Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1558.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= 1560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01045 SCF Done: E(RAPFD) = -1794.26321595 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01740 -24.77232 -24.76165 -19.19509 -14.46380 Alpha occ. eigenvalues -- -14.39664 -14.39440 -14.38006 -14.36568 -10.30882 Alpha occ. eigenvalues -- -10.30498 -10.29979 -10.29939 -10.27798 -10.27018 Alpha occ. eigenvalues -- -10.26627 -10.26577 -10.26167 -10.25971 -10.25743 Alpha occ. eigenvalues -- -10.25270 -10.24571 -10.24551 -10.24403 -10.24354 Alpha occ. eigenvalues -- -10.23679 -10.23629 -10.23416 -10.23390 -10.23036 Alpha occ. eigenvalues -- -10.20747 -8.03379 -5.98025 -5.97654 -5.97389 Alpha occ. eigenvalues -- -1.25569 -1.25044 -1.10907 -1.06297 -1.00928 Alpha occ. eigenvalues -- -0.93541 -0.93068 -0.90197 -0.89986 -0.86719 Alpha occ. eigenvalues -- -0.84731 -0.83471 -0.82097 -0.79696 -0.78618 Alpha occ. eigenvalues -- -0.77604 -0.75910 -0.75089 -0.69259 -0.67897 Alpha occ. eigenvalues -- -0.66279 -0.64995 -0.64496 -0.64305 -0.62186 Alpha occ. eigenvalues -- -0.61083 -0.60835 -0.57817 -0.57592 -0.55880 Alpha occ. eigenvalues -- -0.55302 -0.55102 -0.53730 -0.52992 -0.51605 Alpha occ. eigenvalues -- -0.50482 -0.49401 -0.49234 -0.48461 -0.47900 Alpha occ. eigenvalues -- -0.47543 -0.47250 -0.46154 -0.45639 -0.45427 Alpha occ. eigenvalues -- -0.44838 -0.44580 -0.44379 -0.43782 -0.43621 Alpha occ. eigenvalues -- -0.42827 -0.42037 -0.41678 -0.41067 -0.39592 Alpha occ. eigenvalues -- -0.39434 -0.39011 -0.38955 -0.38147 -0.37796 Alpha occ. eigenvalues -- -0.37357 -0.36944 -0.36588 -0.35693 -0.35254 Alpha occ. eigenvalues -- -0.34805 -0.34454 -0.31420 -0.31255 -0.30236 Alpha occ. eigenvalues -- -0.29775 -0.29607 -0.29381 -0.28343 -0.27667 Alpha occ. eigenvalues -- -0.27004 -0.25360 -0.24351 Alpha virt. eigenvalues -- -0.06798 -0.03647 -0.02364 -0.01836 -0.00470 Alpha virt. eigenvalues -- 0.00866 0.01225 0.02997 0.03126 0.05361 Alpha virt. eigenvalues -- 0.08120 0.08923 0.09998 0.10338 0.10911 Alpha virt. eigenvalues -- 0.12126 0.12773 0.13564 0.13779 0.14363 Alpha virt. eigenvalues -- 0.15186 0.15275 0.15634 0.16145 0.17042 Alpha virt. eigenvalues -- 0.17243 0.17343 0.17751 0.18194 0.18399 Alpha virt. eigenvalues -- 0.18703 0.19666 0.19999 0.20626 0.21428 Alpha virt. eigenvalues -- 0.22499 0.22760 0.23281 0.23743 0.24726 Alpha virt. eigenvalues -- 0.25044 0.25905 0.26659 0.26980 0.28226 Alpha virt. eigenvalues -- 0.28664 0.30056 0.30309 0.30844 0.31758 Alpha virt. eigenvalues -- 0.32718 0.33216 0.34031 0.35031 0.36542 Alpha virt. eigenvalues -- 0.37238 0.38807 0.39295 0.39873 0.40427 Alpha virt. eigenvalues -- 0.43408 0.43587 0.44678 0.46640 0.47916 Alpha virt. eigenvalues -- 0.49005 0.49552 0.50244 0.50723 0.51451 Alpha virt. eigenvalues -- 0.51945 0.53009 0.53348 0.53500 0.54081 Alpha virt. eigenvalues -- 0.54129 0.54925 0.55298 0.55872 0.56329 Alpha virt. eigenvalues -- 0.56766 0.57236 0.57693 0.58221 0.58429 Alpha virt. eigenvalues -- 0.58697 0.59026 0.59320 0.59961 0.60018 Alpha virt. eigenvalues -- 0.60212 0.60840 0.61441 0.62052 0.62469 Alpha virt. eigenvalues -- 0.63559 0.63889 0.65158 0.65488 0.65704 Alpha virt. eigenvalues -- 0.65927 0.66361 0.66971 0.67800 0.68825 Alpha virt. eigenvalues -- 0.70210 0.70467 0.70975 0.71998 0.72676 Alpha virt. eigenvalues -- 0.73299 0.73992 0.74510 0.75420 0.76890 Alpha virt. eigenvalues -- 0.77070 0.77856 0.78293 0.78609 0.79035 Alpha virt. eigenvalues -- 0.79513 0.79816 0.80177 0.80757 0.81658 Alpha virt. eigenvalues -- 0.82182 0.82410 0.82658 0.82936 0.83942 Alpha virt. eigenvalues -- 0.84199 0.84467 0.85089 0.85588 0.86365 Alpha virt. eigenvalues -- 0.87011 0.87281 0.88136 0.88480 0.88636 Alpha virt. eigenvalues -- 0.89345 0.89747 0.90363 0.91056 0.91987 Alpha virt. eigenvalues -- 0.92563 0.92807 0.93786 0.94368 0.94851 Alpha virt. eigenvalues -- 0.95997 0.96488 0.96704 0.98254 0.99134 Alpha virt. eigenvalues -- 1.00321 1.00947 1.01869 1.02181 1.02442 Alpha virt. eigenvalues -- 1.04414 1.05720 1.07023 1.08681 1.10286 Alpha virt. eigenvalues -- 1.10939 1.11091 1.11419 1.12142 1.13426 Alpha virt. eigenvalues -- 1.13898 1.15518 1.16451 1.17546 1.18099 Alpha virt. eigenvalues -- 1.18962 1.20097 1.20759 1.21119 1.22234 Alpha virt. eigenvalues -- 1.22772 1.23751 1.25067 1.26846 1.27023 Alpha virt. eigenvalues -- 1.28295 1.29371 1.29626 1.30785 1.30916 Alpha virt. eigenvalues -- 1.32712 1.33306 1.34640 1.35065 1.35936 Alpha virt. eigenvalues -- 1.36595 1.36781 1.37157 1.37688 1.37806 Alpha virt. eigenvalues -- 1.38406 1.39180 1.40583 1.41066 1.42443 Alpha virt. eigenvalues -- 1.43200 1.43459 1.44325 1.45935 1.47039 Alpha virt. eigenvalues -- 1.47325 1.48545 1.49660 1.50061 1.50668 Alpha virt. eigenvalues -- 1.51248 1.51876 1.52394 1.53942 1.54609 Alpha virt. eigenvalues -- 1.55984 1.57066 1.59856 1.60843 1.62836 Alpha virt. eigenvalues -- 1.63953 1.66435 1.67408 1.68230 1.69631 Alpha virt. eigenvalues -- 1.70160 1.73660 1.74920 1.75293 1.75975 Alpha virt. eigenvalues -- 1.76668 1.77186 1.78146 1.79084 1.80047 Alpha virt. eigenvalues -- 1.80129 1.80559 1.81728 1.82133 1.83226 Alpha virt. eigenvalues -- 1.83520 1.84501 1.85383 1.86176 1.87000 Alpha virt. eigenvalues -- 1.87494 1.88628 1.88840 1.90018 1.90942 Alpha virt. eigenvalues -- 1.91733 1.92176 1.92654 1.93247 1.93720 Alpha virt. eigenvalues -- 1.94325 1.94432 1.95102 1.95829 1.96334 Alpha virt. eigenvalues -- 1.96531 1.97071 1.97504 1.98442 1.99033 Alpha virt. eigenvalues -- 2.00657 2.00934 2.02380 2.03373 2.05091 Alpha virt. eigenvalues -- 2.05378 2.06333 2.06741 2.07548 2.08021 Alpha virt. eigenvalues -- 2.09583 2.10126 2.10315 2.11316 2.11592 Alpha virt. eigenvalues -- 2.12027 2.13591 2.14498 2.15652 2.16187 Alpha virt. eigenvalues -- 2.17068 2.18213 2.21123 2.22570 2.22765 Alpha virt. eigenvalues -- 2.23235 2.24365 2.25314 2.26689 2.26777 Alpha virt. eigenvalues -- 2.27716 2.27971 2.28922 2.29716 2.30425 Alpha virt. eigenvalues -- 2.30932 2.32347 2.32546 2.33260 2.33658 Alpha virt. eigenvalues -- 2.35331 2.35534 2.36366 2.36889 2.37449 Alpha virt. eigenvalues -- 2.39286 2.39657 2.40297 2.40973 2.41468 Alpha virt. eigenvalues -- 2.41570 2.43617 2.44700 2.45105 2.45794 Alpha virt. eigenvalues -- 2.47722 2.48844 2.49292 2.50025 2.50402 Alpha virt. eigenvalues -- 2.51064 2.51819 2.52367 2.53466 2.54246 Alpha virt. eigenvalues -- 2.56243 2.56994 2.57505 2.57822 2.58813 Alpha virt. eigenvalues -- 2.59117 2.60050 2.61679 2.62508 2.63223 Alpha virt. eigenvalues -- 2.63627 2.64554 2.65452 2.65911 2.65960 Alpha virt. eigenvalues -- 2.66696 2.68966 2.69424 2.70444 2.70996 Alpha virt. eigenvalues -- 2.72377 2.73566 2.75082 2.75668 2.76002 Alpha virt. eigenvalues -- 2.77990 2.78298 2.80187 2.81705 2.82375 Alpha virt. eigenvalues -- 2.83435 2.83576 2.85082 2.87141 2.88391 Alpha virt. eigenvalues -- 2.90015 2.91402 2.92118 2.93620 2.95050 Alpha virt. eigenvalues -- 2.96505 2.97431 3.02646 3.04530 3.05494 Alpha virt. eigenvalues -- 3.06242 3.07463 3.08675 3.09427 3.13606 Alpha virt. eigenvalues -- 3.14940 3.17983 3.18445 3.19742 3.21965 Alpha virt. eigenvalues -- 3.23876 3.25675 3.26802 3.29927 3.33913 Alpha virt. eigenvalues -- 3.36412 3.37107 3.39124 3.40294 3.46485 Alpha virt. eigenvalues -- 3.47829 3.48537 3.49061 3.50225 3.52098 Alpha virt. eigenvalues -- 3.53412 3.57972 3.59368 3.78412 3.79671 Alpha virt. eigenvalues -- 3.84234 3.96698 4.04255 4.06375 4.07525 Alpha virt. eigenvalues -- 4.10930 4.12228 4.13960 4.16188 4.16740 Alpha virt. eigenvalues -- 4.19201 4.23966 4.26878 4.28392 4.31734 Alpha virt. eigenvalues -- 4.34708 4.39384 4.41592 4.43322 4.44930 Alpha virt. eigenvalues -- 4.46842 4.48808 4.54520 4.64623 4.65693 Alpha virt. eigenvalues -- 4.69697 4.76446 4.88122 4.91677 5.32580 Alpha virt. eigenvalues -- 5.76417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.277276 -0.000067 0.000000 -0.000453 -0.000012 -0.000004 2 F -0.000067 9.099584 0.000000 0.000018 -0.000029 -0.000001 3 F 0.000000 0.000000 9.090777 0.000000 -0.000000 -0.000000 4 O -0.000453 0.000018 0.000000 8.241350 -0.003939 0.003045 5 N -0.000012 -0.000029 -0.000000 -0.003939 6.731476 0.289388 6 N -0.000004 -0.000001 -0.000000 0.003045 0.289388 6.795837 7 N -0.000000 -0.000000 0.000000 -0.000107 -0.076510 -0.068198 8 N -0.081569 -0.000000 0.000000 -0.018624 -0.000028 -0.000042 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000516 -0.118809 0.468155 11 C 0.000000 0.000030 -0.000002 0.001199 0.378472 -0.106610 12 C 0.001497 -0.006639 0.000000 -0.059576 0.242205 -0.054968 13 C 0.001234 0.001680 -0.000033 0.230664 -0.055014 -0.002802 14 C -0.057515 -0.007699 0.000000 -0.047377 0.004171 -0.000012 15 C 0.001021 -0.000111 -0.000000 -0.006446 -0.000103 0.000000 16 C 0.311647 0.000277 -0.000000 -0.010687 0.000047 -0.000048 17 C 0.313453 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.083876 0.000000 0.000000 0.000534 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003307 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000242 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000234 -0.060678 0.003592 -0.051052 -0.005007 0.000076 27 C 0.000004 0.002905 -0.038139 -0.009000 0.000678 0.000044 28 C 0.000000 -0.000062 0.286257 0.000760 -0.000013 0.000002 29 C 0.000000 0.002934 -0.043154 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042501 0.003325 -0.000063 0.000000 0.000001 31 C -0.000025 0.279636 0.000109 0.003081 -0.001185 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005439 -0.047993 33 H -0.000000 -0.000140 -0.000001 0.000042 -0.042191 0.003124 34 H 0.001019 0.000002 0.000000 0.283533 -0.000800 0.003333 35 H -0.001935 0.016395 -0.000000 0.003391 0.000001 -0.000002 36 H -0.027825 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000057 -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 0.000170 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000756 0.016000 -0.000077 0.000016 42 H -0.000000 -0.000018 -0.000931 0.000000 0.000000 0.000000 43 H 0.000000 0.000052 -0.000017 0.000000 0.000000 0.000000 44 H 0.000126 0.014573 -0.000000 0.003220 -0.032246 0.002899 45 H -0.001114 0.000122 -0.000000 -0.002060 -0.033836 0.005227 46 H 0.000118 -0.000005 0.000000 0.012341 -0.000002 -0.000001 47 H 0.002318 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000236 0.000067 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081569 -0.000000 -0.000000 0.000000 0.001497 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006639 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000107 -0.018624 -0.000000 0.000516 0.001199 -0.059576 5 N -0.076510 -0.000028 -0.000000 -0.118809 0.378472 0.242205 6 N -0.068198 -0.000042 -0.000000 0.468155 -0.106610 -0.054968 7 N 6.772926 0.000000 0.000000 0.453089 0.505532 0.006154 8 N 0.000000 6.971130 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.745010 -0.000000 -0.000000 0.000000 10 C 0.453089 0.000001 -0.000000 4.724493 -0.127082 0.008885 11 C 0.505532 -0.000005 -0.000000 -0.127082 4.713043 -0.038880 12 C 0.006154 -0.005898 0.000000 0.008885 -0.038880 5.092273 13 C 0.000035 -0.002830 0.000000 0.000354 -0.004917 0.333935 14 C -0.000001 -0.062039 0.000000 0.000006 0.000167 -0.071891 15 C 0.000000 -0.005084 -0.000000 -0.000000 -0.000001 0.005325 16 C -0.000000 0.403003 0.000000 0.000002 -0.000012 -0.007725 17 C 0.000000 -0.103021 -0.000000 0.000000 0.000000 -0.000095 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H 0.000003 0.000715 0.000172 0.004718 -0.003084 -0.003296 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000012 42 H -0.004844 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509856 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517385 -0.019711 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019711 0.511931 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542444 -0.026355 -0.025434 47 H -0.000000 -0.000001 -0.000003 -0.026355 0.546015 -0.025485 48 H -0.000001 -0.000006 -0.000003 -0.025434 -0.025485 0.543407 Mulliken charges: 1 1 S 0.341564 2 F -0.300309 3 F -0.301029 4 O -0.590624 5 N -0.282098 6 N -0.290446 7 N -0.521636 8 N -0.529961 9 N -0.538338 10 C 0.180625 11 C 0.274865 12 C -0.120749 13 C 0.240656 14 C -0.169227 15 C -0.378136 16 C 0.060216 17 C -0.395547 18 C 0.268693 19 C 0.283111 20 C 0.060249 21 C -0.155058 22 C -0.116341 23 C 0.040177 24 C -0.113021 25 C -0.144797 26 C -0.048886 27 C -0.184784 28 C 0.355409 29 C -0.187973 30 C -0.181162 31 C 0.330609 32 H 0.161770 33 H 0.186821 34 H 0.352891 35 H 0.171539 36 H 0.208838 37 H 0.163769 38 H 0.175319 39 H 0.174462 40 H 0.169137 41 H 0.177367 42 H 0.172385 43 H 0.175719 44 H 0.183763 45 H 0.183857 46 H 0.153613 47 H 0.150879 48 H 0.151822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341564 2 F -0.300309 3 F -0.301029 4 O -0.237733 5 N -0.282098 6 N -0.290446 7 N -0.521636 8 N -0.529961 9 N -0.538338 10 C 0.342395 11 C 0.461686 12 C 0.246871 13 C 0.240656 14 C 0.002311 15 C 0.078178 16 C 0.060216 17 C -0.186710 18 C 0.268693 19 C 0.283111 20 C 0.060249 21 C 0.008711 22 C 0.058978 23 C 0.040177 24 C 0.061440 25 C 0.024340 26 C -0.048886 27 C -0.007417 28 C 0.355409 29 C -0.015588 30 C -0.005443 31 C 0.330609 Electronic spatial extent (au): = 99688.0894 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2226 Y= 0.9777 Z= -3.1359 Tot= 11.6934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3690 YY= -185.8747 ZZ= -228.8230 XY= -91.9684 XZ= -85.4026 YZ= -6.4824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3199 YY= 18.8142 ZZ= -24.1341 XY= -91.9684 XZ= -85.4026 YZ= -6.4824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.4307 YYY= -4903.4392 ZZZ= -3825.0533 XYY= -949.1951 XXY= -1664.1814 XXZ= -1202.8106 XZZ= -949.7339 YZZ= -1535.3656 YYZ= -1171.0581 XYZ= -538.5457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.7900 YYYY= -89963.6034 ZZZZ= -57438.8464 XXXY= -2188.9531 XXXZ= -2802.5975 YYYX= -11010.5057 YYYZ= -26517.1820 ZZZX= -11843.9088 ZZZY= -23585.8839 XXYY= -15958.4492 XXZZ= -10766.8695 YYZZ= -21234.2431 XXYZ= -8409.3118 YYXZ= -4771.5860 ZZXY= -5190.9427 N-N= 3.136216147762D+03 E-N=-1.047257051174D+04 KE= 1.781321564453D+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 0.001061631 -0.000653070 0.000609467 2 9 0.001637192 -0.000475281 -0.000734308 3 9 0.003145578 -0.000832777 -0.001575181 4 8 0.003494239 0.000141348 0.000713747 5 7 0.001295592 0.001757257 -0.002167520 6 7 0.000749190 0.001513986 -0.001400602 7 7 0.002810006 0.000022642 0.001180714 8 7 0.002373695 0.000147052 -0.000686000 9 7 0.001225157 -0.000617220 0.001000687 10 6 0.002898433 0.000002407 0.001830676 11 6 -0.005542748 -0.002482426 -0.000078065 12 6 -0.002895603 -0.000850114 -0.000143543 13 6 -0.002261218 0.000625705 -0.000996986 14 6 -0.000031212 0.000527340 0.000091070 15 6 0.000251475 0.000207431 -0.000157772 16 6 -0.001951624 0.000507684 0.000425523 17 6 -0.000233899 0.000016888 -0.000216263 18 6 -0.000466957 0.000313697 -0.000124900 19 6 -0.001865327 0.001019028 -0.001702306 20 6 -0.000483541 0.000058701 -0.000357109 21 6 -0.000819548 0.000596970 0.000993035 22 6 -0.000169158 -0.000028909 0.001588144 23 6 -0.000189091 0.000094057 -0.000075494 24 6 0.001683541 -0.000624580 -0.000868995 25 6 0.000596982 -0.000107915 -0.000350418 26 6 -0.000164834 0.000208888 0.000586233 27 6 0.000665637 0.000225251 -0.000382409 28 6 -0.003753576 0.000930219 0.002042321 29 6 0.000519378 -0.000106612 -0.000366647 30 6 -0.000180631 0.000036229 -0.000019638 31 6 -0.001299665 0.000406097 0.000517462 32 1 0.000404266 0.000018985 0.000264253 33 1 -0.000298672 -0.000013238 0.000428137 34 1 -0.001818562 -0.001679400 0.000754258 35 1 0.000376864 -0.000398702 0.000180603 36 1 -0.000403269 0.000209444 0.000076508 37 1 0.000229784 -0.000389590 0.000192507 38 1 -0.000591413 0.000243709 -0.000139465 39 1 -0.000154713 0.000017398 -0.000491425 40 1 0.000369177 -0.000312635 0.000067050 41 1 -0.000007009 -0.000261313 -0.000444342 42 1 -0.000390960 0.000162889 -0.000074217 43 1 0.000245556 -0.000000057 -0.000209339 44 1 0.000507176 -0.000286250 0.000567778 45 1 -0.000493852 0.000204930 -0.000394558 46 1 -0.000029784 -0.000443682 0.000077751 47 1 0.000210007 0.000389803 0.000056488 48 1 -0.000253690 -0.000042267 -0.000086912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542748 RMS 0.001129791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004735307 RMS 0.000732767 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=-8.67344287D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05839794 RMS(Int)= 0.00065201 Iteration 2 RMS(Cart)= 0.00113828 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00058 0.00000 -0.00186 -0.00185 3.28449 R2 3.24382 -0.00091 0.00000 -0.00284 -0.00284 3.24098 R3 2.56616 -0.00184 0.00000 -0.00344 -0.00344 2.56272 R4 2.53480 0.00360 0.00000 0.00631 0.00631 2.54111 R5 2.64697 0.00249 0.00000 0.00547 0.00547 2.65244 R6 1.84223 0.00161 0.00000 0.00307 0.00307 1.84530 R7 2.54866 0.00173 0.00000 0.00278 0.00278 2.55144 R8 2.54755 -0.00293 0.00000 -0.00551 -0.00552 2.54204 R9 2.71774 0.00243 0.00000 0.00609 0.00609 2.72382 R10 2.49635 0.00035 0.00000 0.00063 0.00063 2.49698 R11 2.56604 0.00023 0.00000 0.00079 0.00079 2.56683 R12 2.49023 0.00474 0.00000 0.00771 0.00771 2.49794 R13 2.46123 0.00088 0.00000 0.00140 0.00140 2.46263 R14 2.59958 0.00045 0.00000 0.00100 0.00100 2.60059 R15 2.19699 0.00170 0.00000 0.00134 0.00134 2.19833 R16 2.04303 0.00048 0.00000 0.00135 0.00135 2.04437 R17 2.04273 -0.00016 0.00000 -0.00045 -0.00045 2.04227 R18 2.93835 -0.00004 0.00000 -0.00016 -0.00016 2.93819 R19 2.06259 -0.00071 0.00000 -0.00203 -0.00203 2.06055 R20 2.06294 -0.00036 0.00000 -0.00103 -0.00103 2.06191 R21 2.95482 -0.00101 0.00000 -0.00380 -0.00380 2.95102 R22 2.87260 0.00075 0.00000 0.00246 0.00246 2.87506 R23 2.89666 -0.00003 0.00000 -0.00011 -0.00011 2.89655 R24 2.83740 -0.00021 0.00000 -0.00066 -0.00066 2.83674 R25 2.06714 -0.00056 0.00000 -0.00164 -0.00164 2.06550 R26 2.06362 0.00023 0.00000 0.00066 0.00066 2.06428 R27 2.06616 -0.00038 0.00000 -0.00110 -0.00110 2.06506 R28 2.06578 0.00006 0.00000 0.00018 0.00018 2.06596 R29 2.59151 0.00027 0.00000 0.00050 0.00050 2.59201 R30 2.04241 0.00023 0.00000 0.00063 0.00063 2.04305 R31 2.77206 -0.00018 0.00000 -0.00049 -0.00049 2.77158 R32 2.70247 -0.00103 0.00000 -0.00250 -0.00250 2.69997 R33 2.64938 0.00119 0.00000 0.00261 0.00261 2.65199 R34 2.64890 0.00137 0.00000 0.00300 0.00300 2.65189 R35 2.61866 -0.00017 0.00000 -0.00035 -0.00035 2.61831 R36 2.05211 -0.00027 0.00000 -0.00077 -0.00077 2.05134 R37 2.64961 0.00116 0.00000 0.00258 0.00258 2.65219 R38 2.05093 -0.00006 0.00000 -0.00016 -0.00016 2.05078 R39 2.64792 0.00096 0.00000 0.00211 0.00211 2.65002 R40 2.62030 -0.00032 0.00000 -0.00068 -0.00068 2.61963 R41 2.05097 0.00005 0.00000 0.00014 0.00014 2.05111 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04987 R43 2.63509 0.00071 0.00000 0.00155 0.00155 2.63664 R44 2.63868 0.00015 0.00000 0.00037 0.00037 2.63905 R45 2.62289 -0.00010 0.00000 -0.00023 -0.00023 2.62266 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04644 R47 2.62372 -0.00012 0.00000 -0.00029 -0.00029 2.62343 R48 2.63003 -0.00017 0.00000 -0.00039 -0.00040 2.62964 R49 2.04972 0.00007 0.00000 0.00020 0.00020 2.04993 R50 2.61955 0.00032 0.00000 0.00067 0.00067 2.62022 R51 2.05045 -0.00010 0.00000 -0.00028 -0.00028 2.05017 A1 1.56259 0.00029 0.00000 0.00066 0.00066 1.56326 A2 1.86042 -0.00168 0.00000 -0.01045 -0.01045 1.84997 A3 1.91552 -0.00058 0.00000 -0.00313 -0.00314 1.91238 A4 2.10058 0.00181 0.00000 0.00781 0.00781 2.10840 A5 2.26117 -0.00122 0.00000 -0.00434 -0.00434 2.25683 A6 1.78255 0.00241 0.00000 0.00900 0.00901 1.79155 A7 1.78328 0.00094 0.00000 0.00560 0.00560 1.78887 A8 1.96359 -0.00110 0.00000 -0.00384 -0.00383 1.95976 A9 2.01515 -0.00246 0.00000 -0.01013 -0.01013 2.00502 A10 2.11981 0.00122 0.00000 0.00498 0.00498 2.12479 A11 2.14820 0.00124 0.00000 0.00516 0.00515 2.15335 A12 1.92817 -0.00030 0.00000 -0.00128 -0.00128 1.92688 A13 2.14363 -0.00021 0.00000 -0.00164 -0.00164 2.14199 A14 2.21139 0.00052 0.00000 0.00290 0.00290 2.21429 A15 1.94110 -0.00082 0.00000 -0.00321 -0.00321 1.93789 A16 1.91278 -0.00018 0.00000 -0.00386 -0.00386 1.90892 A17 1.85838 0.00076 0.00000 0.00726 0.00726 1.86564 A18 1.93055 0.00062 0.00000 0.00256 0.00255 1.93311 A19 1.91935 -0.00001 0.00000 0.00080 0.00080 1.92015 A20 1.89994 -0.00037 0.00000 -0.00347 -0.00346 1.89648 A21 1.92148 0.00014 0.00000 -0.00291 -0.00297 1.91850 A22 1.92890 -0.00080 0.00000 -0.00897 -0.00903 1.91987 A23 1.86861 0.00049 0.00000 0.00788 0.00790 1.87651 A24 1.91484 -0.00031 0.00000 -0.00509 -0.00513 1.90970 A25 1.89900 -0.00023 0.00000 0.00193 0.00195 1.90094 A26 1.93038 0.00074 0.00000 0.00761 0.00763 1.93800 A27 1.93621 0.00058 0.00000 0.00123 0.00120 1.93741 A28 1.91501 -0.00159 0.00000 -0.01253 -0.01253 1.90248 A29 1.89021 0.00050 0.00000 0.00610 0.00611 1.89632 A30 1.91551 0.00062 0.00000 0.00094 0.00091 1.91642 A31 1.91164 -0.00050 0.00000 0.00060 0.00058 1.91222 A32 1.89462 0.00038 0.00000 0.00381 0.00383 1.89845 A33 1.91638 0.00046 0.00000 0.00370 0.00370 1.92008 A34 1.93361 -0.00050 0.00000 -0.00440 -0.00440 1.92921 A35 1.92708 0.00012 0.00000 0.00118 0.00118 1.92826 A36 1.89999 -0.00008 0.00000 -0.00129 -0.00129 1.89870 A37 1.89182 -0.00001 0.00000 0.00248 0.00247 1.89429 A38 1.89416 0.00001 0.00000 -0.00162 -0.00162 1.89254 A39 1.98109 0.00043 0.00000 0.00188 0.00187 1.98296 A40 2.14705 0.00120 0.00000 0.00468 0.00465 2.15170 A41 2.15505 -0.00163 0.00000 -0.00659 -0.00661 2.14843 A42 1.92694 -0.00016 0.00000 -0.00097 -0.00097 1.92597 A43 2.11199 -0.00031 0.00000 -0.00187 -0.00187 2.11012 A44 2.24383 0.00047 0.00000 0.00297 0.00297 2.24681 A45 1.99046 0.00053 0.00000 0.00227 0.00227 1.99273 A46 2.08318 -0.00027 0.00000 -0.00115 -0.00115 2.08203 A47 2.20946 -0.00026 0.00000 -0.00109 -0.00109 2.20837 A48 2.11744 -0.00032 0.00000 -0.00132 -0.00132 2.11612 A49 2.08919 -0.00019 0.00000 -0.00081 -0.00081 2.08838 A50 2.07655 0.00050 0.00000 0.00213 0.00213 2.07868 A51 2.10785 -0.00033 0.00000 -0.00129 -0.00129 2.10655 A52 2.09504 0.00052 0.00000 0.00290 0.00289 2.09793 A53 2.08006 -0.00019 0.00000 -0.00153 -0.00153 2.07853 A54 2.09101 -0.00057 0.00000 -0.00237 -0.00237 2.08864 A55 2.10481 -0.00038 0.00000 -0.00294 -0.00294 2.10187 A56 2.08731 0.00095 0.00000 0.00532 0.00532 2.09263 A57 2.09369 -0.00041 0.00000 -0.00172 -0.00172 2.09196 A58 2.09723 -0.00082 0.00000 -0.00334 -0.00334 2.09390 A59 2.09226 0.00123 0.00000 0.00506 0.00506 2.09732 A60 2.09213 -0.00088 0.00000 -0.00385 -0.00385 2.08828 A61 2.08765 0.00096 0.00000 0.00515 0.00515 2.09279 A62 2.10341 -0.00008 0.00000 -0.00130 -0.00130 2.10210 A63 2.10649 0.00005 0.00000 0.00035 0.00035 2.10684 A64 2.07896 0.00046 0.00000 0.00284 0.00284 2.08180 A65 2.09772 -0.00051 0.00000 -0.00320 -0.00320 2.09452 A66 2.09785 0.00077 0.00000 0.00305 0.00305 2.10089 A67 2.13706 -0.00012 0.00000 -0.00051 -0.00052 2.13655 A68 2.04738 -0.00065 0.00000 -0.00238 -0.00238 2.04500 A69 2.09471 0.00004 0.00000 0.00026 0.00025 2.09496 A70 2.08446 0.00034 0.00000 0.00214 0.00213 2.08659 A71 2.10392 -0.00038 0.00000 -0.00230 -0.00231 2.10161 A72 2.07437 -0.00062 0.00000 -0.00242 -0.00242 2.07195 A73 2.07677 0.00013 0.00000 0.00057 0.00057 2.07734 A74 2.13204 0.00048 0.00000 0.00184 0.00185 2.13389 A75 2.06618 -0.00035 0.00000 -0.00170 -0.00170 2.06448 A76 2.09500 0.00060 0.00000 0.00353 0.00353 2.09853 A77 2.12201 -0.00026 0.00000 -0.00183 -0.00183 2.12018 A78 2.08173 0.00008 0.00000 0.00034 0.00034 2.08207 A79 2.12207 -0.00035 0.00000 -0.00210 -0.00210 2.11996 A80 2.07939 0.00027 0.00000 0.00176 0.00176 2.08116 A81 2.08528 -0.00047 0.00000 -0.00191 -0.00191 2.08336 A82 2.05352 0.00008 0.00000 0.00025 0.00025 2.05377 A83 2.14433 0.00039 0.00000 0.00164 0.00164 2.14598 A84 3.13973 0.00012 0.00000 0.00657 0.00657 3.14630 A85 3.14472 -0.00015 0.00000 -0.00827 -0.00827 3.13645 D1 -0.00078 -0.00003 0.00000 -0.00307 -0.00308 -0.00387 D2 -3.14071 0.00014 0.00000 0.00968 0.00972 -3.13099 D3 0.00840 0.00002 0.00000 0.00181 0.00181 0.01021 D4 -3.10463 -0.00009 0.00000 -0.00291 -0.00290 -3.10753 D5 1.18929 0.00076 0.00000 0.05369 0.05371 1.24300 D6 -0.92880 0.00159 0.00000 0.06789 0.06787 -0.86093 D7 -3.03232 0.00084 0.00000 0.05899 0.05900 -2.97332 D8 0.01233 -0.00003 0.00000 -0.00227 -0.00228 0.01005 D9 3.04806 -0.00009 0.00000 0.00037 0.00037 3.04844 D10 -0.01516 0.00012 0.00000 0.00422 0.00420 -0.01096 D11 3.12939 0.00025 0.00000 0.00859 0.00857 3.13796 D12 -3.03822 -0.00006 0.00000 0.00028 0.00028 -3.03793 D13 0.10634 0.00007 0.00000 0.00465 0.00465 0.11099 D14 -1.58724 0.00017 0.00000 0.00837 0.00838 -1.57887 D15 2.55583 0.00006 0.00000 0.00994 0.00993 2.56577 D16 0.50357 0.00017 0.00000 0.01201 0.01201 0.51558 D17 1.42501 0.00021 0.00000 0.01193 0.01193 1.43694 D18 -0.71510 0.00009 0.00000 0.01350 0.01349 -0.70161 D19 -2.76737 0.00021 0.00000 0.01557 0.01557 -2.75180 D20 -0.00606 -0.00002 0.00000 -0.00020 -0.00019 -0.00625 D21 3.12778 0.00001 0.00000 0.00008 0.00007 3.12785 D22 -0.00260 0.00009 0.00000 0.00259 0.00258 -0.00002 D23 -3.13629 0.00006 0.00000 0.00231 0.00231 -3.13398 D24 0.01047 -0.00010 0.00000 -0.00390 -0.00391 0.00656 D25 -3.13423 -0.00025 0.00000 -0.00849 -0.00851 3.14045 D26 -0.00714 0.00003 0.00000 0.00346 0.00346 -0.00368 D27 3.13277 -0.00014 0.00000 -0.00934 -0.00931 3.12347 D28 0.01400 -0.00001 0.00000 -0.00204 -0.00203 0.01197 D29 -3.14046 0.00003 0.00000 0.00071 0.00071 -3.13975 D30 0.88130 0.00099 0.00000 0.06807 0.06807 0.94937 D31 3.00776 -0.00012 0.00000 0.05167 0.05167 3.05943 D32 -1.16145 0.00045 0.00000 0.05908 0.05908 -1.10236 D33 3.01113 0.00063 0.00000 0.06272 0.06272 3.07385 D34 -1.14560 -0.00048 0.00000 0.04632 0.04632 -1.09927 D35 0.96838 0.00009 0.00000 0.05374 0.05374 1.02212 D36 -1.17290 0.00056 0.00000 0.06056 0.06056 -1.11234 D37 0.95356 -0.00055 0.00000 0.04416 0.04416 0.99772 D38 3.06754 0.00002 0.00000 0.05158 0.05157 3.11911 D39 -1.02053 -0.00046 0.00000 -0.02376 -0.02374 -1.04427 D40 1.09888 -0.00035 0.00000 -0.03015 -0.03011 1.06877 D41 -3.11900 -0.00051 0.00000 -0.02912 -0.02910 3.13508 D42 3.14064 0.00010 0.00000 -0.01093 -0.01095 3.12969 D43 -1.02313 0.00020 0.00000 -0.01732 -0.01732 -1.04046 D44 1.04217 0.00004 0.00000 -0.01628 -0.01631 1.02586 D45 1.04568 0.00012 0.00000 -0.01487 -0.01487 1.03080 D46 -3.11809 0.00022 0.00000 -0.02125 -0.02125 -3.13934 D47 -1.05279 0.00006 0.00000 -0.02022 -0.02023 -1.07302 D48 -0.04909 -0.00003 0.00000 0.02283 0.02285 -0.02624 D49 3.13921 -0.00008 0.00000 0.01887 0.01888 -3.12509 D50 2.02708 0.00029 0.00000 0.02483 0.02483 2.05191 D51 -1.06780 0.00024 0.00000 0.02087 0.02086 -1.04694 D52 -2.15167 0.00021 0.00000 0.02448 0.02447 -2.12721 D53 1.03663 0.00016 0.00000 0.02052 0.02050 1.05713 D54 0.99809 -0.00044 0.00000 0.00050 0.00051 0.99860 D55 3.09734 -0.00056 0.00000 -0.00151 -0.00152 3.09582 D56 -1.08689 -0.00079 0.00000 -0.00564 -0.00564 -1.09253 D57 -1.12103 0.00076 0.00000 0.01480 0.01481 -1.10622 D58 0.97821 0.00064 0.00000 0.01278 0.01279 0.99100 D59 3.07717 0.00040 0.00000 0.00866 0.00866 3.08583 D60 3.08377 0.00022 0.00000 0.00921 0.00921 3.09299 D61 -1.10017 0.00010 0.00000 0.00719 0.00719 -1.09298 D62 0.99879 -0.00013 0.00000 0.00307 0.00307 1.00185 D63 2.33916 0.00010 0.00000 0.02670 0.02670 2.36586 D64 -0.80060 0.00029 0.00000 0.04071 0.04070 -0.75990 D65 -1.81223 0.00020 0.00000 0.02070 0.02071 -1.79151 D66 1.33120 0.00039 0.00000 0.03471 0.03471 1.36591 D67 0.27659 0.00019 0.00000 0.02429 0.02429 0.30088 D68 -2.86317 0.00038 0.00000 0.03829 0.03829 -2.82488 D69 -0.01428 -0.00002 0.00000 -0.00034 -0.00034 -0.01462 D70 3.14128 -0.00006 0.00000 -0.00332 -0.00332 3.13796 D71 3.09600 0.00009 0.00000 0.00473 0.00473 3.10073 D72 -0.03162 0.00004 0.00000 0.00175 0.00175 -0.02987 D73 2.84878 0.00001 0.00000 0.00124 0.00125 2.85002 D74 -0.29227 0.00004 0.00000 0.00324 0.00325 -0.28903 D75 -0.30745 0.00006 0.00000 0.00439 0.00439 -0.30307 D76 2.83468 0.00009 0.00000 0.00639 0.00639 2.84107 D77 3.12862 0.00006 0.00000 0.00308 0.00308 3.13170 D78 -0.03686 0.00014 0.00000 0.00683 0.00683 -0.03003 D79 -0.01351 0.00003 0.00000 0.00109 0.00109 -0.01242 D80 3.10419 0.00011 0.00000 0.00484 0.00484 3.10904 D81 -3.13201 -0.00007 0.00000 -0.00329 -0.00329 -3.13530 D82 0.00313 -0.00010 0.00000 -0.00483 -0.00484 -0.00171 D83 0.01012 -0.00003 0.00000 -0.00133 -0.00133 0.00878 D84 -3.13794 -0.00007 0.00000 -0.00288 -0.00288 -3.14081 D85 0.00699 0.00001 0.00000 0.00038 0.00038 0.00737 D86 3.13735 0.00004 0.00000 0.00151 0.00150 3.13886 D87 -3.11091 -0.00008 0.00000 -0.00340 -0.00340 -3.11431 D88 0.01945 -0.00005 0.00000 -0.00227 -0.00227 0.01718 D89 3.14119 -0.00003 0.00000 -0.00151 -0.00151 3.13969 D90 0.00305 -0.00004 0.00000 -0.00163 -0.00163 0.00142 D91 0.01072 -0.00005 0.00000 -0.00257 -0.00257 0.00815 D92 -3.12742 -0.00006 0.00000 -0.00270 -0.00270 -3.13012 D93 3.13866 0.00003 0.00000 0.00127 0.00127 3.13992 D94 -0.00083 0.00007 0.00000 0.00303 0.00303 0.00220 D95 -0.00639 0.00003 0.00000 0.00140 0.00140 -0.00500 D96 3.13730 0.00007 0.00000 0.00316 0.00316 3.14046 D97 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D98 -3.13534 0.00004 0.00000 0.00163 0.00163 -3.13371 D99 3.13920 -0.00004 0.00000 -0.00168 -0.00167 3.13753 D100 0.00414 -0.00000 0.00000 -0.00014 -0.00014 0.00400 D101 -3.09797 -0.00006 0.00000 -0.00366 -0.00367 -3.10164 D102 0.02883 0.00011 0.00000 0.00419 0.00420 0.03303 D103 -0.00074 -0.00001 0.00000 0.00014 0.00014 -0.00061 D104 3.12606 0.00017 0.00000 0.00799 0.00800 3.13406 D105 -0.03498 0.00012 0.00000 0.00552 0.00551 -0.02947 D106 3.09508 0.00008 0.00000 0.00371 0.00371 3.09879 D107 -3.13114 0.00004 0.00000 0.00153 0.00153 -3.12961 D108 -0.00107 0.00000 0.00000 -0.00028 -0.00028 -0.00135 D109 3.14142 -0.00003 0.00000 -0.00120 -0.00120 3.14023 D110 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00218 D111 0.01478 -0.00021 0.00000 -0.00918 -0.00917 0.00562 D112 -3.12440 -0.00018 0.00000 -0.00804 -0.00803 -3.13243 D113 -3.14104 0.00003 0.00000 0.00125 0.00125 -3.13978 D114 -0.00148 0.00005 0.00000 0.00200 0.00200 0.00052 D115 -0.00185 0.00000 0.00000 0.00011 0.00011 -0.00175 D116 3.13771 0.00002 0.00000 0.00085 0.00086 3.13856 D117 0.00003 -0.00001 0.00000 -0.00024 -0.00024 -0.00021 D118 3.14154 -0.00002 0.00000 -0.00087 -0.00087 3.14067 D119 -3.13950 -0.00002 0.00000 -0.00101 -0.00100 -3.14050 D120 0.00201 -0.00004 0.00000 -0.00164 -0.00164 0.00038 D121 3.13170 -0.00003 0.00000 -0.00145 -0.00146 3.13025 D122 0.00144 0.00001 0.00000 0.00034 0.00034 0.00178 D123 -0.00981 -0.00002 0.00000 -0.00084 -0.00084 -0.01065 D124 -3.14007 0.00002 0.00000 0.00095 0.00096 -3.13912 Item Value Threshold Converged? Maximum Force 0.004735 0.000002 NO RMS Force 0.000733 0.000001 NO Maximum Displacement 0.234760 0.000006 NO RMS Displacement 0.058416 0.000004 NO Predicted change in Energy=-4.578911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.026736 7.923515 6.684057 2 9 0 -1.994227 10.848456 2.838725 3 9 0 2.462966 9.461946 0.067744 4 8 0 1.000738 8.349379 4.504956 5 7 0 1.071813 11.106056 5.124996 6 7 0 2.075239 10.808993 5.978127 7 7 0 2.740312 12.377242 4.495092 8 7 0 -0.542735 7.364983 6.456833 9 7 0 3.879228 4.391193 11.893905 10 6 0 3.050531 11.598340 5.563771 11 6 0 1.488315 12.034600 4.245302 12 6 0 -0.167222 10.370329 5.158010 13 6 0 -0.114649 9.145611 4.201567 14 6 0 -1.425005 8.310170 4.355340 15 6 0 -1.418858 7.100305 3.414257 16 6 0 -1.545357 7.847107 5.778190 17 6 0 -2.216278 7.257320 8.040799 18 6 0 -0.896277 7.031356 7.744291 19 6 0 3.064058 4.839227 11.195301 20 6 0 0.118188 6.475233 8.645771 21 6 0 -0.081389 6.442572 10.034496 22 6 0 0.879673 5.903927 10.874712 23 6 0 2.069263 5.393480 10.332429 24 6 0 2.284900 5.429967 8.947256 25 6 0 1.314363 5.967413 8.116059 26 6 0 0.052095 9.642131 2.773150 27 6 0 1.189087 9.305979 2.037635 28 6 0 1.356431 9.801619 0.752152 29 6 0 0.423852 10.637365 0.152917 30 6 0 -0.714505 10.980796 0.875824 31 6 0 -0.879465 10.481932 2.158974 32 1 0 4.014932 11.616625 6.053634 33 1 0 0.853057 12.424706 3.462851 34 1 0 0.799944 7.918819 5.358089 35 1 0 -2.278212 8.951855 4.120898 36 1 0 -2.748324 7.050614 8.958976 37 1 0 -0.986723 6.857942 10.466000 38 1 0 0.721922 5.883197 11.948210 39 1 0 3.206879 5.034982 8.532481 40 1 0 1.471972 5.991879 7.043102 41 1 0 1.940026 8.662703 2.479242 42 1 0 0.589309 11.008134 -0.853011 43 1 0 -1.475914 11.630966 0.458037 44 1 0 -0.989545 11.034563 4.890531 45 1 0 -0.309626 10.035125 6.186550 46 1 0 -0.541490 6.479449 3.609283 47 1 0 -2.317368 6.495904 3.561055 48 1 0 -1.388542 7.427012 2.371394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940438 0.000000 3 F 8.733796 5.428381 0.000000 4 O 4.598955 4.241642 4.802579 0.000000 5 N 5.418242 3.833275 5.496745 2.826441 0.000000 6 N 5.903767 5.139840 6.074331 3.061779 1.350164 7 N 7.608291 5.243720 5.308228 4.387471 2.190110 8 N 2.556140 5.228013 7.365592 2.676036 4.286744 9 N 9.344098 12.577361 12.945131 8.862816 9.939270 10 C 7.189754 5.782542 5.925852 3.984782 2.085712 11 C 6.575274 3.938718 5.002048 3.726393 1.345188 12 C 4.061100 2.990926 5.801195 2.423809 1.441386 13 C 4.017029 2.879207 4.881871 1.403609 2.470579 14 C 2.852712 3.011151 5.901388 2.430669 3.826676 15 C 3.735577 3.835482 5.643142 2.933300 5.017580 16 C 1.738079 4.224930 7.161253 2.890675 4.230483 17 C 1.715053 6.325119 9.503963 4.903465 5.841765 18 C 2.541437 6.311919 8.724772 3.978585 5.228504 19 C 8.183027 11.468629 12.064550 7.831933 8.949346 20 C 3.979496 7.570281 9.380884 4.630083 5.894894 21 C 4.700394 8.651582 10.720378 5.948338 6.868853 22 C 6.074566 9.863303 11.487248 6.824125 7.756178 23 C 6.758765 10.120490 11.048582 6.621067 7.793958 24 C 6.289144 9.218737 9.753681 5.468644 6.949765 25 C 4.972133 7.913381 8.849092 4.337302 5.950709 26 C 5.265742 2.376332 3.628221 2.360145 2.951962 27 C 6.424453 3.626909 2.351078 2.652966 3.575727 28 C 7.610974 4.083695 1.344697 4.039685 4.572125 29 C 7.869391 3.620115 2.355175 4.950547 5.035980 30 C 6.959091 2.346952 3.613339 4.799688 4.611082 31 C 5.624291 1.356133 4.072524 3.685997 3.604761 32 H 7.976314 6.858259 6.548445 4.707300 3.128098 33 H 6.759414 3.313778 4.785030 4.209048 2.132936 34 H 4.049900 4.768370 5.756269 0.976492 3.207292 35 H 2.861390 2.306883 6.258356 3.355889 4.107489 36 H 2.452494 7.242219 10.584237 5.964944 6.763095 37 H 4.427210 8.666867 11.260769 6.458207 7.128139 38 H 6.776920 10.724457 12.529332 7.846135 8.599821 39 H 7.114650 9.657476 9.581398 5.663324 7.281991 40 H 4.909023 7.299155 7.853602 3.496006 5.476684 41 H 6.549473 4.514985 2.593757 2.254762 3.704563 42 H 8.910558 4.508777 2.597899 5.995503 5.998247 43 H 7.410369 2.559032 4.513508 5.768897 5.342935 44 H 4.128620 2.292145 6.136142 3.364537 2.075881 45 H 3.476938 3.835012 6.742076 2.717822 2.045034 46 H 4.209039 4.668236 5.519469 2.584054 5.128901 47 H 3.506339 4.423900 6.622100 3.916138 5.931775 48 H 4.639963 3.505929 4.927664 3.333392 5.212585 6 7 8 9 10 6 N 0.000000 7 N 2.258566 0.000000 8 N 4.352488 6.304725 0.000000 9 N 8.912854 10.946074 7.613077 0.000000 10 C 1.321346 1.358307 5.624094 9.628100 0.000000 11 C 2.202107 1.321853 5.551698 11.074261 2.090264 12 C 2.427684 3.594568 3.295459 9.874011 3.467938 13 C 3.273930 4.322083 2.905187 9.885727 4.229639 14 C 4.596658 5.823270 2.467397 10.016149 5.683555 15 C 5.704078 6.805363 3.177249 10.359220 6.695384 16 C 4.682035 6.366743 1.303169 8.875327 5.936321 17 C 5.940212 7.959487 2.306792 7.759917 7.260813 18 C 5.120525 7.236060 1.376171 6.855305 6.417889 19 C 7.989667 10.090554 6.468500 1.163307 8.797722 20 C 5.452325 7.677068 2.453554 5.388787 6.659098 21 C 6.338044 8.594609 3.723353 4.832396 7.508545 22 C 7.033178 9.277141 4.865756 3.510620 8.083629 23 C 6.948940 9.126759 5.072436 2.592057 7.886905 24 C 6.147651 8.264006 4.235802 3.507659 7.076933 25 C 5.347016 7.498709 2.855704 4.830644 6.421510 26 C 3.965672 4.203858 4.371355 11.198548 4.539266 27 C 4.309500 4.228244 5.127960 11.337462 4.599296 28 C 5.370503 4.749585 6.487481 12.640248 5.408313 29 C 6.057194 5.219927 7.168132 13.740636 6.090998 30 C 5.817704 5.194701 6.652162 13.635371 6.044311 31 C 4.839749 4.706637 5.319807 12.430251 5.318259 32 H 2.102470 2.152265 6.245907 9.291612 1.081836 33 H 3.229686 2.151629 6.042595 12.032361 3.150498 34 H 3.219305 4.938352 1.821197 8.040089 4.318138 35 H 5.084368 6.087601 3.314609 10.914822 6.122195 36 H 6.802767 8.855753 3.350250 7.720802 8.113936 37 H 6.717694 8.944563 4.065420 5.639260 7.924812 38 H 7.857278 10.089375 5.826687 3.492507 8.879546 39 H 6.414401 8.392078 4.878199 3.487935 7.205231 40 H 4.970180 6.990988 2.507622 5.646890 6.009382 41 H 4.106951 4.301385 4.865121 10.518659 4.400626 42 H 6.993718 5.924819 8.245477 14.734020 6.897902 43 H 6.614962 5.884837 7.419905 14.555787 6.823364 44 H 3.259854 3.983842 4.014817 10.811409 4.134406 45 H 2.515927 4.201031 2.693892 9.053970 3.757945 46 H 5.586022 6.807264 2.982065 9.619695 6.551769 47 H 6.613620 7.812982 3.505731 10.595470 7.672031 48 H 6.036895 6.786922 4.172535 11.297956 6.877254 11 12 13 14 15 11 C 0.000000 12 C 2.518658 0.000000 13 C 3.304189 1.554825 0.000000 14 C 4.729791 2.543728 1.561614 0.000000 15 C 5.787016 3.911562 2.550312 1.532791 0.000000 16 C 5.393330 2.941177 2.493747 1.501137 2.482316 17 C 7.138082 4.711679 4.766779 3.913721 4.697385 18 C 6.554513 4.285919 4.199036 3.660588 4.361999 19 C 10.127134 8.802451 8.806897 8.887306 9.260327 20 C 7.221353 5.236191 5.189998 4.914899 5.488348 21 C 8.200580 6.262168 6.428886 6.127482 6.785941 22 C 9.050120 7.329762 7.485189 7.321458 7.897655 23 C 9.027463 7.519674 7.512351 7.512828 7.933558 24 C 8.146416 6.691671 6.487327 6.568459 6.864541 25 C 7.198873 5.507342 5.240827 5.209190 5.555257 26 C 3.154975 2.503184 1.521418 2.541510 3.005927 27 C 3.522599 3.564990 2.531412 3.632749 3.682589 28 C 4.147975 4.696439 3.806953 4.789966 4.699588 29 C 4.453421 5.046943 4.348204 5.147278 5.151962 30 C 4.161285 4.359966 3.845556 4.443432 4.690198 31 C 3.517090 3.084471 2.557906 3.136589 3.647202 32 H 3.135054 4.454864 5.156502 6.588609 7.542515 33 H 1.080724 2.852192 3.497803 4.787015 5.789059 34 H 4.318773 2.642979 1.918082 2.471651 3.061295 35 H 4.868832 2.746625 2.173719 1.093017 2.160109 36 H 8.062751 5.668327 5.827366 4.952890 5.702092 37 H 8.462901 6.417413 6.725850 6.296127 7.069127 38 H 9.887462 8.187291 8.447110 8.255372 8.882153 39 H 8.386180 7.158040 6.832762 7.044836 7.201334 40 H 6.659011 5.040967 4.531855 4.581595 4.770118 41 H 3.833106 3.812123 2.724206 3.868780 3.820659 42 H 5.277750 6.091922 5.432616 6.201886 6.124821 43 H 4.826277 5.039011 4.695110 5.120474 5.410119 44 H 2.748852 1.090398 2.192773 2.810405 4.223989 45 H 3.316464 1.091116 2.183898 2.751885 4.186786 46 H 5.948473 4.204471 2.764310 2.165350 1.092370 47 H 6.754892 4.710048 3.504735 2.172271 1.092781 48 H 5.746104 4.233198 2.815301 2.171944 1.093261 16 17 18 19 20 16 C 0.000000 17 C 2.432567 0.000000 18 C 2.225378 1.371635 0.000000 19 C 7.722639 6.609086 5.692026 0.000000 20 C 3.587818 2.535229 1.466655 4.225491 0.000000 21 C 4.715088 3.032556 2.501149 3.716453 1.403372 22 C 5.969192 4.409949 3.771555 2.451103 2.423722 23 C 6.310852 5.204934 4.263276 1.428763 2.796730 24 C 5.527786 4.941811 3.759183 2.451483 2.424483 25 C 4.144500 3.759648 2.481353 3.716984 1.403322 26 C 3.847627 6.211358 5.694541 10.152460 6.672428 27 C 4.857699 7.199409 6.487570 10.360031 7.268246 28 C 6.123851 8.506591 7.851054 11.687630 8.654901 29 C 6.580807 8.978511 8.507349 12.748464 9.462840 30 C 5.877373 8.213188 7.925083 12.589202 9.020285 31 C 4.525974 6.839668 6.565251 11.359873 7.689440 32 H 6.723240 7.860048 6.928419 8.560025 6.952532 33 H 5.662825 7.555150 7.104865 11.055261 7.924577 34 H 2.383708 4.090490 3.059202 6.977331 3.654803 35 H 2.122301 4.270937 4.327475 9.772448 5.687782 36 H 3.492697 1.081133 2.214929 6.608720 2.940417 37 H 4.823493 2.748256 2.728728 4.584313 2.163453 38 H 6.860514 5.078297 4.648632 2.672517 3.408974 39 H 6.170730 5.881426 4.630619 2.673823 3.409864 40 H 3.761136 4.024913 2.679697 4.593920 2.152884 41 H 4.867869 7.083847 6.198923 9.583950 6.791922 42 H 7.649949 10.051855 9.588291 13.760146 10.535464 43 H 6.528893 8.784941 8.636081 13.491772 9.806209 44 H 3.355106 5.069184 4.917144 9.724403 6.009691 45 H 2.545822 3.845746 3.434144 7.966599 4.347830 46 H 2.753615 4.800868 4.186737 8.557919 5.079509 47 H 2.708771 4.545116 4.450356 9.486097 5.637969 48 H 3.436180 5.732024 5.409888 10.216830 6.522571 21 22 23 24 25 21 C 0.000000 22 C 1.385547 0.000000 23 C 2.411361 1.403479 0.000000 24 C 2.794063 2.431952 1.402332 0.000000 25 C 2.419566 2.793412 2.410719 1.386246 0.000000 26 C 7.936129 8.960712 8.902960 7.800470 6.606327 27 C 8.588538 9.474366 9.213358 7.997946 6.936062 28 C 9.975592 10.857510 10.569840 9.334512 8.302411 29 C 10.746960 11.729028 11.568412 10.388498 9.274324 30 C 10.240975 11.326683 11.331144 10.244810 9.037218 31 C 8.886912 10.000839 10.069394 9.034176 7.789777 32 H 7.707006 8.106021 7.798798 7.045623 6.592440 33 H 8.935638 9.872029 9.904968 9.003069 7.972564 34 H 4.982453 5.873609 5.721238 4.613199 3.417457 35 H 6.789195 8.054570 8.375302 7.517940 6.146121 36 H 2.939218 4.259964 5.276515 5.287720 4.288270 37 H 1.085522 2.135562 3.391393 3.879332 3.407383 38 H 2.149538 1.085225 2.160069 3.413802 3.878590 39 H 3.879441 3.414235 2.159283 1.085401 2.150454 40 H 3.400660 3.878116 3.396249 2.145320 1.084747 41 H 8.130004 8.900512 8.507471 7.239111 6.279311 42 H 11.825058 12.793621 12.602725 11.403342 10.314010 43 H 10.980560 12.118370 12.205660 11.165257 9.925059 44 H 6.954962 8.101100 8.413821 7.654444 6.433353 45 H 5.269271 6.360825 6.662754 5.963267 4.786087 46 H 6.441771 7.425455 7.293562 6.130567 4.900756 47 H 6.848932 8.003816 8.143056 7.164373 5.849516 48 H 7.835872 8.931461 8.914580 7.792581 6.514392 26 27 28 29 30 26 C 0.000000 27 C 1.395252 0.000000 28 C 2.410635 1.387851 0.000000 29 C 2.827421 2.431118 1.388257 0.000000 30 C 2.445310 2.788992 2.386321 1.391544 0.000000 31 C 1.396525 2.382539 2.727857 2.397302 1.386560 32 H 5.510379 5.427037 6.202224 6.976623 7.041418 33 H 2.976567 3.445376 3.805504 3.786089 3.351840 34 H 3.195464 3.619538 5.006922 5.884364 5.635597 35 H 2.779072 4.060487 5.028040 5.087924 4.134282 36 H 7.267926 8.276160 9.579614 10.023679 9.215210 37 H 8.246866 9.042365 10.417027 11.073998 10.442389 38 H 9.937806 10.495388 11.878904 12.720845 12.273816 39 H 8.021744 8.030935 9.310129 10.457008 10.457263 40 H 5.794211 6.009824 7.355510 8.375783 8.228322 41 H 2.147078 1.082927 2.149547 3.407324 3.871826 42 H 3.911982 3.407771 2.149582 1.084776 2.165537 43 H 3.413214 3.873361 3.384553 2.165515 1.084902 44 H 2.739924 3.984150 4.914259 4.959883 4.024476 45 H 3.454937 4.471162 5.688845 6.107815 5.409439 46 H 3.324759 3.668003 4.775156 5.492414 5.269142 47 H 4.016702 4.744739 5.684583 6.023403 5.467531 48 H 2.672751 3.207193 3.974366 4.302648 3.914133 31 32 33 34 35 31 C 0.000000 32 H 6.356966 0.000000 33 H 2.911373 4.166846 0.000000 34 H 4.429932 4.949111 4.888534 0.000000 35 H 2.854256 7.102122 4.722136 3.474601 0.000000 36 H 7.842615 8.662050 8.488710 5.129364 5.219456 37 H 9.063746 8.193326 9.133331 5.514381 6.805346 38 H 10.933524 8.857886 10.714936 6.897793 8.926605 39 H 9.326793 7.079242 9.265508 4.917989 8.055444 40 H 7.038788 6.251677 7.387998 2.646506 5.600412 41 H 3.370711 5.080076 4.037531 3.184480 4.535656 42 H 3.392085 7.733492 4.550045 6.940173 6.098421 43 H 2.137573 7.839662 3.883688 6.555156 4.608457 44 H 2.789072 5.170725 2.714028 3.623360 2.567230 45 H 4.092154 4.606583 3.805320 2.529080 3.052167 46 H 4.270538 7.288787 6.108378 2.632405 3.064433 47 H 4.463387 8.516616 6.723982 3.869321 2.519256 48 H 3.104323 7.765905 5.585069 3.735196 2.485443 36 37 38 39 40 36 H 0.000000 37 H 2.326259 0.000000 38 H 4.726626 2.463036 0.000000 39 H 6.301516 4.964673 4.308327 0.000000 40 H 4.754197 4.302496 4.963312 2.478670 0.000000 41 H 8.158824 8.695477 9.943379 7.169866 5.308597 42 H 11.094001 12.158453 13.789628 11.428809 9.396304 43 H 9.739847 11.098666 13.034240 11.429445 9.157097 44 H 5.959647 6.966349 8.903737 8.177331 6.010099 45 H 4.747726 5.372769 7.176303 6.547567 4.500624 46 H 5.815115 6.881574 8.455143 6.354104 4.010345 47 H 5.443434 7.041303 8.941871 7.574078 5.170859 48 H 6.736981 8.124527 9.927378 8.049763 5.662773 41 42 43 44 45 41 H 0.000000 42 H 4.292947 0.000000 43 H 4.956259 2.524265 0.000000 44 H 4.474643 5.956657 4.498806 0.000000 45 H 4.548474 7.163117 6.059934 1.772239 0.000000 46 H 3.493066 6.457535 6.110780 4.753043 4.397602 47 H 4.898034 6.949314 6.058517 4.912234 4.842555 48 H 3.552172 5.208946 4.619719 4.418108 4.745707 46 47 48 46 H 0.000000 47 H 1.776609 0.000000 48 H 1.774187 1.773407 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324825 0.0748699 0.0666761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.2511285346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.1964255076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.048081 -0.017305 0.022264 Rot= 0.999999 0.000676 0.000529 -0.000913 Ang= 0.14 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2514 530. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3079 1474. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26335687 A.U. after 11 cycles NFock= 11 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 0.001141259 -0.000541926 -0.000566850 2 9 0.000124389 -0.000666907 -0.000104121 3 9 0.000923931 -0.000299586 -0.000480482 4 8 0.003570164 0.003082658 -0.004571497 5 7 0.002831033 0.000680350 0.001023180 6 7 -0.000460235 -0.001286696 0.001250754 7 7 0.000761566 0.001369663 -0.000699000 8 7 -0.001662224 -0.001555298 0.001920410 9 7 -0.000129494 -0.000198351 0.000208152 10 6 -0.002559224 -0.000013900 -0.001451103 11 6 -0.000040852 -0.000359101 0.000584532 12 6 -0.000366096 -0.000041456 -0.000493927 13 6 0.000006213 0.000133716 0.000064920 14 6 0.000419809 0.000019642 -0.000685707 15 6 -0.000283250 -0.000029426 -0.000132541 16 6 -0.003137950 0.001304139 0.000197482 17 6 0.000510086 0.000031249 -0.000270031 18 6 0.000215313 -0.000317096 0.001016833 19 6 0.000445031 0.000332261 -0.000335561 20 6 0.000173970 -0.000088225 -0.000028065 21 6 -0.000134340 0.000099157 -0.000307060 22 6 0.000422610 -0.000215829 0.000049485 23 6 -0.000578685 0.000013358 0.000149313 24 6 0.000368520 -0.000201728 0.000217099 25 6 -0.000447890 0.000297421 0.000101907 26 6 -0.000092167 -0.000569981 0.000236373 27 6 -0.000102986 -0.000191595 0.000181871 28 6 -0.001445734 0.000504146 0.000946370 29 6 0.000533244 -0.000138812 -0.000304978 30 6 -0.000096752 -0.000043680 0.000149260 31 6 -0.000665654 -0.000079957 0.000263118 32 1 -0.000233389 -0.000065106 -0.000084823 33 1 0.000365755 0.000205437 -0.000007250 34 1 -0.000588949 -0.001579968 0.002363086 35 1 -0.000148047 0.000241739 -0.000197111 36 1 0.000000774 0.000061045 -0.000112901 37 1 0.000018203 -0.000064777 -0.000019486 38 1 -0.000001782 -0.000001477 -0.000088457 39 1 -0.000102678 0.000027536 0.000042360 40 1 0.000096664 -0.000221030 0.000101193 41 1 0.000036493 -0.000102297 0.000077866 42 1 -0.000125860 0.000036273 0.000042458 43 1 0.000035171 0.000007033 -0.000041863 44 1 0.000381713 0.000373069 -0.000024309 45 1 0.000208163 0.000120451 -0.000230899 46 1 -0.000058673 0.000010354 -0.000010956 47 1 -0.000087830 -0.000111105 -0.000025167 48 1 -0.000039330 0.000034615 0.000086121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004571497 RMS 0.000876688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004628937 RMS 0.000831736 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= -1.41D-04 DEPred=-4.58D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00267 0.00331 0.00534 0.00781 Eigenvalues --- 0.01121 0.01204 0.01290 0.01379 0.01494 Eigenvalues --- 0.01691 0.01706 0.01722 0.01752 0.01802 Eigenvalues --- 0.02007 0.02060 0.02067 0.02127 0.02135 Eigenvalues --- 0.02164 0.02168 0.02170 0.02178 0.02198 Eigenvalues --- 0.02201 0.02204 0.02207 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02272 0.02363 Eigenvalues --- 0.02462 0.02515 0.02548 0.04362 0.04502 Eigenvalues --- 0.04676 0.05276 0.05407 0.05591 0.05635 Eigenvalues --- 0.05820 0.06685 0.07391 0.09370 0.12586 Eigenvalues --- 0.15295 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16324 Eigenvalues --- 0.17198 0.17397 0.19293 0.21974 0.22087 Eigenvalues --- 0.22379 0.22838 0.23351 0.23496 0.23635 Eigenvalues --- 0.23812 0.24155 0.24510 0.24672 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26088 0.27221 0.29160 0.29833 Eigenvalues --- 0.30747 0.31379 0.33094 0.34258 0.34414 Eigenvalues --- 0.34449 0.34562 0.34590 0.34620 0.35278 Eigenvalues --- 0.35351 0.35360 0.35390 0.35421 0.35434 Eigenvalues --- 0.35625 0.35748 0.35873 0.35893 0.36083 Eigenvalues --- 0.37484 0.39187 0.40999 0.41564 0.42326 Eigenvalues --- 0.42953 0.43025 0.44488 0.45334 0.45615 Eigenvalues --- 0.46554 0.46663 0.46850 0.46947 0.47495 Eigenvalues --- 0.47744 0.47868 0.48039 0.49170 0.51613 Eigenvalues --- 0.52294 0.53454 0.54297 0.56145 0.59018 Eigenvalues --- 0.61849 0.64130 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.00886491D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94949 0.05051 Iteration 1 RMS(Cart)= 0.07842741 RMS(Int)= 0.00093952 Iteration 2 RMS(Cart)= 0.00177566 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28449 -0.00106 0.00009 -0.00308 -0.00298 3.28151 R2 3.24098 0.00008 0.00014 -0.00187 -0.00173 3.23925 R3 2.56272 -0.00033 0.00017 -0.00264 -0.00246 2.56026 R4 2.54111 0.00108 -0.00032 0.00526 0.00494 2.54605 R5 2.65244 0.00104 -0.00028 0.00492 0.00464 2.65708 R6 1.84530 0.00288 -0.00016 0.00517 0.00501 1.85031 R7 2.55144 -0.00120 -0.00014 0.00060 0.00046 2.55190 R8 2.54204 0.00029 0.00028 -0.00335 -0.00307 2.53897 R9 2.72382 0.00083 -0.00031 0.00522 0.00491 2.72874 R10 2.49698 -0.00000 -0.00003 0.00040 0.00037 2.49735 R11 2.56683 -0.00001 -0.00004 0.00052 0.00048 2.56731 R12 2.49794 -0.00081 -0.00039 0.00439 0.00400 2.50194 R13 2.46263 0.00151 -0.00007 0.00229 0.00223 2.46486 R14 2.60059 0.00035 -0.00005 0.00109 0.00104 2.60163 R15 2.19833 0.00011 -0.00007 0.00094 0.00087 2.19920 R16 2.04437 -0.00025 -0.00007 0.00050 0.00043 2.04480 R17 2.04227 -0.00014 0.00002 -0.00052 -0.00049 2.04178 R18 2.93819 0.00065 0.00001 0.00126 0.00127 2.93946 R19 2.06055 -0.00006 0.00010 -0.00144 -0.00133 2.05922 R20 2.06191 -0.00028 0.00005 -0.00115 -0.00109 2.06082 R21 2.95102 0.00322 0.00019 0.00439 0.00458 2.95560 R22 2.87506 -0.00151 -0.00012 -0.00120 -0.00132 2.87374 R23 2.89655 0.00012 0.00001 0.00017 0.00017 2.89673 R24 2.83674 0.00277 0.00003 0.00445 0.00448 2.84122 R25 2.06550 0.00030 0.00008 -0.00059 -0.00050 2.06500 R26 2.06428 -0.00006 -0.00003 0.00034 0.00031 2.06459 R27 2.06506 0.00013 0.00006 -0.00051 -0.00046 2.06460 R28 2.06596 -0.00007 -0.00001 0.00000 -0.00001 2.06595 R29 2.59201 -0.00074 -0.00003 -0.00057 -0.00060 2.59141 R30 2.04305 -0.00011 -0.00003 0.00025 0.00022 2.04326 R31 2.77158 0.00023 0.00002 0.00004 0.00007 2.77164 R32 2.69997 0.00009 0.00013 -0.00153 -0.00140 2.69857 R33 2.65199 -0.00015 -0.00013 0.00155 0.00141 2.65340 R34 2.65189 -0.00014 -0.00015 0.00182 0.00166 2.65356 R35 2.61831 0.00025 0.00002 0.00006 0.00008 2.61839 R36 2.05134 -0.00005 0.00004 -0.00059 -0.00055 2.05079 R37 2.65219 -0.00036 -0.00013 0.00125 0.00112 2.65331 R38 2.05078 -0.00009 0.00001 -0.00024 -0.00024 2.05054 R39 2.65002 -0.00020 -0.00011 0.00114 0.00104 2.65106 R40 2.61963 0.00028 0.00003 -0.00011 -0.00007 2.61955 R41 2.05111 -0.00011 -0.00001 -0.00009 -0.00010 2.05101 R42 2.04987 -0.00009 0.00000 -0.00018 -0.00018 2.04970 R43 2.63664 -0.00060 -0.00008 0.00026 0.00018 2.63682 R44 2.63905 -0.00032 -0.00002 -0.00018 -0.00020 2.63885 R45 2.62266 -0.00027 0.00001 -0.00048 -0.00047 2.62219 R46 2.04644 0.00012 0.00001 0.00011 0.00011 2.04655 R47 2.62343 -0.00008 0.00001 -0.00027 -0.00025 2.62317 R48 2.62964 0.00025 0.00002 0.00008 0.00010 2.62974 R49 2.04993 -0.00005 -0.00001 0.00006 0.00005 2.04998 R50 2.62022 -0.00002 -0.00003 0.00043 0.00040 2.62062 R51 2.05017 -0.00000 0.00001 -0.00019 -0.00018 2.04999 A1 1.56326 0.00104 -0.00003 0.00261 0.00258 1.56584 A2 1.84997 0.00028 0.00053 -0.00593 -0.00540 1.84458 A3 1.91238 0.00097 0.00016 0.00014 0.00030 1.91268 A4 2.10840 -0.00048 -0.00039 0.00428 0.00388 2.11228 A5 2.25683 -0.00048 0.00022 -0.00374 -0.00353 2.25329 A6 1.79155 -0.00180 -0.00045 0.00156 0.00111 1.79266 A7 1.78887 -0.00159 -0.00028 -0.00006 -0.00034 1.78853 A8 1.95976 0.00141 0.00019 0.00099 0.00119 1.96095 A9 2.00502 0.00205 0.00051 -0.00160 -0.00109 2.00393 A10 2.12479 -0.00109 -0.00025 0.00051 0.00025 2.12504 A11 2.15335 -0.00096 -0.00026 0.00108 0.00082 2.15417 A12 1.92688 0.00036 0.00006 -0.00002 0.00004 1.92693 A13 2.14199 0.00022 0.00008 -0.00007 0.00000 2.14199 A14 2.21429 -0.00059 -0.00015 0.00005 -0.00010 2.21419 A15 1.93789 0.00139 0.00016 0.00152 0.00168 1.93957 A16 1.90892 -0.00069 0.00019 -0.00388 -0.00369 1.90523 A17 1.86564 -0.00060 -0.00037 0.00156 0.00119 1.86683 A18 1.93311 0.00009 -0.00013 0.00406 0.00394 1.93704 A19 1.92015 -0.00049 -0.00004 -0.00155 -0.00159 1.91856 A20 1.89648 0.00025 0.00017 -0.00191 -0.00174 1.89474 A21 1.91850 -0.00098 0.00015 -0.00098 -0.00084 1.91766 A22 1.91987 0.00313 0.00046 0.01145 0.01191 1.93179 A23 1.87651 -0.00119 -0.00040 -0.00262 -0.00300 1.87351 A24 1.90970 -0.00025 0.00026 -0.00185 -0.00161 1.90809 A25 1.90094 0.00159 -0.00010 0.00098 0.00086 1.90181 A26 1.93800 -0.00232 -0.00039 -0.00705 -0.00744 1.93057 A27 1.93741 -0.00119 -0.00006 0.00250 0.00236 1.93977 A28 1.90248 0.00463 0.00063 0.01515 0.01576 1.91824 A29 1.89632 -0.00146 -0.00031 -0.00672 -0.00700 1.88932 A30 1.91642 -0.00164 -0.00005 0.00153 0.00138 1.91780 A31 1.91222 0.00099 -0.00003 -0.00501 -0.00505 1.90718 A32 1.89845 -0.00133 -0.00019 -0.00767 -0.00783 1.89061 A33 1.92008 0.00003 -0.00019 0.00261 0.00242 1.92250 A34 1.92921 0.00009 0.00022 -0.00259 -0.00237 1.92684 A35 1.92826 -0.00011 -0.00006 0.00036 0.00030 1.92855 A36 1.89870 -0.00005 0.00007 -0.00094 -0.00088 1.89782 A37 1.89429 0.00004 -0.00012 0.00177 0.00164 1.89593 A38 1.89254 -0.00001 0.00008 -0.00120 -0.00112 1.89142 A39 1.98296 -0.00171 -0.00009 -0.00233 -0.00247 1.98049 A40 2.15170 -0.00152 -0.00023 -0.00042 -0.00071 2.15099 A41 2.14843 0.00325 0.00033 0.00298 0.00326 2.15170 A42 1.92597 0.00016 0.00005 -0.00061 -0.00057 1.92539 A43 2.11012 -0.00015 0.00009 -0.00155 -0.00145 2.10867 A44 2.24681 -0.00001 -0.00015 0.00213 0.00198 2.24879 A45 1.99273 -0.00089 -0.00011 -0.00062 -0.00075 1.99199 A46 2.08203 0.00075 0.00006 0.00099 0.00105 2.08308 A47 2.20837 0.00014 0.00006 -0.00035 -0.00029 2.20807 A48 2.11612 -0.00025 0.00007 -0.00144 -0.00138 2.11474 A49 2.08838 0.00046 0.00004 0.00050 0.00054 2.08892 A50 2.07868 -0.00021 -0.00011 0.00094 0.00084 2.07951 A51 2.10655 0.00011 0.00007 -0.00060 -0.00053 2.10602 A52 2.09793 -0.00005 -0.00015 0.00180 0.00165 2.09958 A53 2.07853 -0.00006 0.00008 -0.00116 -0.00108 2.07745 A54 2.08864 0.00004 0.00012 -0.00150 -0.00138 2.08726 A55 2.10187 -0.00003 0.00015 -0.00202 -0.00187 2.10000 A56 2.09263 -0.00001 -0.00027 0.00353 0.00326 2.09589 A57 2.09196 0.00015 0.00009 -0.00079 -0.00070 2.09126 A58 2.09390 -0.00011 0.00017 -0.00245 -0.00228 2.09162 A59 2.09732 -0.00004 -0.00026 0.00324 0.00298 2.10030 A60 2.08828 -0.00000 0.00019 -0.00257 -0.00237 2.08591 A61 2.09279 0.00000 -0.00026 0.00341 0.00315 2.09595 A62 2.10210 0.00000 0.00007 -0.00085 -0.00079 2.10132 A63 2.10684 0.00010 -0.00002 0.00051 0.00049 2.10733 A64 2.08180 0.00015 -0.00014 0.00244 0.00229 2.08409 A65 2.09452 -0.00025 0.00016 -0.00296 -0.00280 2.09171 A66 2.10089 -0.00005 -0.00015 0.00206 0.00189 2.10278 A67 2.13655 -0.00049 0.00003 -0.00130 -0.00129 2.13525 A68 2.04500 0.00054 0.00012 -0.00037 -0.00027 2.04473 A69 2.09496 -0.00033 -0.00001 -0.00080 -0.00081 2.09415 A70 2.08659 0.00011 -0.00011 0.00169 0.00158 2.08817 A71 2.10161 0.00022 0.00012 -0.00087 -0.00075 2.10086 A72 2.07195 -0.00023 0.00012 -0.00214 -0.00202 2.06993 A73 2.07734 -0.00003 -0.00003 0.00030 0.00027 2.07761 A74 2.13389 0.00025 -0.00009 0.00184 0.00175 2.13563 A75 2.06448 -0.00013 0.00009 -0.00131 -0.00122 2.06326 A76 2.09853 0.00020 -0.00018 0.00290 0.00272 2.10124 A77 2.12018 -0.00007 0.00009 -0.00159 -0.00150 2.11868 A78 2.08207 -0.00012 -0.00002 0.00003 0.00001 2.08208 A79 2.11996 0.00000 0.00011 -0.00149 -0.00138 2.11858 A80 2.08116 0.00012 -0.00009 0.00146 0.00137 2.08253 A81 2.08336 -0.00030 0.00010 -0.00191 -0.00182 2.08154 A82 2.05377 0.00051 -0.00001 0.00137 0.00135 2.05512 A83 2.14598 -0.00021 -0.00008 0.00060 0.00052 2.14650 A84 3.14630 -0.00044 -0.00033 -0.00979 -0.01012 3.13617 A85 3.13645 0.00039 0.00042 0.00701 0.00743 3.14387 D1 -0.00387 0.00030 0.00016 0.00974 0.00988 0.00601 D2 -3.13099 -0.00034 -0.00049 -0.00785 -0.00831 -3.13930 D3 0.01021 -0.00022 -0.00009 -0.00703 -0.00713 0.00308 D4 -3.10753 -0.00009 0.00015 -0.00590 -0.00576 -3.11330 D5 1.24300 0.00031 -0.00271 0.04705 0.04434 1.28734 D6 -0.86093 -0.00074 -0.00343 0.04269 0.03926 -0.82167 D7 -2.97332 0.00098 -0.00298 0.04615 0.04317 -2.93016 D8 0.01005 -0.00000 0.00012 -0.00217 -0.00206 0.00800 D9 3.04844 0.00009 -0.00002 0.00385 0.00385 3.05229 D10 -0.01096 -0.00009 -0.00021 0.00176 0.00154 -0.00941 D11 3.13796 0.00006 -0.00043 0.00777 0.00734 -3.13789 D12 -3.03793 -0.00020 -0.00001 -0.00558 -0.00558 -3.04352 D13 0.11099 -0.00006 -0.00023 0.00044 0.00021 0.11120 D14 -1.57887 0.00029 -0.00042 0.01187 0.01144 -1.56742 D15 2.56577 -0.00027 -0.00050 0.00839 0.00789 2.57366 D16 0.51558 0.00012 -0.00061 0.01183 0.01122 0.52680 D17 1.43694 0.00050 -0.00060 0.01961 0.01901 1.45595 D18 -0.70161 -0.00006 -0.00068 0.01613 0.01545 -0.68616 D19 -2.75180 0.00033 -0.00079 0.01957 0.01878 -2.73302 D20 -0.00625 0.00007 0.00001 0.00199 0.00200 -0.00425 D21 3.12785 0.00000 -0.00000 0.00035 0.00035 3.12820 D22 -0.00002 -0.00012 -0.00013 -0.00098 -0.00112 -0.00113 D23 -3.13398 -0.00005 -0.00012 0.00068 0.00057 -3.13342 D24 0.00656 0.00011 0.00020 -0.00049 -0.00029 0.00627 D25 3.14045 -0.00004 0.00043 -0.00682 -0.00638 3.13407 D26 -0.00368 -0.00029 -0.00017 -0.00958 -0.00974 -0.01343 D27 3.12347 0.00031 0.00047 0.00794 0.00842 3.13189 D28 0.01197 0.00011 0.00010 0.00402 0.00412 0.01609 D29 -3.13975 0.00011 -0.00004 0.00524 0.00521 -3.13454 D30 0.94937 -0.00161 -0.00344 0.00776 0.00432 0.95369 D31 3.05943 0.00147 -0.00261 0.02011 0.01750 3.07693 D32 -1.10236 -0.00054 -0.00298 0.01092 0.00793 -1.09444 D33 3.07385 -0.00148 -0.00317 0.00665 0.00349 3.07734 D34 -1.09927 0.00161 -0.00234 0.01901 0.01667 -1.08261 D35 1.02212 -0.00040 -0.00271 0.00981 0.00710 1.02921 D36 -1.11234 -0.00143 -0.00306 0.00586 0.00281 -1.10953 D37 0.99772 0.00166 -0.00223 0.01822 0.01599 1.01371 D38 3.11911 -0.00035 -0.00260 0.00902 0.00642 3.12553 D39 -1.04427 0.00062 0.00120 0.04401 0.04520 -0.99907 D40 1.06877 0.00086 0.00152 0.05744 0.05900 1.12777 D41 3.13508 0.00106 0.00147 0.05300 0.05447 -3.09363 D42 3.12969 0.00003 0.00055 0.03921 0.03974 -3.11375 D43 -1.04046 0.00027 0.00087 0.05263 0.05354 -0.98692 D44 1.02586 0.00047 0.00082 0.04820 0.04901 1.07487 D45 1.03080 -0.00032 0.00075 0.04366 0.04438 1.07518 D46 -3.13934 -0.00007 0.00107 0.05708 0.05817 -3.08116 D47 -1.07302 0.00013 0.00102 0.05265 0.05365 -1.01938 D48 -0.02624 0.00056 -0.00115 -0.02178 -0.02293 -0.04917 D49 -3.12509 0.00032 -0.00095 -0.03270 -0.03364 3.12445 D50 2.05191 -0.00042 -0.00125 -0.02390 -0.02515 2.02675 D51 -1.04694 -0.00065 -0.00105 -0.03482 -0.03587 -1.08281 D52 -2.12721 -0.00115 -0.00124 -0.02997 -0.03121 -2.15842 D53 1.05713 -0.00138 -0.00104 -0.04089 -0.04193 1.01520 D54 0.99860 0.00194 -0.00003 0.01508 0.01504 1.01364 D55 3.09582 0.00197 0.00008 0.01393 0.01400 3.10981 D56 -1.09253 0.00194 0.00028 0.01098 0.01126 -1.08127 D57 -1.10622 -0.00200 -0.00075 -0.00649 -0.00723 -1.11345 D58 0.99100 -0.00198 -0.00065 -0.00764 -0.00828 0.98272 D59 3.08583 -0.00200 -0.00044 -0.01058 -0.01101 3.07482 D60 3.09299 0.00002 -0.00047 0.00505 0.00458 3.09757 D61 -1.09298 0.00004 -0.00036 0.00390 0.00354 -1.08944 D62 1.00185 0.00002 -0.00015 0.00095 0.00080 1.00265 D63 2.36586 -0.00008 -0.00135 0.00290 0.00153 2.36739 D64 -0.75990 -0.00074 -0.00206 -0.01629 -0.01838 -0.77829 D65 -1.79151 0.00038 -0.00105 0.01661 0.01559 -1.77593 D66 1.36591 -0.00029 -0.00175 -0.00259 -0.00433 1.36158 D67 0.30088 -0.00021 -0.00123 0.00673 0.00552 0.30640 D68 -2.82488 -0.00087 -0.00193 -0.01246 -0.01439 -2.83927 D69 -0.01462 0.00012 0.00002 0.00337 0.00338 -0.01124 D70 3.13796 0.00013 0.00017 0.00203 0.00220 3.14016 D71 3.10073 -0.00002 -0.00024 0.00206 0.00181 3.10254 D72 -0.02987 -0.00002 -0.00009 0.00072 0.00063 -0.02924 D73 2.85002 -0.00005 -0.00006 -0.00134 -0.00140 2.84863 D74 -0.28903 -0.00006 -0.00016 -0.00059 -0.00075 -0.28978 D75 -0.30307 -0.00006 -0.00022 0.00005 -0.00017 -0.30323 D76 2.84107 -0.00008 -0.00032 0.00080 0.00048 2.84155 D77 3.13170 0.00003 -0.00016 0.00281 0.00265 3.13436 D78 -0.03003 0.00002 -0.00035 0.00509 0.00474 -0.02528 D79 -0.01242 0.00005 -0.00006 0.00207 0.00201 -0.01041 D80 3.10904 0.00004 -0.00024 0.00434 0.00410 3.11313 D81 -3.13530 -0.00003 0.00017 -0.00281 -0.00264 -3.13794 D82 -0.00171 -0.00008 0.00024 -0.00507 -0.00482 -0.00653 D83 0.00878 -0.00004 0.00007 -0.00207 -0.00201 0.00678 D84 -3.14081 -0.00009 0.00015 -0.00433 -0.00418 3.13819 D85 0.00737 -0.00001 -0.00002 -0.00010 -0.00012 0.00725 D86 3.13886 -0.00002 -0.00008 0.00043 0.00035 3.13921 D87 -3.11431 -0.00001 0.00017 -0.00238 -0.00221 -3.11652 D88 0.01718 -0.00001 0.00011 -0.00186 -0.00174 0.01544 D89 3.13969 -0.00004 0.00008 -0.00198 -0.00190 3.13778 D90 0.00142 -0.00003 0.00008 -0.00190 -0.00181 -0.00039 D91 0.00815 -0.00003 0.00013 -0.00247 -0.00234 0.00580 D92 -3.13012 -0.00002 0.00014 -0.00239 -0.00225 -3.13237 D93 3.13992 0.00004 -0.00006 0.00197 0.00190 -3.14136 D94 0.00220 0.00004 -0.00015 0.00316 0.00300 0.00520 D95 -0.00500 0.00004 -0.00007 0.00189 0.00182 -0.00318 D96 3.14046 0.00004 -0.00016 0.00308 0.00292 -3.13981 D97 -0.00018 0.00000 -0.00000 0.00011 0.00011 -0.00007 D98 -3.13371 0.00005 -0.00008 0.00236 0.00227 -3.13143 D99 3.13753 0.00000 0.00008 -0.00107 -0.00099 3.13654 D100 0.00400 0.00005 0.00001 0.00117 0.00118 0.00518 D101 -3.10164 0.00001 0.00019 -0.00360 -0.00343 -3.10507 D102 0.03303 -0.00008 -0.00021 -0.00087 -0.00109 0.03194 D103 -0.00061 0.00021 -0.00001 0.00673 0.00672 0.00611 D104 3.13406 0.00012 -0.00040 0.00946 0.00906 -3.14006 D105 -0.02947 -0.00021 -0.00028 -0.00020 -0.00049 -0.02995 D106 3.09879 0.00005 -0.00019 0.00497 0.00477 3.10356 D107 -3.12961 -0.00043 -0.00008 -0.01085 -0.01092 -3.14053 D108 -0.00135 -0.00017 0.00001 -0.00567 -0.00566 -0.00701 D109 3.14023 -0.00009 0.00006 -0.00338 -0.00332 3.13691 D110 0.00218 -0.00011 0.00000 -0.00342 -0.00341 -0.00124 D111 0.00562 0.00000 0.00046 -0.00615 -0.00568 -0.00007 D112 -3.13243 -0.00002 0.00041 -0.00618 -0.00578 -3.13821 D113 -3.13978 -0.00007 -0.00006 -0.00141 -0.00148 -3.14126 D114 0.00052 0.00002 -0.00010 0.00183 0.00173 0.00225 D115 -0.00175 -0.00005 -0.00001 -0.00138 -0.00139 -0.00313 D116 3.13856 0.00005 -0.00004 0.00186 0.00182 3.14038 D117 -0.00021 0.00009 0.00001 0.00255 0.00257 0.00236 D118 3.14067 0.00014 0.00004 0.00340 0.00344 -3.13908 D119 -3.14050 -0.00000 0.00005 -0.00073 -0.00068 -3.14118 D120 0.00038 0.00004 0.00008 0.00011 0.00019 0.00057 D121 3.13025 0.00027 0.00007 0.00610 0.00617 3.13642 D122 0.00178 0.00001 -0.00002 0.00103 0.00101 0.00279 D123 -0.01065 0.00023 0.00004 0.00528 0.00532 -0.00533 D124 -3.13912 -0.00003 -0.00005 0.00021 0.00016 -3.13896 Item Value Threshold Converged? Maximum Force 0.004629 0.000002 NO RMS Force 0.000832 0.000001 NO Maximum Displacement 0.295144 0.000006 NO RMS Displacement 0.078241 0.000004 NO Predicted change in Energy=-4.174132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003438 7.918598 6.650765 2 9 0 -2.034845 10.774610 2.893211 3 9 0 2.401319 9.618129 -0.013754 4 8 0 1.076192 8.334654 4.419911 5 7 0 1.139204 11.082821 5.103994 6 7 0 2.186138 10.774265 5.899177 7 7 0 2.754366 12.410252 4.450062 8 7 0 -0.521191 7.347128 6.468928 9 7 0 3.783483 4.389772 12.010068 10 6 0 3.128098 11.596917 5.472067 11 6 0 1.496531 12.051763 4.244555 12 6 0 -0.089686 10.327023 5.164774 13 6 0 -0.059402 9.126961 4.175580 14 6 0 -1.366829 8.285050 4.343024 15 6 0 -1.362590 7.066490 3.413068 16 6 0 -1.508218 7.837660 5.771444 17 6 0 -2.220529 7.259594 8.025916 18 6 0 -0.897728 7.022704 7.752801 19 6 0 2.991051 4.838533 11.285483 20 6 0 0.097592 6.465648 8.674867 21 6 0 -0.127182 6.444734 10.060722 22 6 0 0.816579 5.908184 10.921703 23 6 0 2.012983 5.388442 10.402177 24 6 0 2.254064 5.410377 9.020340 25 6 0 1.300092 5.946037 8.169119 26 6 0 0.056303 9.659517 2.755867 27 6 0 1.183728 9.377220 1.983718 28 6 0 1.298402 9.904267 0.705240 29 6 0 0.321276 10.716173 0.145847 30 6 0 -0.810585 11.001005 0.903676 31 6 0 -0.922846 10.472234 2.180757 32 1 0 4.113567 11.615208 5.918586 33 1 0 0.816897 12.462537 3.511913 34 1 0 0.887632 7.850522 5.249841 35 1 0 -2.218854 8.923528 4.097050 36 1 0 -2.770760 7.063901 8.935887 37 1 0 -1.038282 6.865245 10.473997 38 1 0 0.638059 5.896909 11.991958 39 1 0 3.179570 5.006007 8.622968 40 1 0 1.476787 5.957143 7.099012 41 1 0 1.967520 8.749696 2.389607 42 1 0 0.444427 11.112030 -0.856614 43 1 0 -1.606804 11.627761 0.516348 44 1 0 -0.927878 10.989204 4.949413 45 1 0 -0.188959 9.962888 6.187917 46 1 0 -0.490660 6.440526 3.616878 47 1 0 -2.265580 6.469987 3.562846 48 1 0 -1.328371 7.383163 2.367241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818110 0.000000 3 F 8.747320 5.428392 0.000000 4 O 4.668318 4.238249 4.802151 0.000000 5 N 5.437489 3.880354 5.470796 2.832731 0.000000 6 N 5.970881 5.181943 6.028740 3.061358 1.350405 7 N 7.626949 5.294871 5.276955 4.407684 2.190536 8 N 2.553663 5.179241 7.464829 2.779444 4.309914 9 N 9.340077 12.559306 13.184020 8.972290 9.974115 10 C 7.246730 5.829466 5.876908 3.994961 2.086977 11 C 6.566782 3.990974 4.987425 3.744908 1.343565 12 C 4.061851 3.023901 5.790059 2.425619 1.443986 13 C 4.031629 2.874299 4.883330 1.406067 2.474671 14 C 2.852796 2.957382 5.912491 2.444734 3.832336 15 C 3.728425 3.804252 5.693943 2.927393 5.024850 16 C 1.736502 4.145750 7.205766 2.958516 4.240920 17 C 1.714140 6.223703 9.568723 5.002739 5.868773 18 C 2.539906 6.243833 8.828325 4.089710 5.258310 19 C 8.179322 11.442328 12.282715 7.938868 8.979492 20 C 3.977995 7.519441 9.525620 4.749263 5.929113 21 C 4.698184 8.588377 10.860885 6.069486 6.905414 22 C 6.072496 9.811698 11.655871 6.944671 7.792734 23 C 6.755683 10.088622 11.248675 6.733888 7.826888 24 C 6.288671 9.203882 9.967032 5.576982 6.982643 25 C 4.971596 7.891269 9.036391 4.451087 5.983930 26 C 5.250051 2.373857 3.629272 2.358915 2.951639 27 C 6.437488 3.624788 2.351693 2.652083 3.556288 28 C 7.602498 4.081085 1.347313 4.038793 4.556685 29 C 7.822666 3.619769 2.357489 4.950672 5.038518 30 C 6.880325 2.346980 3.615294 4.799299 4.631528 31 C 5.552557 1.354830 4.073751 3.684999 3.629075 32 H 8.053122 6.903801 6.489436 4.715263 3.129509 33 H 6.715261 3.371102 4.799102 4.234515 2.131248 34 H 4.136140 4.758663 5.755094 0.979143 3.245353 35 H 2.854280 2.215760 6.223116 3.362788 4.117406 36 H 2.450802 7.129156 10.647561 6.066951 6.791387 37 H 4.425889 8.587467 11.375506 6.578915 7.167030 38 H 6.773188 10.664126 12.692269 7.966835 8.636485 39 H 7.113534 9.659039 9.821931 5.759321 7.312588 40 H 4.911277 7.295773 8.052889 3.604249 5.510593 41 H 6.599895 4.513626 2.592007 2.255850 3.673892 42 H 8.857003 4.507974 2.602226 5.996220 6.001035 43 H 7.303393 2.561359 4.514940 5.768954 5.374385 44 H 4.078133 2.345079 6.131593 3.367983 2.074967 45 H 3.509223 3.862807 6.729719 2.716174 2.047719 46 H 4.207519 4.657519 5.625140 2.586041 5.139930 47 H 3.489721 4.362502 6.669543 3.921605 5.936829 48 H 4.630455 3.503949 4.957297 3.301623 5.221706 6 7 8 9 10 6 N 0.000000 7 N 2.258157 0.000000 8 N 4.404488 6.359271 0.000000 9 N 8.980882 11.069818 7.614486 0.000000 10 C 1.321540 1.358559 5.689618 9.752842 0.000000 11 C 2.201212 1.323970 5.581454 11.146275 2.091813 12 C 2.432847 3.597122 3.281279 9.854463 3.472923 13 C 3.275186 4.332739 2.939473 9.929145 4.235766 14 C 4.608837 5.832066 2.472705 10.024094 5.696277 15 C 5.702789 6.824990 3.181978 10.370886 6.703024 16 C 4.721041 6.389388 1.304349 8.877525 5.976376 17 C 6.024504 8.004099 2.306431 7.756126 7.344544 18 C 5.198111 7.298737 1.376722 6.853494 6.506339 19 C 8.055625 10.203427 6.467464 1.163769 8.915736 20 C 5.534498 7.761814 2.454805 5.386893 6.765488 21 C 6.435429 8.681603 3.724318 4.828677 7.628735 22 C 7.126023 9.376249 4.866970 3.506084 8.209954 23 C 7.022398 9.234887 5.072370 2.591780 8.005912 24 C 6.206252 8.374724 4.238248 3.509876 7.185225 25 C 5.408280 7.598182 2.858457 4.831364 6.522893 26 C 3.957178 4.209084 4.412195 11.282833 4.535106 27 C 4.276375 4.212961 5.210098 11.496132 4.569049 28 C 5.340595 4.735345 6.562772 12.821249 5.379173 29 C 6.048297 5.226481 7.213984 13.884162 6.084619 30 C 5.829820 5.222233 6.663828 13.717354 6.061233 31 C 4.856300 4.735773 5.321280 12.480434 5.339268 32 H 2.102984 2.153157 6.324584 9.456322 1.082064 33 H 3.228639 2.153287 6.058203 12.090856 3.151690 34 H 3.264357 4.991541 1.929861 8.127940 4.370875 35 H 5.106549 6.083977 3.315554 10.917822 6.134132 36 H 6.896321 8.901299 3.350623 7.717490 8.206267 37 H 6.826881 9.023252 4.066961 5.633551 8.047779 38 H 7.956578 10.187374 5.826737 3.487905 9.011069 39 H 6.455908 8.509806 4.880202 3.495268 7.305541 40 H 5.014723 7.091669 2.514156 5.647651 6.097609 41 H 4.057555 4.273672 4.980135 10.717272 4.353754 42 H 6.984866 5.931443 8.292796 14.895957 6.891256 43 H 6.640009 5.925049 7.411854 14.613325 6.854152 44 H 3.262721 3.978398 3.967246 10.751850 4.134419 45 H 2.526418 4.203914 2.651707 8.985397 3.766345 46 H 5.581705 6.845584 2.992832 9.639477 6.567002 47 H 6.618387 7.827756 3.501083 10.595944 7.682598 48 H 6.027099 6.802831 4.180511 11.317047 6.874285 11 12 13 14 15 11 C 0.000000 12 C 2.517462 0.000000 13 C 3.313631 1.555497 0.000000 14 C 4.732510 2.544803 1.564039 0.000000 15 C 5.806797 3.914056 2.554460 1.532881 0.000000 16 C 5.396163 2.928688 2.511603 1.503508 2.485528 17 C 7.147036 4.704865 4.794019 3.917150 4.695925 18 C 6.582682 4.274265 4.234053 3.666082 4.364779 19 C 10.190140 8.779382 8.845711 8.891982 9.267842 20 C 7.265630 5.221690 5.229802 4.921344 5.493602 21 C 8.240329 6.248511 6.467908 6.133153 6.790001 22 C 9.098913 7.313665 7.525826 7.327741 7.903800 23 C 9.087512 7.499413 7.552603 7.518431 7.940905 24 C 8.215229 6.673227 6.529688 6.576617 6.874910 25 C 7.260901 5.490957 5.283451 5.217514 5.564648 26 C 3.164378 2.503939 1.520719 2.536440 3.028029 27 C 3.516022 3.555675 2.532244 3.642045 3.723741 28 C 4.144605 4.689665 3.806717 4.791533 4.739852 29 C 4.468158 5.050738 4.348477 5.135791 5.179800 30 C 4.193847 4.373889 3.844694 4.417571 4.699167 31 C 3.550713 3.101548 2.556289 3.107457 3.648433 32 H 3.137170 4.460379 5.161696 6.603566 7.546969 33 H 1.080464 2.848554 3.512039 4.786523 5.820418 34 H 4.362543 2.663728 1.918387 2.468547 3.008644 35 H 4.859187 2.764632 2.170434 1.092751 2.156296 36 H 8.068280 5.661928 5.853906 4.955464 5.699516 37 H 8.493009 6.408712 6.763403 6.301795 7.071237 38 H 9.931841 8.171045 8.486193 8.260085 8.886387 39 H 8.464385 7.138652 6.874043 7.052644 7.212479 40 H 6.729986 5.029012 4.577563 4.593558 4.783188 41 H 3.816583 3.797579 2.727717 3.892251 3.869146 42 H 5.292631 6.095787 5.432984 6.189401 6.153201 43 H 4.869291 5.059785 4.694511 5.086723 5.408866 44 H 2.739273 1.089693 2.195682 2.805857 4.235212 45 H 3.313749 1.090537 2.182901 2.757925 4.179272 46 H 5.985724 4.202573 2.777601 2.167309 1.092534 47 H 6.765681 4.709291 3.507446 2.170457 1.092538 48 H 5.770633 4.245803 2.814464 2.172233 1.093256 16 17 18 19 20 16 C 0.000000 17 C 2.433966 0.000000 18 C 2.227695 1.371317 0.000000 19 C 7.722875 6.606578 5.689732 0.000000 20 C 3.590391 2.534792 1.466690 4.223141 0.000000 21 C 4.716504 3.030929 2.500858 3.715279 1.404121 22 C 5.970990 4.408618 3.771332 2.450473 2.424042 23 C 6.311989 5.202926 4.261718 1.428022 2.795119 24 C 5.531888 4.942718 3.760325 2.449700 2.425555 25 C 4.148937 3.760413 2.482528 3.714516 1.404202 26 C 3.854944 6.222300 5.729948 10.227853 6.725851 27 C 4.895272 7.251307 6.569514 10.506613 7.377562 28 C 6.149342 8.542217 7.924299 11.851931 8.762478 29 C 6.578771 8.972413 8.543620 12.875008 9.532114 30 C 5.847103 8.167767 7.921174 12.657426 9.043543 31 C 4.491846 6.794919 6.553439 11.399702 7.698538 32 H 6.774657 7.970758 7.040491 8.717049 7.088238 33 H 5.648108 7.528134 7.107521 11.103187 7.945828 34 H 2.452006 4.209092 3.183961 7.065793 3.777942 35 H 2.118422 4.266693 4.327011 9.772607 5.688893 36 H 3.493768 1.081248 2.215771 6.608429 2.941681 37 H 4.824980 2.747056 2.729369 4.582750 2.164892 38 H 6.860599 5.075226 4.647205 2.675040 3.408616 39 H 6.174528 5.881853 4.631265 2.674429 3.410547 40 H 3.769487 4.028110 2.683502 4.590297 2.155012 41 H 4.934510 7.178311 6.321076 9.771460 6.943919 42 H 7.646272 10.042041 9.625279 13.902250 10.609349 43 H 6.480017 8.709257 8.606718 13.535441 9.803765 44 H 3.308287 5.004579 4.857264 9.660980 5.949215 45 H 2.535841 3.848808 3.405276 7.896623 4.300898 46 H 2.762166 4.806551 4.196486 8.572992 5.092143 47 H 2.705926 4.532605 4.442099 9.483298 5.631817 48 H 3.439115 5.729906 5.414762 10.230718 6.531566 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.410944 1.404072 0.000000 24 C 2.796895 2.435027 1.402881 0.000000 25 C 2.421564 2.794985 2.409497 1.386208 0.000000 26 C 7.983070 9.018393 8.974226 7.882193 6.681335 27 C 8.692293 9.594612 9.352457 8.148344 7.074301 28 C 10.075997 10.980754 10.720723 9.499960 8.448496 29 C 10.805140 11.810215 11.680706 10.518734 9.385370 30 C 10.250763 11.355412 11.388368 10.321213 9.099139 31 C 8.885251 10.013006 10.102266 9.082678 7.828690 32 H 7.866069 8.274747 7.955354 7.181822 6.717145 33 H 8.943832 9.892651 9.947320 9.063177 8.024201 34 H 5.113773 5.995645 5.820208 4.694476 3.509896 35 H 6.788586 8.054939 8.376151 7.522500 6.150624 36 H 2.938899 4.260065 5.276492 5.290570 4.290617 37 H 1.085232 2.134694 3.390622 3.881920 3.409604 38 H 2.148343 1.085100 2.162489 3.417412 3.880052 39 H 3.882227 3.417869 2.161659 1.085348 2.149901 40 H 3.403262 3.879593 3.394382 2.143505 1.084653 41 H 8.279290 9.066175 8.689153 7.429656 6.458229 42 H 11.886909 12.882052 12.727144 11.547201 10.434725 43 H 10.961210 12.118489 12.237711 11.219628 9.964785 44 H 6.886131 8.032942 8.351636 7.603980 6.384660 45 H 5.232576 6.313515 6.598037 5.892058 4.719907 46 H 6.454089 7.439942 7.308583 6.147529 4.916727 47 H 6.840745 7.998007 8.139552 7.164789 5.848615 48 H 7.843033 8.941768 8.927696 7.809575 6.529620 26 27 28 29 30 26 C 0.000000 27 C 1.395347 0.000000 28 C 2.409935 1.387601 0.000000 29 C 2.828239 2.431952 1.388124 0.000000 30 C 2.445751 2.789347 2.385380 1.391597 0.000000 31 C 1.396421 2.382338 2.726478 2.397541 1.386773 32 H 5.503536 5.392192 6.166965 6.965217 7.055058 33 H 3.001171 3.462532 3.828055 3.824373 3.404068 34 H 3.191156 3.617462 5.003998 5.880771 5.630154 35 H 2.741676 4.031075 4.983705 5.027707 4.061622 36 H 7.274762 8.325988 9.610896 10.008226 9.157483 37 H 8.281039 9.128646 10.494016 11.106247 10.428202 38 H 9.990047 10.610145 11.995207 12.792811 12.292290 39 H 8.113743 8.195763 9.498535 10.613078 10.556932 40 H 5.881178 6.160279 7.516112 8.504709 8.309922 41 H 2.148179 1.082987 2.148917 3.407581 3.872241 42 H 3.912857 3.409343 2.151128 1.084802 2.164717 43 H 3.413994 3.873652 3.383243 2.164661 1.084809 44 H 2.747421 3.981547 4.913901 4.970833 4.047455 45 H 3.454150 4.461228 5.681146 6.110187 5.421006 46 H 3.376746 3.754325 4.865787 5.566728 5.316182 47 H 4.026842 4.779474 5.715082 6.033059 5.451451 48 H 2.692608 3.230169 4.002268 4.331845 3.936865 31 32 33 34 35 31 C 0.000000 32 H 6.375203 0.000000 33 H 2.959728 4.168701 0.000000 34 H 4.423853 5.002673 4.929105 0.000000 35 H 2.783937 7.117772 4.699229 3.482890 0.000000 36 H 7.788665 8.787062 8.451985 5.252576 5.213172 37 H 9.044419 8.357958 9.123704 5.654355 6.804096 38 H 10.937536 9.036811 10.726165 7.023891 8.924794 39 H 9.392100 7.201915 9.343712 4.972146 8.060638 40 H 7.094612 6.352929 7.458075 2.711351 5.609721 41 H 3.371197 5.026964 4.045824 3.186787 4.524523 42 H 3.391813 7.721341 4.587661 6.937049 6.035013 43 H 2.138527 7.868099 3.942663 6.549481 4.528676 44 H 2.816512 5.171783 2.698399 3.638360 2.580728 45 H 4.105527 4.616755 3.797497 2.549730 3.093940 46 H 4.301616 7.298911 6.163225 2.560146 3.063089 47 H 4.441968 8.527387 6.739059 3.833351 2.511458 48 H 3.121151 7.754801 5.631384 3.665853 2.481516 36 37 38 39 40 36 H 0.000000 37 H 2.325237 0.000000 38 H 4.724563 2.460082 0.000000 39 H 6.303910 4.967228 4.313129 0.000000 40 H 4.758223 4.305897 4.964677 2.475191 0.000000 41 H 8.255120 8.828554 10.105000 7.371504 5.497060 42 H 11.073294 12.190830 13.867977 11.602887 9.535754 43 H 9.647396 11.052581 13.021970 11.509748 9.219322 44 H 5.890348 6.894944 8.830689 8.134174 5.977025 45 H 4.756172 5.356046 7.134637 6.468936 4.432922 46 H 5.820594 6.892050 8.468264 6.370979 4.028618 47 H 5.429320 7.030398 8.933615 7.576130 5.174243 48 H 6.732721 8.128462 9.935341 8.068862 5.682614 41 42 43 44 45 41 H 0.000000 42 H 4.293993 0.000000 43 H 4.956627 2.521617 0.000000 44 H 4.466692 5.967265 4.529985 0.000000 45 H 4.533144 7.165690 6.078550 1.770090 0.000000 46 H 3.589027 6.535248 6.145443 4.759967 4.371304 47 H 4.949010 6.958758 6.026422 4.912773 4.837738 48 H 3.568027 5.238367 4.638959 4.453262 4.748769 46 47 48 46 H 0.000000 47 H 1.775987 0.000000 48 H 1.775364 1.772491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357234 0.0739274 0.0657096 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9433680727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8889969313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.004468 0.007485 -0.006677 Rot= 1.000000 -0.000052 0.000398 0.000006 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1459 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1652 1460. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26323689 A.U. after 11 cycles NFock= 11 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 -0.000233245 0.000780720 -0.000290755 2 9 -0.000279540 0.001195702 0.000132360 3 9 -0.000748879 0.000159710 0.000354830 4 8 -0.001843211 -0.001605250 0.002546252 5 7 0.001744682 -0.000418519 0.001478987 6 7 -0.000548043 -0.002077099 0.001524743 7 7 -0.000817178 0.000927048 -0.000993672 8 7 0.000336437 0.000090131 -0.001751627 9 7 -0.000428908 0.000354167 -0.000713784 10 6 -0.003632659 0.000220186 -0.001783365 11 6 0.002348513 0.001019017 0.000435703 12 6 0.001749380 0.000086166 -0.000414215 13 6 -0.001269608 0.000338126 0.000186743 14 6 0.000395477 -0.000055253 0.000606045 15 6 0.000196812 0.000081343 0.000222639 16 6 0.000111361 -0.000888774 0.000174452 17 6 -0.000123449 -0.000174189 -0.000247303 18 6 0.000857626 -0.000154015 -0.000343678 19 6 0.000703978 -0.000636507 0.001404908 20 6 0.000453128 -0.000132157 0.000111177 21 6 0.000426959 -0.000272127 -0.000920755 22 6 0.000617967 -0.000216257 -0.000771550 23 6 -0.000025943 0.000098832 -0.000144233 24 6 -0.000770404 0.000220393 0.000740252 25 6 -0.000854490 0.000289985 0.000260563 26 6 -0.000240900 -0.001187951 -0.000540077 27 6 -0.000090268 0.000042461 0.000397565 28 6 0.000476707 0.000057410 -0.000152405 29 6 0.000348410 -0.000195351 -0.000120863 30 6 -0.000007914 -0.000106054 0.000229164 31 6 0.000110672 -0.000048736 -0.000169834 32 1 -0.000396876 -0.000074412 -0.000180187 33 1 0.000372615 0.000176332 -0.000384604 34 1 0.000853765 0.001718903 -0.000334876 35 1 0.000196180 -0.000135663 0.000132803 36 1 0.000105152 -0.000043898 -0.000147462 37 1 -0.000140809 0.000170554 -0.000125032 38 1 0.000354555 -0.000138727 0.000028075 39 1 -0.000001542 0.000033633 0.000318160 40 1 -0.000224018 0.000202679 -0.000010395 41 1 0.000065675 0.000055521 0.000076812 42 1 0.000095754 -0.000058375 0.000106399 43 1 -0.000100898 -0.000000735 0.000070269 44 1 -0.000419216 0.000459011 -0.000785028 45 1 0.000405762 0.000040094 -0.000000512 46 1 -0.000184746 -0.000042475 -0.000236940 47 1 -0.000192177 -0.000242617 -0.000028299 48 1 0.000247358 0.000087014 0.000052551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632659 RMS 0.000750137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549126 RMS 0.000710230 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.20D-04 DEPred=-4.17D-04 R=-2.87D-01 Trust test=-2.87D-01 RLast= 2.04D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00328 0.00354 0.00594 0.00809 Eigenvalues --- 0.01116 0.01204 0.01283 0.01481 0.01626 Eigenvalues --- 0.01695 0.01712 0.01738 0.01802 0.01829 Eigenvalues --- 0.02016 0.02058 0.02067 0.02127 0.02135 Eigenvalues --- 0.02167 0.02169 0.02173 0.02179 0.02196 Eigenvalues --- 0.02200 0.02204 0.02216 0.02226 0.02230 Eigenvalues --- 0.02242 0.02243 0.02266 0.02334 0.02385 Eigenvalues --- 0.02462 0.02515 0.02558 0.04348 0.04498 Eigenvalues --- 0.04828 0.05393 0.05561 0.05592 0.05627 Eigenvalues --- 0.05827 0.06705 0.07428 0.09379 0.12466 Eigenvalues --- 0.14736 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16358 Eigenvalues --- 0.17518 0.17556 0.20032 0.21898 0.22051 Eigenvalues --- 0.22361 0.22726 0.23323 0.23495 0.23725 Eigenvalues --- 0.23756 0.24366 0.24620 0.24878 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26050 0.27213 0.28708 0.29171 0.29901 Eigenvalues --- 0.30612 0.31758 0.33237 0.34276 0.34441 Eigenvalues --- 0.34450 0.34560 0.34583 0.34747 0.35280 Eigenvalues --- 0.35359 0.35362 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35867 0.35888 0.35920 0.36121 Eigenvalues --- 0.38322 0.39071 0.40995 0.41558 0.42338 Eigenvalues --- 0.42937 0.43018 0.44164 0.45343 0.45776 Eigenvalues --- 0.46555 0.46684 0.46848 0.46914 0.47504 Eigenvalues --- 0.47743 0.47877 0.48112 0.49350 0.51711 Eigenvalues --- 0.52170 0.53514 0.54282 0.55819 0.59268 Eigenvalues --- 0.62242 0.64120 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.16006391D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35696 0.33719 0.30585 Iteration 1 RMS(Cart)= 0.11846541 RMS(Int)= 0.00139195 Iteration 2 RMS(Cart)= 0.00406006 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28151 -0.00051 0.00248 -0.00521 -0.00273 3.27879 R2 3.23925 0.00048 0.00198 -0.00281 -0.00084 3.23842 R3 2.56026 0.00057 0.00264 -0.00420 -0.00156 2.55870 R4 2.54605 -0.00084 -0.00511 0.00842 0.00331 2.54937 R5 2.65708 -0.00048 -0.00466 0.00785 0.00319 2.66027 R6 1.85031 -0.00130 -0.00416 0.00694 0.00278 1.85309 R7 2.55190 -0.00184 -0.00114 0.00057 -0.00058 2.55132 R8 2.53897 0.00153 0.00366 -0.00515 -0.00149 2.53748 R9 2.72874 -0.00091 -0.00502 0.00802 0.00299 2.73173 R10 2.49735 -0.00013 -0.00043 0.00064 0.00021 2.49756 R11 2.56731 -0.00016 -0.00055 0.00077 0.00022 2.56752 R12 2.50194 -0.00295 -0.00493 0.00657 0.00164 2.50358 R13 2.46486 -0.00083 -0.00186 0.00302 0.00116 2.46602 R14 2.60163 -0.00062 -0.00098 0.00132 0.00034 2.60197 R15 2.19920 -0.00087 -0.00097 0.00143 0.00045 2.19966 R16 2.04480 -0.00044 -0.00069 0.00066 -0.00003 2.04478 R17 2.04178 0.00009 0.00046 -0.00073 -0.00028 2.04150 R18 2.93946 -0.00045 -0.00077 0.00106 0.00029 2.93975 R19 2.05922 0.00076 0.00148 -0.00178 -0.00031 2.05892 R20 2.06082 -0.00005 0.00102 -0.00189 -0.00087 2.05995 R21 2.95560 -0.00131 -0.00178 0.00293 0.00114 2.95675 R22 2.87374 -0.00042 0.00010 -0.00128 -0.00119 2.87256 R23 2.89673 0.00008 -0.00008 0.00028 0.00021 2.89693 R24 2.84122 -0.00229 -0.00268 0.00323 0.00056 2.84177 R25 2.06500 -0.00026 0.00082 -0.00154 -0.00072 2.06428 R26 2.06459 -0.00017 -0.00040 0.00049 0.00009 2.06468 R27 2.06460 0.00029 0.00063 -0.00074 -0.00010 2.06449 R28 2.06595 -0.00002 -0.00005 0.00004 -0.00001 2.06594 R29 2.59141 0.00063 0.00023 -0.00015 0.00008 2.59149 R30 2.04326 -0.00017 -0.00033 0.00037 0.00003 2.04330 R31 2.77164 0.00019 0.00011 0.00009 0.00019 2.77184 R32 2.69857 0.00072 0.00166 -0.00219 -0.00053 2.69804 R33 2.65340 -0.00081 -0.00171 0.00225 0.00054 2.65394 R34 2.65356 -0.00119 -0.00199 0.00244 0.00045 2.65401 R35 2.61839 0.00043 0.00006 0.00028 0.00034 2.61872 R36 2.05079 0.00014 0.00059 -0.00088 -0.00030 2.05050 R37 2.65331 -0.00107 -0.00151 0.00165 0.00014 2.65345 R38 2.05054 -0.00003 0.00020 -0.00040 -0.00020 2.05034 R39 2.65106 -0.00066 -0.00131 0.00167 0.00036 2.65142 R40 2.61955 0.00051 0.00025 0.00002 0.00027 2.61982 R41 2.05101 -0.00013 0.00002 -0.00021 -0.00018 2.05083 R42 2.04970 -0.00002 0.00013 -0.00027 -0.00015 2.04955 R43 2.63682 -0.00045 -0.00059 0.00050 -0.00009 2.63673 R44 2.63885 0.00066 0.00001 0.00040 0.00041 2.63926 R45 2.62219 -0.00032 0.00037 -0.00096 -0.00059 2.62160 R46 2.04655 0.00004 -0.00004 0.00015 0.00011 2.04666 R47 2.62317 -0.00042 0.00025 -0.00078 -0.00052 2.62265 R48 2.62974 0.00019 0.00006 0.00011 0.00017 2.62991 R49 2.04998 -0.00011 -0.00009 0.00004 -0.00006 2.04992 R50 2.62062 -0.00018 -0.00046 0.00068 0.00021 2.62084 R51 2.04999 0.00005 0.00020 -0.00029 -0.00009 2.04990 A1 1.56584 -0.00114 -0.00186 0.00215 0.00030 1.56613 A2 1.84458 0.00003 0.00667 -0.01101 -0.00434 1.84023 A3 1.91268 0.00123 0.00077 0.00101 0.00178 1.91446 A4 2.11228 -0.00100 -0.00489 0.00668 0.00180 2.11408 A5 2.25329 -0.00023 0.00360 -0.00665 -0.00304 2.25025 A6 1.79266 -0.00274 -0.00347 0.00110 -0.00237 1.79029 A7 1.78853 -0.00167 -0.00149 -0.00100 -0.00249 1.78604 A8 1.96095 -0.00043 0.00041 -0.00064 -0.00022 1.96073 A9 2.00393 0.00285 0.00380 -0.00110 0.00270 2.00663 A10 2.12504 -0.00147 -0.00169 0.00003 -0.00165 2.12339 A11 2.15417 -0.00137 -0.00211 0.00106 -0.00105 2.15313 A12 1.92693 0.00033 0.00037 0.00002 0.00039 1.92732 A13 2.14199 0.00034 0.00050 0.00023 0.00074 2.14272 A14 2.21419 -0.00068 -0.00082 -0.00037 -0.00119 2.21300 A15 1.93957 0.00107 -0.00010 0.00245 0.00235 1.94192 A16 1.90523 -0.00029 0.00355 -0.00694 -0.00339 1.90184 A17 1.86683 -0.00054 -0.00299 0.00323 0.00024 1.86708 A18 1.93704 -0.00056 -0.00331 0.00495 0.00164 1.93868 A19 1.91856 -0.00012 0.00078 -0.00169 -0.00091 1.91765 A20 1.89474 0.00043 0.00218 -0.00222 -0.00005 1.89469 A21 1.91766 -0.00053 0.00145 -0.00446 -0.00301 1.91465 A22 1.93179 -0.00134 -0.00490 0.00830 0.00341 1.93520 A23 1.87351 0.00105 -0.00049 0.00074 0.00025 1.87376 A24 1.90809 0.00174 0.00261 -0.00027 0.00235 1.91044 A25 1.90181 -0.00096 -0.00115 0.00125 0.00010 1.90191 A26 1.93057 0.00000 0.00245 -0.00568 -0.00323 1.92734 A27 1.93977 0.00084 -0.00188 0.00252 0.00067 1.94043 A28 1.91824 -0.00128 -0.00630 0.01126 0.00497 1.92321 A29 1.88932 0.00014 0.00263 -0.00478 -0.00216 1.88716 A30 1.91780 -0.00062 -0.00117 -0.00139 -0.00252 1.91528 A31 1.90718 -0.00039 0.00307 -0.00601 -0.00294 1.90424 A32 1.89061 0.00134 0.00387 -0.00187 0.00198 1.89259 A33 1.92250 0.00034 -0.00269 0.00524 0.00256 1.92506 A34 1.92684 0.00018 0.00287 -0.00423 -0.00136 1.92548 A35 1.92855 -0.00025 -0.00055 0.00018 -0.00037 1.92818 A36 1.89782 -0.00019 0.00096 -0.00182 -0.00087 1.89696 A37 1.89593 -0.00015 -0.00181 0.00241 0.00061 1.89654 A38 1.89142 0.00007 0.00122 -0.00182 -0.00061 1.89082 A39 1.98049 0.00146 0.00102 -0.00073 0.00028 1.98077 A40 2.15099 0.00209 -0.00097 0.00369 0.00270 2.15369 A41 2.15170 -0.00355 -0.00008 -0.00304 -0.00313 2.14856 A42 1.92539 0.00055 0.00067 -0.00015 0.00052 1.92591 A43 2.10867 -0.00023 0.00150 -0.00300 -0.00150 2.10718 A44 2.24879 -0.00031 -0.00218 0.00318 0.00100 2.24979 A45 1.99199 -0.00044 -0.00022 -0.00072 -0.00093 1.99106 A46 2.08308 0.00033 -0.00032 0.00140 0.00107 2.08416 A47 2.20807 0.00010 0.00052 -0.00066 -0.00014 2.20793 A48 2.11474 0.00021 0.00129 -0.00201 -0.00072 2.11402 A49 2.08892 0.00024 -0.00010 0.00075 0.00065 2.08958 A50 2.07951 -0.00045 -0.00119 0.00126 0.00007 2.07959 A51 2.10602 0.00031 0.00074 -0.00077 -0.00002 2.10599 A52 2.09958 -0.00036 -0.00195 0.00261 0.00067 2.10025 A53 2.07745 0.00005 0.00116 -0.00180 -0.00063 2.07682 A54 2.08726 0.00033 0.00161 -0.00225 -0.00064 2.08662 A55 2.10000 0.00022 0.00210 -0.00298 -0.00088 2.09912 A56 2.09589 -0.00056 -0.00372 0.00524 0.00152 2.09741 A57 2.09126 0.00022 0.00098 -0.00126 -0.00028 2.09098 A58 2.09162 0.00058 0.00249 -0.00346 -0.00098 2.09064 A59 2.10030 -0.00080 -0.00346 0.00473 0.00126 2.10156 A60 2.08591 0.00056 0.00270 -0.00376 -0.00106 2.08485 A61 2.09595 -0.00057 -0.00360 0.00507 0.00147 2.09742 A62 2.10132 0.00002 0.00090 -0.00132 -0.00041 2.10091 A63 2.10733 0.00005 -0.00042 0.00082 0.00040 2.10773 A64 2.08409 -0.00032 -0.00234 0.00345 0.00111 2.08520 A65 2.09171 0.00027 0.00278 -0.00429 -0.00151 2.09020 A66 2.10278 -0.00145 -0.00215 0.00154 -0.00059 2.10219 A67 2.13525 0.00129 0.00099 -0.00027 0.00074 2.13599 A68 2.04473 0.00015 0.00090 -0.00106 -0.00015 2.04458 A69 2.09415 0.00006 0.00045 -0.00090 -0.00046 2.09369 A70 2.08817 -0.00006 -0.00167 0.00279 0.00112 2.08929 A71 2.10086 -0.00001 0.00119 -0.00186 -0.00066 2.10020 A72 2.06993 0.00006 0.00204 -0.00345 -0.00142 2.06852 A73 2.07761 -0.00015 -0.00035 0.00041 0.00006 2.07768 A74 2.13563 0.00008 -0.00169 0.00304 0.00135 2.13699 A75 2.06326 0.00001 0.00131 -0.00229 -0.00098 2.06227 A76 2.10124 -0.00011 -0.00283 0.00471 0.00188 2.10313 A77 2.11868 0.00010 0.00152 -0.00242 -0.00090 2.11778 A78 2.08208 0.00012 -0.00011 0.00040 0.00028 2.08236 A79 2.11858 0.00005 0.00153 -0.00250 -0.00097 2.11761 A80 2.08253 -0.00018 -0.00142 0.00211 0.00068 2.08321 A81 2.08154 0.00104 0.00176 -0.00178 -0.00002 2.08152 A82 2.05512 -0.00061 -0.00094 0.00097 0.00003 2.05515 A83 2.14650 -0.00044 -0.00084 0.00080 -0.00004 2.14646 A84 3.13617 0.00050 0.00450 -0.00099 0.00351 3.13969 A85 3.14387 -0.00013 -0.00225 0.00411 0.00186 3.14573 D1 0.00601 -0.00018 -0.00541 0.00887 0.00346 0.00947 D2 -3.13930 -0.00035 0.00237 -0.01371 -0.01137 3.13251 D3 0.00308 0.00017 0.00403 -0.00566 -0.00163 0.00145 D4 -3.11330 0.00008 0.00459 -0.00711 -0.00251 -3.11581 D5 1.28734 -0.00026 -0.04494 0.06060 0.01565 1.30299 D6 -0.82167 -0.00123 -0.04600 0.05849 0.01249 -0.80918 D7 -2.93016 -0.00110 -0.04580 0.06007 0.01427 -2.91589 D8 0.00800 0.00009 0.00202 -0.00239 -0.00036 0.00763 D9 3.05229 0.00013 -0.00259 0.00740 0.00481 3.05709 D10 -0.00941 -0.00014 -0.00228 0.00204 -0.00023 -0.00965 D11 -3.13789 -0.00015 -0.00734 0.01109 0.00376 -3.13413 D12 -3.04352 -0.00014 0.00350 -0.00980 -0.00631 -3.04982 D13 0.11120 -0.00015 -0.00156 -0.00075 -0.00231 0.10888 D14 -1.56742 -0.00010 -0.00992 0.01827 0.00835 -1.55907 D15 2.57366 0.00009 -0.00811 0.01516 0.00706 2.58072 D16 0.52680 0.00003 -0.01089 0.01964 0.00875 0.53555 D17 1.45595 0.00002 -0.01587 0.03087 0.01499 1.47094 D18 -0.68616 0.00022 -0.01406 0.02776 0.01370 -0.67246 D19 -2.73302 0.00015 -0.01684 0.03223 0.01538 -2.71763 D20 -0.00425 -0.00004 -0.00123 0.00208 0.00085 -0.00340 D21 3.12820 0.00001 -0.00025 0.00070 0.00045 3.12866 D22 -0.00113 -0.00003 -0.00007 -0.00091 -0.00097 -0.00211 D23 -3.13342 -0.00009 -0.00107 0.00050 -0.00057 -3.13398 D24 0.00627 0.00009 0.00138 -0.00070 0.00068 0.00695 D25 3.13407 0.00011 0.00671 -0.01021 -0.00350 3.13057 D26 -0.01343 0.00014 0.00521 -0.00949 -0.00429 -0.01771 D27 3.13189 0.00030 -0.00257 0.01308 0.01048 -3.14081 D28 0.01609 -0.00002 -0.00203 0.00505 0.00301 0.01911 D29 -3.13454 -0.00006 -0.00357 0.00626 0.00269 -3.13185 D30 0.95369 0.00038 -0.02360 0.02395 0.00036 0.95405 D31 3.07693 -0.00050 -0.02705 0.03123 0.00417 3.08110 D32 -1.09444 -0.00002 -0.02317 0.02488 0.00172 -1.09272 D33 3.07734 0.00036 -0.02143 0.02021 -0.00122 3.07613 D34 -1.08261 -0.00052 -0.02488 0.02749 0.00260 -1.08001 D35 1.02921 -0.00004 -0.02100 0.02114 0.00014 1.02936 D36 -1.10953 0.00046 -0.02033 0.01950 -0.00082 -1.11035 D37 1.01371 -0.00042 -0.02379 0.02678 0.00299 1.01670 D38 3.12553 0.00006 -0.01990 0.02044 0.00054 3.12607 D39 -0.99907 -0.00090 -0.02181 -0.06836 -0.09016 -1.08923 D40 1.12777 -0.00199 -0.02873 -0.06077 -0.08951 1.03826 D41 -3.09363 -0.00102 -0.02613 -0.05944 -0.08557 3.10399 D42 -3.11375 -0.00053 -0.02221 -0.06793 -0.09013 3.07930 D43 -0.98692 -0.00162 -0.02913 -0.06034 -0.08949 -1.07640 D44 1.07487 -0.00065 -0.02653 -0.05901 -0.08555 0.98932 D45 1.07518 -0.00045 -0.02399 -0.06577 -0.08974 0.98544 D46 -3.08116 -0.00154 -0.03091 -0.05818 -0.08909 3.11293 D47 -1.01938 -0.00057 -0.02831 -0.05685 -0.08515 -1.10453 D48 -0.04917 0.00020 0.00775 0.00615 0.01390 -0.03527 D49 3.12445 0.00053 0.01586 -0.00166 0.01420 3.13866 D50 2.02675 -0.00036 0.00858 0.00194 0.01051 2.03727 D51 -1.08281 -0.00003 0.01669 -0.00587 0.01082 -1.07199 D52 -2.15842 0.00118 0.01259 -0.00110 0.01148 -2.14694 D53 1.01520 0.00151 0.02069 -0.00891 0.01179 1.02699 D54 1.01364 -0.00067 -0.00983 0.01849 0.00866 1.02230 D55 3.10981 -0.00058 -0.00854 0.01688 0.00835 3.11816 D56 -1.08127 -0.00054 -0.00552 0.01199 0.00648 -1.07479 D57 -1.11345 0.00080 0.00012 0.00354 0.00366 -1.10980 D58 0.98272 0.00090 0.00141 0.00194 0.00335 0.98607 D59 3.07482 0.00094 0.00443 -0.00295 0.00148 3.07630 D60 3.09757 -0.00023 -0.00576 0.01028 0.00451 3.10208 D61 -1.08944 -0.00014 -0.00447 0.00868 0.00421 -1.08524 D62 1.00265 -0.00010 -0.00145 0.00379 0.00234 1.00499 D63 2.36739 -0.00010 -0.00915 0.00315 -0.00598 2.36141 D64 -0.77829 -0.00027 -0.00063 -0.02161 -0.02221 -0.80050 D65 -1.77593 -0.00030 -0.01636 0.01283 -0.00353 -1.77946 D66 1.36158 -0.00048 -0.00783 -0.01193 -0.01977 1.34182 D67 0.30640 -0.00033 -0.01098 0.00361 -0.00738 0.29902 D68 -2.83927 -0.00050 -0.00246 -0.02115 -0.02361 -2.86288 D69 -0.01124 -0.00012 -0.00207 0.00169 -0.00037 -0.01161 D70 3.14016 -0.00008 -0.00040 0.00037 -0.00002 3.14013 D71 3.10254 -0.00003 -0.00261 0.00317 0.00056 3.10310 D72 -0.02924 0.00001 -0.00094 0.00185 0.00091 -0.02834 D73 2.84863 0.00005 0.00052 -0.00005 0.00047 2.84909 D74 -0.28978 0.00004 -0.00051 0.00128 0.00077 -0.28901 D75 -0.30323 0.00000 -0.00123 0.00132 0.00009 -0.30314 D76 2.84155 -0.00001 -0.00226 0.00265 0.00039 2.84194 D77 3.13436 -0.00002 -0.00265 0.00429 0.00164 3.13600 D78 -0.02528 -0.00005 -0.00514 0.00778 0.00264 -0.02265 D79 -0.01041 -0.00000 -0.00162 0.00297 0.00134 -0.00907 D80 3.11313 -0.00004 -0.00412 0.00645 0.00234 3.11547 D81 -3.13794 0.00002 0.00271 -0.00426 -0.00155 -3.13949 D82 -0.00653 0.00006 0.00458 -0.00708 -0.00250 -0.00903 D83 0.00678 0.00001 0.00170 -0.00295 -0.00125 0.00553 D84 3.13819 0.00005 0.00357 -0.00577 -0.00220 3.13599 D85 0.00725 -0.00001 -0.00004 -0.00020 -0.00024 0.00701 D86 3.13921 -0.00002 -0.00068 0.00064 -0.00004 3.13916 D87 -3.11652 0.00003 0.00246 -0.00369 -0.00123 -3.11776 D88 0.01544 0.00002 0.00182 -0.00285 -0.00104 0.01440 D89 3.13778 0.00001 0.00169 -0.00295 -0.00126 3.13652 D90 -0.00039 0.00002 0.00167 -0.00264 -0.00098 -0.00137 D91 0.00580 0.00002 0.00229 -0.00374 -0.00144 0.00436 D92 -3.13237 0.00003 0.00227 -0.00344 -0.00116 -3.13353 D93 -3.14136 0.00000 -0.00161 0.00296 0.00135 -3.14001 D94 0.00520 -0.00003 -0.00286 0.00454 0.00168 0.00688 D95 -0.00318 -0.00001 -0.00159 0.00266 0.00107 -0.00211 D96 -3.13981 -0.00005 -0.00284 0.00424 0.00140 -3.13841 D97 -0.00007 -0.00000 -0.00010 0.00015 0.00006 -0.00001 D98 -3.13143 -0.00004 -0.00196 0.00295 0.00099 -3.13044 D99 3.13654 0.00003 0.00115 -0.00141 -0.00027 3.13628 D100 0.00518 -0.00001 -0.00072 0.00138 0.00067 0.00585 D101 -3.10507 0.00007 0.00333 -0.00331 0.00003 -3.10504 D102 0.03194 0.00011 -0.00058 0.00340 0.00282 0.03476 D103 0.00611 -0.00023 -0.00436 0.00411 -0.00025 0.00586 D104 -3.14006 -0.00019 -0.00827 0.01083 0.00255 -3.13751 D105 -0.02995 0.00036 -0.00137 0.00554 0.00418 -0.02578 D106 3.10356 -0.00013 -0.00420 0.00461 0.00042 3.10398 D107 -3.14053 0.00071 0.00655 -0.00206 0.00448 -3.13604 D108 -0.00701 0.00022 0.00373 -0.00300 0.00073 -0.00629 D109 3.13691 0.00011 0.00250 -0.00280 -0.00030 3.13661 D110 -0.00124 0.00008 0.00221 -0.00278 -0.00056 -0.00180 D111 -0.00007 0.00007 0.00646 -0.00957 -0.00312 -0.00319 D112 -3.13821 0.00003 0.00617 -0.00955 -0.00338 3.14159 D113 -3.14126 0.00007 0.00057 0.00007 0.00063 -3.14063 D114 0.00225 -0.00007 -0.00172 0.00198 0.00025 0.00250 D115 -0.00313 0.00010 0.00086 0.00004 0.00090 -0.00224 D116 3.14038 -0.00004 -0.00143 0.00195 0.00051 3.14089 D117 0.00236 -0.00012 -0.00158 0.00116 -0.00041 0.00194 D118 -3.13908 -0.00023 -0.00194 0.00027 -0.00167 -3.14075 D119 -3.14118 0.00003 0.00074 -0.00076 -0.00002 -3.14120 D120 0.00057 -0.00008 0.00038 -0.00165 -0.00128 -0.00071 D121 3.13642 -0.00052 -0.00352 -0.00058 -0.00410 3.13232 D122 0.00279 -0.00005 -0.00075 0.00035 -0.00040 0.00239 D123 -0.00533 -0.00041 -0.00317 0.00030 -0.00287 -0.00819 D124 -3.13896 0.00006 -0.00040 0.00123 0.00084 -3.13812 Item Value Threshold Converged? Maximum Force 0.003549 0.000002 NO RMS Force 0.000710 0.000001 NO Maximum Displacement 0.463248 0.000006 NO RMS Displacement 0.119025 0.000004 NO Predicted change in Energy=-4.272599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995030 7.967621 6.729439 2 9 0 -2.010946 10.773271 2.794183 3 9 0 2.497595 9.424763 0.088143 4 8 0 1.056653 8.437494 4.559203 5 7 0 1.076507 11.225241 5.068621 6 7 0 2.106061 10.973731 5.905002 7 7 0 2.688276 12.542819 4.385824 8 7 0 -0.525426 7.363404 6.496453 9 7 0 3.813973 4.207548 11.899709 10 6 0 3.045933 11.788039 5.457451 11 6 0 1.440710 12.153227 4.169042 12 6 0 -0.147895 10.460062 5.139435 13 6 0 -0.079445 9.200440 4.229100 14 6 0 -1.386665 8.358745 4.404690 15 6 0 -1.399934 7.152482 3.458744 16 6 0 -1.514754 7.889642 5.827699 17 6 0 -2.202954 7.261982 8.075338 18 6 0 -0.887880 7.012021 7.777476 19 6 0 3.015958 4.686477 11.200627 20 6 0 0.111249 6.416450 8.671073 21 6 0 -0.095764 6.363987 10.059148 22 6 0 0.851669 5.793159 10.893941 23 6 0 2.033452 5.270202 10.344824 24 6 0 2.256913 5.321665 8.960618 25 6 0 1.299115 5.891706 8.136212 26 6 0 0.076164 9.643440 2.783342 27 6 0 1.223338 9.311583 2.061732 28 6 0 1.374311 9.757893 0.756899 29 6 0 0.416344 10.534397 0.120141 30 6 0 -0.734749 10.868214 0.827493 31 6 0 -0.883880 10.420825 2.131739 32 1 0 4.019381 11.844148 5.926582 33 1 0 0.773233 12.517295 3.401571 34 1 0 0.837000 7.995369 5.406481 35 1 0 -2.238788 9.002523 4.175111 36 1 0 -2.744212 7.052621 8.987666 37 1 0 -0.995498 6.785384 10.495372 38 1 0 0.686183 5.758059 11.965666 39 1 0 3.170361 4.913650 8.540016 40 1 0 1.462059 5.924760 7.064456 41 1 0 1.993021 8.707043 2.525529 42 1 0 0.567197 10.866889 -0.901340 43 1 0 -1.516829 11.471921 0.379617 44 1 0 -0.982933 11.101275 4.859013 45 1 0 -0.275485 10.159207 6.179375 46 1 0 -0.532183 6.515243 3.644945 47 1 0 -2.306644 6.562014 3.609557 48 1 0 -1.374117 7.483087 2.417000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932173 0.000000 3 F 8.740653 5.428450 0.000000 4 O 4.620263 4.240438 4.800146 0.000000 5 N 5.472460 3.861309 5.483281 2.833979 0.000000 6 N 5.978087 5.164022 6.032285 3.056948 1.350101 7 N 7.663219 5.267571 5.313068 4.421080 2.190895 8 N 2.553097 5.247930 7.379315 2.722054 4.417995 9 N 9.339827 12.647095 12.979417 8.909449 10.168849 10 C 7.259943 5.804720 5.891962 3.998779 2.084842 11 C 6.614432 3.963388 5.021480 3.755849 1.342774 12 C 4.104456 3.011522 5.795344 2.424538 1.445570 13 C 4.033878 2.874627 4.882518 1.407754 2.478072 14 C 2.853818 2.968736 5.903935 2.449464 3.837294 15 C 3.729105 3.731634 5.631603 2.982798 5.031087 16 C 1.735059 4.214706 7.169244 2.919136 4.291510 17 C 1.713697 6.344810 9.516726 4.936605 5.958409 18 C 2.540007 6.343618 8.741201 4.021250 5.380328 19 C 8.178595 11.532004 12.091623 7.875120 9.171609 20 C 3.978071 7.617312 9.402727 4.678234 6.085545 21 C 4.697270 8.711453 10.747781 5.989732 7.064798 22 C 6.071940 9.929862 11.517938 6.867563 7.968213 23 C 6.755199 10.181017 11.075889 6.667779 8.013523 24 C 6.289845 9.271437 9.778249 5.524624 7.168906 25 C 4.972737 7.957604 8.870753 4.397137 6.156807 26 C 5.273735 2.373323 3.629773 2.359946 2.953858 27 C 6.433378 3.624032 2.351934 2.651260 3.567216 28 C 7.613635 4.079397 1.349066 4.037558 4.564290 29 C 7.868204 3.619295 2.358796 4.950987 5.039894 30 C 6.953795 2.346393 3.616385 4.800331 4.625503 31 C 5.622634 1.354005 4.074653 3.686713 3.621530 32 H 8.054439 6.879210 6.500510 4.717284 3.127242 33 H 6.780416 3.340987 4.849328 4.250320 2.130830 34 H 4.054064 4.759373 5.751997 0.980613 3.256315 35 H 2.857887 2.257083 6.270161 3.365519 4.090235 36 H 2.449434 7.262241 10.597411 5.997977 6.882410 37 H 4.424711 8.731706 11.290636 6.494528 7.311304 38 H 6.771379 10.795507 12.561907 7.884942 8.809749 39 H 7.114561 9.705447 9.604006 5.721199 7.501399 40 H 4.914383 7.335193 7.873455 3.571340 5.676892 41 H 6.565079 4.513671 2.590476 2.255055 3.694405 42 H 8.906403 4.506937 2.604850 5.996588 6.002353 43 H 7.401719 2.561717 4.515685 5.770572 5.364047 44 H 4.167351 2.329789 6.138890 3.368312 2.073788 45 H 3.535752 3.853365 6.732941 2.713640 2.048924 46 H 4.205843 4.587084 5.504153 2.656184 5.176758 47 H 3.490454 4.299646 6.608813 3.966235 5.943086 48 H 4.632414 3.372407 4.917707 3.377657 5.200036 6 7 8 9 10 6 N 0.000000 7 N 2.260291 0.000000 8 N 4.506550 6.450502 0.000000 9 N 9.199712 11.278404 7.614787 0.000000 10 C 1.321650 1.358675 5.780270 9.977796 0.000000 11 C 2.201695 1.324838 5.676701 11.337081 2.090479 12 C 2.435214 3.598564 3.401959 10.024552 3.473498 13 C 3.275614 4.342389 2.952032 9.946151 4.239399 14 C 4.613916 5.840545 2.471419 10.022694 5.702305 15 C 5.733945 6.828519 3.168111 10.349268 6.726734 16 C 4.756878 6.434013 1.304963 8.878201 6.011194 17 C 6.087285 8.088503 2.305920 7.756210 7.408733 18 C 5.307069 7.408233 1.376903 6.853123 6.608157 19 C 8.270497 10.405336 6.468121 1.164009 9.133299 20 C 5.692032 7.908022 2.455819 5.386418 6.913298 21 C 6.584428 8.838294 3.725082 4.829487 7.776002 22 C 7.300776 9.554403 4.868260 3.507275 8.385034 23 C 7.228245 9.424936 5.073392 2.591748 8.209368 24 C 6.426927 8.559199 4.240544 3.507698 7.396535 25 C 5.608604 7.760959 2.860709 4.829576 6.707747 26 C 3.954101 4.218705 4.398598 11.252923 4.535382 27 C 4.279330 4.241265 5.149789 11.381931 4.581004 28 C 5.340102 4.759350 6.502696 12.685444 5.386186 29 C 6.042580 5.233687 7.183278 13.796055 6.080562 30 C 5.819144 5.213743 6.668179 13.698515 6.047821 31 C 4.845923 4.726950 5.341071 12.493513 5.326637 32 H 2.102114 2.152654 6.407580 9.697323 1.082050 33 H 3.228961 2.153321 6.150399 12.268510 3.150178 34 H 3.275619 5.014804 1.855700 8.085293 4.389342 35 H 5.075027 6.070754 3.318276 10.922322 6.109973 36 H 6.957231 8.990614 3.350484 7.719082 8.271177 37 H 6.945028 9.167597 4.067730 5.634573 8.169478 38 H 8.121018 10.367997 5.827300 3.491634 9.180738 39 H 6.693326 8.700227 4.882242 3.492900 7.534913 40 H 5.220266 7.244127 2.518416 5.644466 6.282448 41 H 4.070809 4.319404 4.890417 10.556352 4.381475 42 H 6.978955 5.938166 8.258061 14.790376 6.886717 43 H 6.625965 5.905880 7.434950 14.625358 6.833968 44 H 3.263778 3.972371 4.106361 10.959251 4.130561 45 H 2.531895 4.205034 2.824805 9.212390 3.769096 46 H 5.652106 6.874004 2.974983 9.610186 6.624988 47 H 6.648630 7.830826 3.485561 10.570340 7.705591 48 H 6.038410 6.780869 4.168517 11.294565 6.878502 11 12 13 14 15 11 C 0.000000 12 C 2.516373 0.000000 13 C 3.321661 1.555649 0.000000 14 C 4.737897 2.547536 1.564642 0.000000 15 C 5.794932 3.915663 2.555635 1.532990 0.000000 16 C 5.446473 2.991501 2.516709 1.503802 2.483654 17 C 7.242908 4.803178 4.802131 3.916999 4.687192 18 C 6.698889 4.404069 4.246612 3.665806 4.351249 19 C 10.376750 8.948872 8.863384 8.891198 9.247596 20 C 7.412581 5.374981 5.245769 4.921207 5.476658 21 C 8.400560 6.401885 6.483455 6.133383 6.774061 22 C 9.274789 7.476193 7.542987 7.328216 7.886674 23 C 9.266480 7.667399 7.570547 7.518078 7.921440 24 C 8.384249 6.840151 6.549101 6.576929 6.855292 25 C 7.413848 5.651937 5.302233 5.217658 5.545550 26 C 3.175087 2.503646 1.520091 2.533590 2.973198 27 C 3.544425 3.559710 2.531221 3.634483 3.673543 28 C 4.169503 4.692203 3.805304 4.784033 4.667395 29 C 4.479233 5.051455 4.348424 5.132413 5.087484 30 C 4.189251 4.370792 3.844713 4.418004 4.601372 31 C 3.543380 3.096683 2.556438 3.109867 3.565014 32 H 3.135924 4.461107 5.164398 6.609805 7.580958 33 H 1.080316 2.846200 3.523265 4.792175 5.788536 34 H 4.379898 2.667591 1.917888 2.465829 3.083506 35 H 4.844139 2.725102 2.169067 1.092369 2.153952 36 H 8.169999 5.758507 5.861575 4.955055 5.690873 37 H 8.647040 6.550402 6.777745 6.302769 7.057794 38 H 10.112114 8.330784 8.502390 8.260063 8.869274 39 H 8.631836 7.303251 6.893606 7.052382 7.191613 40 H 6.868601 5.183302 4.598429 4.594982 4.764395 41 H 3.857767 3.806455 2.727766 3.882632 3.847038 42 H 5.303439 6.096542 5.432919 6.185654 6.056135 43 H 4.854993 5.055067 4.695127 5.090189 5.305869 44 H 2.730697 1.089531 2.196874 2.809071 4.210417 45 H 3.311024 1.090078 2.182027 2.761502 4.207923 46 H 5.996153 4.235891 2.785047 2.169297 1.092582 47 H 6.754062 4.711211 3.507925 2.169525 1.092483 48 H 5.727400 4.216355 2.812326 2.172060 1.093251 16 17 18 19 20 16 C 0.000000 17 C 2.432993 0.000000 18 C 2.228187 1.371358 0.000000 19 C 7.723728 6.605884 5.689119 0.000000 20 C 3.591511 2.534830 1.466793 4.222414 0.000000 21 C 4.716599 3.030205 2.500685 3.714812 1.404407 22 C 5.971767 4.408252 3.771473 2.450092 2.424429 23 C 6.313133 5.202393 4.261384 1.427744 2.794672 24 C 5.534903 4.943578 3.761230 2.448929 2.426162 25 C 4.151968 3.761097 2.483293 3.713592 1.404442 26 C 3.856804 6.234656 5.726702 10.201203 6.714169 27 C 4.868427 7.218296 6.512676 10.398293 7.300817 28 C 6.127812 8.519738 7.870566 11.725430 8.683013 29 C 6.580281 8.991918 8.528945 12.795833 9.495736 30 C 5.872169 8.227502 7.949587 12.644508 9.058458 31 C 4.523828 6.858908 6.595021 11.416489 7.732282 32 H 6.802539 8.020651 7.131371 8.947327 7.229496 33 H 5.704048 7.636760 7.226056 11.277269 8.088645 34 H 2.391516 4.111201 3.092539 7.019170 3.698277 35 H 2.119854 4.271129 4.331753 9.777448 5.694219 36 H 3.492500 1.081265 2.216344 6.608736 2.942551 37 H 4.824539 2.746208 2.729452 4.581984 2.165426 38 H 6.860205 5.073810 4.646616 2.676084 3.408574 39 H 6.177661 5.882440 4.631841 2.674751 3.410828 40 H 3.775148 4.030182 2.685656 4.588667 2.155844 41 H 4.886406 7.105969 6.225402 9.616063 6.823166 42 H 7.647124 10.062298 9.607242 13.807662 10.566238 43 H 6.520302 8.798777 8.661097 13.552958 9.846658 44 H 3.396436 5.154936 5.024784 9.866956 6.138128 45 H 2.609672 3.962792 3.582419 8.123875 4.512909 46 H 2.760224 4.793483 4.177454 8.545293 5.068109 47 H 2.703672 4.521494 4.425714 9.458968 5.611269 48 H 3.437722 5.722993 5.403057 10.210087 6.515938 21 22 23 24 25 21 C 0.000000 22 C 1.385768 0.000000 23 C 2.410713 1.404146 0.000000 24 C 2.797908 2.436135 1.403071 0.000000 25 C 2.422069 2.795530 2.409042 1.386351 0.000000 26 C 7.982588 9.011542 8.951659 7.848066 6.650138 27 C 8.624791 9.514482 9.251954 8.036315 6.971414 28 C 10.010572 10.897334 10.606703 9.368037 8.331105 29 C 10.790664 11.778948 11.613394 10.426615 9.305443 30 C 10.291735 11.384475 11.383333 10.288924 9.073015 31 C 8.939959 10.060000 10.123957 9.082929 7.831480 32 H 8.002792 8.445325 8.165876 7.406379 6.907523 33 H 9.107233 10.067560 10.115200 9.213110 8.160381 34 H 5.017844 5.912881 5.765870 4.668697 3.477122 35 H 6.795316 8.061862 8.381385 7.527359 6.155020 36 H 2.938803 4.260339 5.276833 5.292276 4.291991 37 H 1.085076 2.134337 3.390130 3.882798 3.410212 38 H 2.147884 1.084995 2.163393 3.418764 3.880498 39 H 3.883144 3.419186 2.162642 1.085251 2.149701 40 H 3.404102 3.880058 3.393487 2.142650 1.084576 41 H 8.161394 8.934412 8.541363 7.276043 6.315647 42 H 11.867938 12.843377 12.647095 11.439531 10.342413 43 H 11.036473 12.182329 12.262592 11.211617 9.961582 44 H 7.090160 8.243920 8.555356 7.792538 6.564098 45 H 5.430343 6.523801 6.825285 6.127819 4.951782 46 H 6.430812 7.415147 7.281552 6.120463 4.890188 47 H 6.820882 7.976737 8.115974 7.141315 5.825926 48 H 7.828728 8.925721 8.908354 7.789420 6.510610 26 27 28 29 30 26 C 0.000000 27 C 1.395299 0.000000 28 C 2.409306 1.387290 0.000000 29 C 2.828810 2.432342 1.387847 0.000000 30 C 2.446017 2.789364 2.384519 1.391688 0.000000 31 C 1.396638 2.382370 2.725635 2.397917 1.386886 32 H 5.502002 5.400815 6.170452 6.957878 7.039524 33 H 3.021118 3.503477 3.869093 3.850588 3.408717 34 H 3.189963 3.615111 5.001381 5.879541 5.629455 35 H 2.776112 4.067949 5.030829 5.083222 4.116975 36 H 7.291125 8.295356 9.593031 10.037175 9.229578 37 H 8.294115 9.079163 10.454170 11.121772 10.497875 38 H 9.989163 10.535843 11.920934 12.775081 12.336598 39 H 8.067482 8.068512 9.341809 10.491507 10.497130 40 H 5.837569 6.046057 7.381455 8.400344 8.256113 41 H 2.148871 1.083046 2.148288 3.407495 3.872301 42 H 3.913416 3.410175 2.151990 1.084773 2.164239 43 H 3.414508 3.873640 3.382147 2.164124 1.084760 44 H 2.748704 3.986905 4.918191 4.973553 4.045870 45 H 3.452928 4.463174 5.682088 6.110132 5.418141 46 H 3.301221 3.661685 4.742394 5.429323 5.189164 47 H 3.981908 4.734624 5.648073 5.947312 5.362284 48 H 2.627670 3.196308 3.935039 4.218034 3.793997 31 32 33 34 35 31 C 0.000000 32 H 6.361497 0.000000 33 H 2.958662 4.167287 0.000000 34 H 4.423596 5.021070 4.946872 0.000000 35 H 2.832442 7.092754 4.693001 3.462817 0.000000 36 H 7.861894 8.836014 8.569688 5.151576 5.217112 37 H 9.120266 8.462502 9.290061 5.542466 6.812282 38 H 10.996027 9.198980 10.910481 6.931898 8.931672 39 H 9.371866 7.455379 9.485002 4.976004 8.064129 40 H 7.074583 6.547808 7.573158 2.725252 5.614019 41 H 3.371747 5.051209 4.095528 3.184769 4.551554 42 H 3.391779 7.713179 4.613169 6.935923 6.092600 43 H 2.139009 7.845826 3.933115 6.549526 4.585295 44 H 2.812623 5.168627 2.685772 3.641226 2.539617 45 H 4.101457 4.620476 3.791647 2.552877 3.034725 46 H 4.203219 7.370198 6.147192 2.677395 3.062701 47 H 4.370197 8.560849 6.707777 3.894347 2.506100 48 H 2.991991 7.773405 5.560912 3.753461 2.479374 36 37 38 39 40 36 H 0.000000 37 H 2.324348 0.000000 38 H 4.723556 2.458702 0.000000 39 H 6.305376 4.968017 4.315002 0.000000 40 H 4.760622 4.307139 4.965042 2.473443 0.000000 41 H 8.181547 8.725963 9.975998 7.207636 5.350222 42 H 11.104347 12.205972 13.844644 11.461097 9.416970 43 H 9.753727 11.160821 13.104886 11.470518 9.183237 44 H 6.044789 7.098987 9.046570 8.311819 6.135003 45 H 4.861274 5.525299 7.333217 6.705397 4.661863 46 H 5.807454 6.871390 8.443468 6.343159 4.002340 47 H 5.418138 7.013092 8.912235 7.551432 5.152237 48 H 6.725779 8.117280 9.919556 8.046466 5.663137 41 42 43 44 45 41 H 0.000000 42 H 4.294338 0.000000 43 H 4.956666 2.519936 0.000000 44 H 4.475912 5.969883 4.526302 0.000000 45 H 4.539327 7.165714 6.074648 1.769557 0.000000 46 H 3.526151 6.388597 6.016689 4.765377 4.446088 47 H 4.925788 6.865793 5.929883 4.890628 4.865117 48 H 3.584337 5.121543 4.481305 4.382663 4.745953 46 47 48 46 H 0.000000 47 H 1.775430 0.000000 48 H 1.775788 1.772053 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308383 0.0733122 0.0659006 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3232563935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.2689571118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.037978 0.000154 -0.004580 Rot= 0.999999 -0.000342 -0.000572 0.001052 Ang= -0.14 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2026 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1348 737. Error on total polarization charges = 0.01045 SCF Done: E(RAPFD) = -1794.26338965 A.U. after 11 cycles NFock= 11 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 -0.000538826 0.001056826 -0.000333707 2 9 -0.001003282 0.000620060 0.000464981 3 9 -0.001783571 0.000518233 0.000797798 4 8 -0.003189030 0.000448052 0.000742357 5 7 -0.000010847 -0.001601951 0.001680872 6 7 -0.000442241 -0.001458825 0.000914927 7 7 -0.001725518 -0.000159244 -0.000708880 8 7 -0.000354131 0.001274889 0.000391045 9 7 -0.000866696 0.000707654 -0.000916939 10 6 -0.002464810 0.000251143 -0.001387567 11 6 0.002970757 0.001896438 0.000233609 12 6 0.001894528 -0.000253212 -0.000432579 13 6 0.000811716 0.000011827 0.000512881 14 6 0.000921705 -0.000086923 0.000378300 15 6 -0.000071304 -0.000346014 0.000326919 16 6 0.000664597 -0.000544887 -0.000838084 17 6 -0.000020328 -0.000336171 -0.000063707 18 6 0.000575989 -0.000034495 -0.000197725 19 6 0.001358653 -0.001242256 0.001664980 20 6 0.000528327 -0.000112562 0.000201294 21 6 0.000639534 -0.000424813 -0.001085370 22 6 0.000459854 -0.000083352 -0.001285912 23 6 0.000072248 0.000146898 -0.000021044 24 6 -0.001290802 0.000457083 0.000931510 25 6 -0.000888197 0.000251664 0.000280678 26 6 0.000277242 -0.000094732 -0.000757855 27 6 -0.000307332 -0.000021579 0.000367537 28 6 0.001711319 -0.000343124 -0.000953383 29 6 0.000124198 -0.000166544 -0.000037759 30 6 0.000060012 -0.000140032 0.000277208 31 6 0.000974144 0.000166674 -0.000393814 32 1 -0.000319958 -0.000046543 -0.000175771 33 1 0.000201620 0.000021717 -0.000502888 34 1 0.001449534 -0.000657585 -0.000991920 35 1 -0.000268348 0.000369416 -0.000082459 36 1 0.000161527 -0.000128959 -0.000127208 37 1 -0.000203648 0.000291742 -0.000177062 38 1 0.000480065 -0.000199164 0.000081399 39 1 0.000075137 -0.000004858 0.000430704 40 1 -0.000347536 0.000384869 -0.000174455 41 1 -0.000010990 0.000220126 0.000219861 42 1 0.000224307 -0.000106252 0.000118715 43 1 -0.000188318 0.000011994 0.000129937 44 1 -0.000447588 0.000358322 -0.000692700 45 1 0.000033561 -0.000494420 0.000873499 46 1 0.000188637 0.000273642 0.000045761 47 1 -0.000184713 -0.000445280 0.000033387 48 1 0.000068803 -0.000205493 0.000238628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189030 RMS 0.000791656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003285709 RMS 0.000620998 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-04 DEPred=-4.27D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 2.74D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00509 0.00636 0.00822 Eigenvalues --- 0.01139 0.01204 0.01297 0.01495 0.01659 Eigenvalues --- 0.01702 0.01723 0.01759 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02083 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02176 0.02182 0.02199 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02276 0.02350 0.02390 Eigenvalues --- 0.02472 0.02525 0.02558 0.04350 0.04550 Eigenvalues --- 0.04966 0.05389 0.05564 0.05596 0.05633 Eigenvalues --- 0.05905 0.06710 0.07478 0.09427 0.12428 Eigenvalues --- 0.15421 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16352 0.16411 Eigenvalues --- 0.17516 0.19005 0.20845 0.21843 0.22042 Eigenvalues --- 0.22344 0.22636 0.23233 0.23497 0.23722 Eigenvalues --- 0.23727 0.24315 0.24618 0.24926 0.24985 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25112 Eigenvalues --- 0.26330 0.27349 0.28649 0.29177 0.29832 Eigenvalues --- 0.30559 0.31507 0.33309 0.34358 0.34442 Eigenvalues --- 0.34460 0.34581 0.34693 0.34801 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35440 Eigenvalues --- 0.35634 0.35866 0.35889 0.35950 0.36117 Eigenvalues --- 0.38206 0.40857 0.41360 0.41751 0.42343 Eigenvalues --- 0.42822 0.43042 0.44671 0.45354 0.46277 Eigenvalues --- 0.46564 0.46741 0.46848 0.46887 0.47541 Eigenvalues --- 0.47748 0.47887 0.48210 0.49578 0.52138 Eigenvalues --- 0.52612 0.53530 0.54317 0.55955 0.59593 Eigenvalues --- 0.63342 0.64098 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.89666034D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39481 0.28219 0.24685 0.07615 Iteration 1 RMS(Cart)= 0.05860567 RMS(Int)= 0.00030814 Iteration 2 RMS(Cart)= 0.00095444 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 0.00006 0.00275 -0.00107 0.00167 3.28046 R2 3.23842 0.00060 0.00128 0.00050 0.00178 3.24020 R3 2.55870 0.00122 0.00200 0.00031 0.00231 2.56101 R4 2.54937 -0.00201 -0.00408 -0.00017 -0.00425 2.54511 R5 2.66027 -0.00135 -0.00385 0.00004 -0.00380 2.65647 R6 1.85309 -0.00089 -0.00353 0.00049 -0.00305 1.85004 R7 2.55132 -0.00148 -0.00001 -0.00136 -0.00137 2.54995 R8 2.53748 0.00174 0.00231 0.00092 0.00323 2.54071 R9 2.73173 -0.00209 -0.00386 -0.00072 -0.00458 2.72715 R10 2.49756 -0.00013 -0.00029 -0.00005 -0.00034 2.49722 R11 2.56752 -0.00032 -0.00035 -0.00021 -0.00056 2.56697 R12 2.50358 -0.00329 -0.00287 -0.00172 -0.00459 2.49899 R13 2.46602 -0.00079 -0.00153 0.00004 -0.00149 2.46453 R14 2.60197 -0.00077 -0.00062 -0.00039 -0.00101 2.60096 R15 2.19966 -0.00144 -0.00066 -0.00026 -0.00092 2.19874 R16 2.04478 -0.00037 -0.00023 -0.00048 -0.00071 2.04407 R17 2.04150 0.00024 0.00036 0.00009 0.00046 2.04196 R18 2.93975 -0.00132 -0.00057 -0.00103 -0.00160 2.93815 R19 2.05892 0.00073 0.00077 0.00070 0.00147 2.06038 R20 2.05995 0.00097 0.00096 0.00039 0.00135 2.06130 R21 2.95675 -0.00155 -0.00188 -0.00034 -0.00222 2.95453 R22 2.87256 -0.00002 0.00096 -0.00101 -0.00005 2.87250 R23 2.89693 0.00017 -0.00017 0.00026 0.00009 2.89702 R24 2.84177 -0.00167 -0.00173 -0.00098 -0.00271 2.83906 R25 2.06428 0.00045 0.00072 0.00019 0.00091 2.06519 R26 2.06468 -0.00000 -0.00021 -0.00006 -0.00027 2.06441 R27 2.06449 0.00040 0.00030 0.00041 0.00070 2.06520 R28 2.06594 -0.00029 -0.00000 -0.00024 -0.00024 2.06570 R29 2.59149 0.00020 0.00011 0.00009 0.00020 2.59169 R30 2.04330 -0.00016 -0.00014 -0.00020 -0.00034 2.04296 R31 2.77184 -0.00010 -0.00010 0.00011 0.00001 2.77184 R32 2.69804 0.00101 0.00096 0.00074 0.00170 2.69974 R33 2.65394 -0.00115 -0.00098 -0.00077 -0.00176 2.65219 R34 2.65401 -0.00152 -0.00104 -0.00108 -0.00212 2.65189 R35 2.61872 0.00033 -0.00020 0.00040 0.00020 2.61892 R36 2.05050 0.00021 0.00041 0.00012 0.00053 2.05103 R37 2.65345 -0.00119 -0.00064 -0.00099 -0.00164 2.65181 R38 2.05034 0.00001 0.00021 -0.00007 0.00014 2.05048 R39 2.65142 -0.00083 -0.00071 -0.00060 -0.00132 2.65010 R40 2.61982 0.00048 -0.00009 0.00050 0.00041 2.62024 R41 2.05083 -0.00010 0.00013 -0.00019 -0.00006 2.05077 R42 2.04955 0.00013 0.00015 0.00002 0.00017 2.04972 R43 2.63673 -0.00057 -0.00012 -0.00060 -0.00072 2.63602 R44 2.63926 0.00013 -0.00021 0.00024 0.00003 2.63929 R45 2.62160 -0.00004 0.00053 -0.00030 0.00023 2.62182 R46 2.04666 -0.00004 -0.00009 0.00005 -0.00004 2.04662 R47 2.62265 -0.00030 0.00042 -0.00039 0.00003 2.62268 R48 2.62991 0.00025 -0.00011 0.00028 0.00018 2.63009 R49 2.04992 -0.00011 0.00000 -0.00014 -0.00014 2.04978 R50 2.62084 -0.00033 -0.00031 -0.00016 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-0.00008 -0.00010 D98 -3.13044 -0.00006 -0.00146 -0.00042 -0.00188 -3.13232 D99 3.13628 0.00003 0.00061 0.00045 0.00106 3.13734 D100 0.00585 -0.00003 -0.00077 0.00004 -0.00073 0.00511 D101 -3.10504 0.00004 0.00137 0.00162 0.00299 -3.10206 D102 0.03476 -0.00001 -0.00168 0.00157 -0.00011 0.03465 D103 0.00586 -0.00016 -0.00203 -0.00247 -0.00450 0.00136 D104 -3.13751 -0.00021 -0.00508 -0.00252 -0.00760 3.13807 D105 -0.02578 0.00001 -0.00279 0.00117 -0.00162 -0.02740 D106 3.10398 -0.00006 -0.00208 -0.00140 -0.00348 3.10050 D107 -3.13604 0.00024 0.00070 0.00539 0.00609 -3.12995 D108 -0.00629 0.00017 0.00141 0.00283 0.00424 -0.00205 D109 3.13661 0.00008 0.00134 0.00105 0.00239 3.13900 D110 -0.00180 0.00005 0.00145 0.00046 0.00191 0.00011 D111 -0.00319 0.00013 0.00442 0.00110 0.00552 0.00234 D112 3.14159 0.00010 0.00452 0.00051 0.00503 -3.13656 D113 -3.14063 0.00004 -0.00000 0.00076 0.00076 -3.13987 D114 0.00250 -0.00005 -0.00086 -0.00067 -0.00153 0.00097 D115 -0.00224 0.00007 -0.00010 0.00136 0.00125 -0.00098 D116 3.14089 -0.00002 -0.00096 -0.00008 -0.00104 3.13985 D117 0.00194 -0.00007 -0.00056 -0.00105 -0.00161 0.00033 D118 -3.14075 -0.00009 -0.00003 -0.00195 -0.00199 3.14045 D119 -3.14120 0.00002 0.00031 0.00040 0.00071 -3.14049 D120 -0.00071 0.00000 0.00084 -0.00051 0.00033 -0.00038 D121 3.13232 -0.00012 0.00060 -0.00359 -0.00299 3.12932 D122 0.00239 -0.00006 -0.00011 -0.00107 -0.00118 0.00121 D123 -0.00819 -0.00010 0.00008 -0.00271 -0.00263 -0.01082 D124 -3.13812 -0.00004 -0.00063 -0.00018 -0.00082 -3.13894 Item Value Threshold Converged? Maximum Force 0.003286 0.000002 NO RMS Force 0.000621 0.000001 NO Maximum Displacement 0.259467 0.000006 NO RMS Displacement 0.058791 0.000004 NO Predicted change in Energy=-2.472321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003045 7.953028 6.694931 2 9 0 -2.008938 10.814891 2.836485 3 9 0 2.446861 9.474502 0.040505 4 8 0 1.049829 8.390432 4.496776 5 7 0 1.091938 11.150556 5.098067 6 7 0 2.110346 10.863302 5.935407 7 7 0 2.725875 12.459956 4.454253 8 7 0 -0.527513 7.363506 6.477775 9 7 0 3.824799 4.303684 11.927201 10 6 0 3.062431 11.675465 5.510899 11 6 0 1.476925 12.093567 4.220480 12 6 0 -0.139960 10.400273 5.144603 13 6 0 -0.084844 9.165769 4.201010 14 6 0 -1.389676 8.321456 4.371262 15 6 0 -1.386994 7.104329 3.439167 16 6 0 -1.519621 7.867156 5.797386 17 6 0 -2.209520 7.266713 8.051130 18 6 0 -0.890756 7.025875 7.761694 19 6 0 3.021681 4.767195 11.224393 20 6 0 0.110918 6.450181 8.665420 21 6 0 -0.098458 6.411154 10.052643 22 6 0 0.850886 5.856550 10.896328 23 6 0 2.037849 5.335875 10.358545 24 6 0 2.263097 5.376190 8.974965 25 6 0 1.303973 5.929981 8.140714 26 6 0 0.058385 9.646987 2.766260 27 6 0 1.193674 9.321305 2.024067 28 6 0 1.338457 9.803514 0.731233 29 6 0 0.385305 10.612760 0.128917 30 6 0 -0.752601 10.944084 0.858609 31 6 0 -0.895378 10.460324 2.150257 32 1 0 4.033209 11.706844 5.986953 33 1 0 0.822588 12.481309 3.452950 34 1 0 0.854741 7.940238 5.343952 35 1 0 -2.244129 8.959143 4.131281 36 1 0 -2.751063 7.061903 8.964111 37 1 0 -1.002135 6.832989 10.480924 38 1 0 0.684844 5.831735 11.968330 39 1 0 3.182153 4.971830 8.563221 40 1 0 1.469204 5.955953 7.069021 41 1 0 1.960043 8.695563 2.464593 42 1 0 0.532502 10.973040 -0.883556 43 1 0 -1.529793 11.573955 0.438894 44 1 0 -0.968298 11.057327 4.878315 45 1 0 -0.271721 10.072559 6.176626 46 1 0 -0.511541 6.481403 3.636572 47 1 0 -2.286890 6.503471 3.592431 48 1 0 -1.358995 7.423192 2.393959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905722 0.000000 3 F 8.734858 5.428471 0.000000 4 O 4.631306 4.241535 4.794294 0.000000 5 N 5.435352 3.852643 5.497627 2.825174 0.000000 6 N 5.932397 5.155013 6.065631 3.051137 1.349373 7 N 7.625848 5.267055 5.335912 4.401359 2.190610 8 N 2.554007 5.231220 7.398759 2.732570 4.343727 9 N 9.344187 12.612273 13.035705 8.922622 10.049142 10 C 7.214462 5.797574 5.928607 3.983774 2.080577 11 C 6.583092 3.962537 5.027173 3.737908 1.344486 12 C 4.073055 2.998732 5.796595 2.423786 1.443144 13 C 4.025702 2.878136 4.880025 1.405742 2.475663 14 C 2.852742 2.992698 5.899490 2.443705 3.832814 15 C 3.732548 3.810290 5.645092 2.951390 5.026829 16 C 1.735945 4.206602 7.173438 2.927026 4.253235 17 C 1.714639 6.310492 9.525037 4.951721 5.891048 18 C 2.541528 6.313846 8.760834 4.035787 5.295185 19 C 8.183085 11.499511 12.147777 7.891570 9.055555 20 C 3.979716 7.584258 9.433573 4.692944 5.981801 21 C 4.699813 8.666936 10.775233 6.008641 6.958937 22 C 6.074516 9.885586 11.553597 6.885812 7.855218 23 C 6.758859 10.147782 11.124633 6.683325 7.897968 24 C 6.290541 9.247199 9.831303 5.532798 7.053032 25 C 4.973270 7.935526 8.915335 4.404168 6.046244 26 C 5.260828 2.375449 3.628265 2.357239 2.960790 27 C 6.426632 3.625955 2.351268 2.646036 3.578546 28 C 7.605171 4.081669 1.346816 4.032296 4.576519 29 C 7.852874 3.619970 2.356578 4.945556 5.047871 30 C 6.933510 2.346715 3.614626 4.796473 4.627955 31 C 5.602040 1.355228 4.073507 3.684350 3.621523 32 H 8.006325 6.872305 6.546762 4.703166 3.122603 33 H 6.756570 3.342832 4.829486 4.228059 2.133041 34 H 4.087520 4.769872 5.745900 0.979001 3.228447 35 H 2.856663 2.274997 6.245432 3.362614 4.106862 36 H 2.450873 7.223813 10.605178 6.014055 6.814107 37 H 4.426271 8.677940 11.308205 6.515076 7.211219 38 H 6.775630 10.746111 12.595533 7.905964 8.698052 39 H 7.115809 9.689391 9.667026 5.724476 7.385997 40 H 4.912155 7.322643 7.920608 3.566372 5.568742 41 H 6.563487 4.514717 2.592284 2.247524 3.703483 42 H 8.891234 4.508064 2.600822 5.990448 6.010349 43 H 7.376963 2.560118 4.514443 5.766773 5.362894 44 H 4.132428 2.304513 6.129686 3.366116 2.074019 45 H 3.495880 3.837385 6.737978 2.719916 2.045712 46 H 4.210325 4.654187 5.535565 2.611938 5.148603 47 H 3.498514 4.386006 6.622054 3.938548 5.939598 48 H 4.634866 3.481648 4.922515 3.340633 5.216562 6 7 8 9 10 6 N 0.000000 7 N 2.263183 0.000000 8 N 4.415997 6.375968 0.000000 9 N 9.048178 11.116535 7.615864 0.000000 10 C 1.321470 1.358381 5.693464 9.802718 0.000000 11 C 2.203576 1.322409 5.611295 11.206620 2.086581 12 C 2.429741 3.596093 3.339086 9.944413 3.466352 13 C 3.272401 4.337734 2.937306 9.930721 4.233170 14 C 4.599748 5.837107 2.469492 10.021251 5.689412 15 C 5.708982 6.828530 3.168441 10.346648 6.707066 16 C 4.708779 6.397035 1.304175 8.878952 5.964939 17 C 6.006078 8.016571 2.305204 7.759928 7.326891 18 C 5.202670 7.317678 1.376368 6.855525 6.504802 19 C 8.121971 10.251871 6.470548 1.163521 8.964924 20 C 5.561144 7.790335 2.455107 5.388838 6.779825 21 C 6.453841 8.712453 3.724345 4.831909 7.637514 22 C 7.159926 9.413867 4.867702 3.509736 8.231254 23 C 7.079679 9.278285 5.074716 2.592160 8.046107 24 C 6.274603 8.416101 4.239444 3.507831 7.233226 25 C 5.463631 7.632324 2.859144 4.830827 6.558863 26 C 3.966543 4.228193 4.396920 11.254315 4.546654 27 C 4.303095 4.254947 5.160521 11.409268 4.603513 28 C 5.366786 4.779381 6.515997 12.719266 5.414933 29 C 6.062496 5.253468 7.190193 13.814270 6.104267 30 C 5.828969 5.227459 6.666800 13.695300 6.060792 31 C 4.850168 4.735018 5.334137 12.480902 5.332424 32 H 2.100386 2.150691 6.317094 9.494038 1.081675 33 H 3.230923 2.150712 6.096249 12.153179 3.146655 34 H 3.235841 4.971978 1.878509 8.086095 4.342084 35 H 5.083517 6.087769 3.316453 10.921610 6.118932 36 H 6.874371 8.914855 3.349181 7.722023 8.185740 37 H 6.825883 9.048844 4.065946 5.638120 8.041854 38 H 7.984039 10.225481 5.827721 3.492270 9.027763 39 H 6.539389 8.553586 4.881682 3.489380 7.366798 40 H 5.077225 7.121677 2.513494 5.646303 6.138316 41 H 4.094904 4.326188 4.905909 10.597494 4.401711 42 H 6.999993 5.959363 8.266896 14.813340 6.912525 43 H 6.630784 5.917670 7.429706 14.611971 6.842811 44 H 3.260849 3.974180 4.049306 10.875305 4.126625 45 H 2.521449 4.201406 2.737716 9.117593 3.758866 46 H 5.599998 6.847814 2.975029 9.606291 6.577588 47 H 6.620676 7.832641 3.487159 10.566939 7.684093 48 H 6.034280 6.804408 4.168030 11.290959 6.880854 11 12 13 14 15 11 C 0.000000 12 C 2.517055 0.000000 13 C 3.318359 1.554801 0.000000 14 C 4.740143 2.545845 1.563469 0.000000 15 C 5.805599 3.914952 2.554512 1.533038 0.000000 16 C 5.415577 2.957410 2.508665 1.502367 2.482075 17 C 7.180688 4.748702 4.789999 3.914851 4.687550 18 C 6.620242 4.335830 4.231680 3.663671 4.351627 19 C 10.252648 8.870816 8.850190 8.891471 9.247073 20 C 7.312406 5.297388 5.229121 4.918663 5.475890 21 C 8.293719 6.324844 6.467589 6.131443 6.773396 22 C 9.157470 7.396590 7.526873 7.326144 7.885070 23 C 9.146413 7.587896 7.555737 7.517259 7.920528 24 C 8.267185 6.759273 6.531799 6.573540 6.852349 25 C 7.306705 5.571816 5.283977 5.213796 5.543009 26 C 3.180058 2.502658 1.520063 2.535733 3.001172 27 C 3.548226 3.560969 2.529403 3.630801 3.684743 28 C 4.175926 4.692512 3.804189 4.784246 4.695379 29 C 4.486125 5.047589 4.347040 5.137910 5.138860 30 C 4.194554 4.363578 3.844470 4.429759 4.669630 31 C 3.546989 3.088749 2.557034 3.122811 3.628453 32 H 3.131224 4.453316 5.158005 6.593860 7.553341 33 H 1.080557 2.849369 3.517930 4.800186 5.813292 34 H 4.347350 2.661004 1.921215 2.475654 3.058157 35 H 4.866088 2.744304 2.170268 1.092852 2.157321 36 H 8.105280 5.705367 5.849967 4.953193 5.691002 37 H 8.544740 6.476510 6.761702 6.300293 7.057484 38 H 9.993353 8.253187 8.487607 8.259407 8.868971 39 H 8.513891 7.224360 6.876866 7.049407 7.188921 40 H 6.766428 5.103408 4.576404 4.587668 4.759462 41 H 3.855253 3.807691 2.723565 3.872462 3.832033 42 H 5.310245 6.092534 5.431405 6.191832 6.110428 43 H 4.859089 5.045083 4.694758 5.105085 5.385126 44 H 2.735993 1.090309 2.194817 2.814188 4.227606 45 H 3.311910 1.090793 2.181800 2.752367 4.189022 46 H 5.982586 4.215421 2.776056 2.167184 1.092440 47 H 6.768303 4.712071 3.508163 2.171783 1.092856 48 H 5.761166 4.232624 2.815221 2.171991 1.093122 16 17 18 19 20 16 C 0.000000 17 C 2.432253 0.000000 18 C 2.227495 1.371465 0.000000 19 C 7.725645 6.609286 5.692019 0.000000 20 C 3.590556 2.535451 1.466797 4.225320 0.000000 21 C 4.716658 3.032264 2.500813 3.716297 1.403478 22 C 5.971688 4.410193 3.771812 2.450851 2.424232 23 C 6.314044 5.205040 4.263386 1.428641 2.796679 24 C 5.532710 4.942859 3.760355 2.450765 2.425108 25 C 4.149280 3.760255 2.482232 3.716405 1.403320 26 C 3.853003 6.224062 5.720617 10.204583 6.709875 27 C 4.869749 7.220012 6.521826 10.427249 7.315961 28 C 6.130579 8.520821 7.881120 11.760278 8.700748 29 C 6.580169 8.982795 8.529558 12.815252 9.501276 30 C 5.869184 8.208412 7.938768 12.643126 9.049151 31 C 4.518379 6.837135 6.579034 11.405920 7.716296 32 H 6.753744 7.933931 7.021866 8.752868 7.084565 33 H 5.680910 7.584785 7.159790 11.168657 8.003177 34 H 2.418375 4.143928 3.119021 7.024486 3.715601 35 H 2.119730 4.269746 4.330017 9.778211 5.692061 36 H 3.491852 1.081088 2.215367 6.610532 2.941829 37 H 4.824191 2.747689 2.728336 4.583814 2.163673 38 H 6.861717 5.077496 4.648040 2.673480 3.408971 39 H 6.175714 5.882081 4.631429 2.673848 3.410052 40 H 3.768664 4.026865 2.682152 4.592434 2.153531 41 H 4.888951 7.115917 6.242932 9.658843 6.849180 42 H 7.648053 10.054062 9.609690 13.831521 10.574353 43 H 6.515666 8.772713 8.643888 13.541598 9.829584 44 H 3.365389 5.096679 4.957065 9.785622 6.060748 45 H 2.562202 3.891221 3.489689 8.029529 4.411591 46 H 2.757836 4.794598 4.178145 8.543839 5.067321 47 H 2.703732 4.524215 4.427738 9.457401 5.611377 48 H 3.436018 5.722889 5.402749 10.208879 6.514493 21 22 23 24 25 21 C 0.000000 22 C 1.385873 0.000000 23 C 2.411142 1.403280 0.000000 24 C 2.794545 2.432431 1.402374 0.000000 25 C 2.419465 2.793580 2.410458 1.386570 0.000000 26 C 7.974121 9.005192 8.952472 7.851655 6.652247 27 C 8.636934 9.530953 9.276843 8.063659 6.994757 28 C 10.023049 10.915375 10.636450 9.402940 8.360972 29 C 10.787394 11.780299 11.628486 10.449897 9.325302 30 C 10.271593 11.367057 11.379253 10.294228 9.077433 31 C 8.915075 10.036829 10.111369 9.077501 7.826029 32 H 7.851423 8.273759 7.980071 7.220713 6.742370 33 H 9.013937 9.964544 10.011061 9.113202 8.070116 34 H 5.041672 5.930485 5.773091 4.662838 3.473445 35 H 6.794019 8.060464 8.381063 7.524222 6.151456 36 H 2.940186 4.261500 5.278001 5.289948 4.289820 37 H 1.085358 2.135341 3.390845 3.879680 3.407365 38 H 2.149220 1.085069 2.160534 3.414475 3.878610 39 H 3.879748 3.414810 2.159896 1.085221 2.150378 40 H 3.400996 3.878206 3.395412 2.144532 1.084667 41 H 8.187458 8.965734 8.579513 7.314030 6.348010 42 H 11.866313 12.847005 12.666039 11.467787 10.366536 43 H 11.005790 12.153777 12.249130 11.209943 9.960056 44 H 7.008368 8.159289 8.473774 7.713610 6.488154 45 H 5.334737 6.427330 6.727461 6.025935 4.847825 46 H 6.429739 7.412875 7.279872 6.117071 4.887480 47 H 6.821445 7.975655 8.114613 7.137564 5.823236 48 H 7.827428 8.923465 8.906743 7.785847 6.507402 26 27 28 29 30 26 C 0.000000 27 C 1.394919 0.000000 28 C 2.409235 1.387410 0.000000 29 C 2.827573 2.431647 1.387863 0.000000 30 C 2.445259 2.789210 2.385298 1.391781 0.000000 31 C 1.396654 2.382735 2.726728 2.397749 1.386638 32 H 5.514989 5.427543 6.205396 6.987189 7.055898 33 H 3.014786 3.487842 3.852849 3.838214 3.402189 34 H 3.192440 3.611629 4.998295 5.878719 5.632491 35 H 2.763690 4.048456 5.010808 5.066289 4.107922 36 H 7.279356 8.296389 9.592752 10.025270 9.206756 37 H 8.280056 9.084697 10.457478 11.107461 10.466724 38 H 9.981318 10.551037 11.936272 12.771829 12.313743 39 H 8.075876 8.101390 9.385330 10.525205 10.512429 40 H 5.841908 6.070673 7.415414 8.427676 8.269648 41 H 2.147677 1.083023 2.149060 3.407466 3.872140 42 H 3.912079 3.408761 2.150558 1.084699 2.165056 43 H 3.413524 3.873561 3.383309 2.165082 1.084862 44 H 2.739328 3.979275 4.908304 4.958494 4.027082 45 H 3.452634 4.467160 5.684836 6.107232 5.410371 46 H 3.332144 3.684152 4.785385 5.493277 5.262196 47 H 4.008062 4.744921 5.676255 6.001900 5.435703 48 H 2.663238 3.202463 3.963185 4.283263 3.888662 31 32 33 34 35 31 C 0.000000 32 H 6.369067 0.000000 33 H 2.955131 4.162818 0.000000 34 H 4.428707 4.970255 4.919173 0.000000 35 H 2.827919 7.099179 4.719167 3.480191 0.000000 36 H 7.837183 8.744444 8.515507 5.184481 5.216585 37 H 9.086747 8.324958 9.199215 5.573371 6.810363 38 H 10.968842 9.028030 10.804976 6.953922 8.931904 39 H 9.374216 7.260982 9.384812 4.959030 8.061346 40 H 7.076358 6.388876 7.488281 2.700150 5.606987 41 H 3.371442 5.076697 4.074620 3.175362 4.530164 42 H 3.392012 7.745793 4.600469 6.934234 6.075694 43 H 2.138088 7.857837 3.929570 6.553587 4.580528 44 H 2.793570 5.163915 2.695675 3.640953 2.566746 45 H 4.092794 4.608610 3.797105 2.551285 3.051807 46 H 4.264772 7.313295 6.149187 2.628702 3.063624 47 H 4.435409 8.529506 6.739648 3.873238 2.514460 48 H 3.081964 7.767570 5.609396 3.724302 2.482115 36 37 38 39 40 36 H 0.000000 37 H 2.326343 0.000000 38 H 4.726955 2.461867 0.000000 39 H 6.303347 4.964853 4.309380 0.000000 40 H 4.756590 4.303230 4.963253 2.476959 0.000000 41 H 8.191893 8.746728 10.007431 7.249345 5.380255 42 H 11.093032 12.192069 13.842948 11.501164 9.449447 43 H 9.722626 11.117443 13.069262 11.480208 9.193177 44 H 5.986267 7.016794 8.961473 8.236386 6.063384 45 H 4.793877 5.436478 7.241784 6.606248 4.557810 46 H 5.808194 6.870913 8.442251 6.339878 3.997643 47 H 5.420540 7.015021 8.912807 7.547524 5.147300 48 H 6.725718 8.116322 9.918599 8.043072 5.657535 41 42 43 44 45 41 H 0.000000 42 H 4.293586 0.000000 43 H 4.956567 2.522506 0.000000 44 H 4.469807 5.954718 4.504514 0.000000 45 H 4.544897 7.162669 6.062880 1.772173 0.000000 46 H 3.519200 6.457275 6.098858 4.763365 4.405201 47 H 4.910573 6.925351 6.018953 4.912208 4.845344 48 H 3.555269 5.188573 4.591327 4.419458 4.744458 46 47 48 46 H 0.000000 47 H 1.776035 0.000000 48 H 1.774608 1.772910 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327587 0.0738350 0.0660875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4136534437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.3592672822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.003151 0.001080 0.003245 Rot= 1.000000 0.000163 -0.000110 -0.000113 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 3.33D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1353 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 562. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26364067 A.U. after 10 cycles NFock= 10 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 0.000017747 -0.000040463 -0.000162926 2 9 -0.000357395 -0.000103355 0.000081526 3 9 -0.000316058 0.000105563 0.000140640 4 8 -0.000715312 -0.000128994 0.000491638 5 7 -0.000349559 -0.000720691 0.000124347 6 7 -0.000030345 0.000134265 -0.000224273 7 7 -0.000316747 -0.000311426 0.000142345 8 7 0.000090691 0.000060641 -0.000273632 9 7 -0.000333159 0.000149838 -0.000146786 10 6 0.000238573 0.000173064 -0.000044327 11 6 0.000122311 0.000404048 0.000186668 12 6 0.000347145 0.000029480 -0.000001511 13 6 0.000050177 0.000060965 0.000255706 14 6 0.000553513 0.000138912 0.000066407 15 6 0.000009421 -0.000009549 0.000077896 16 6 -0.000142027 0.000056503 0.000006562 17 6 0.000046943 0.000115506 0.000131604 18 6 0.000126942 -0.000117359 -0.000124330 19 6 0.000562562 -0.000251114 0.000212596 20 6 0.000114368 -0.000044972 0.000044372 21 6 0.000141287 -0.000097549 -0.000229203 22 6 0.000072124 -0.000007392 -0.000337954 23 6 -0.000109894 0.000027122 0.000102715 24 6 -0.000287220 0.000102306 0.000188639 25 6 -0.000187699 0.000064223 0.000087468 26 6 0.000073713 -0.000058871 -0.000180437 27 6 -0.000060463 -0.000102731 -0.000009140 28 6 0.000214855 -0.000034297 -0.000190913 29 6 0.000115799 -0.000040776 -0.000055942 30 6 0.000005054 -0.000065340 0.000092853 31 6 0.000193976 0.000074809 -0.000119679 32 1 0.000006781 0.000010984 -0.000002337 33 1 0.000037941 -0.000030283 -0.000138637 34 1 0.000067993 0.000144149 -0.000211965 35 1 -0.000091725 0.000252088 -0.000192033 36 1 0.000022787 0.000011845 -0.000012697 37 1 -0.000053883 0.000070938 -0.000035976 38 1 0.000097483 -0.000044233 0.000025855 39 1 0.000025092 -0.000004372 0.000088838 40 1 -0.000053634 0.000055506 -0.000022560 41 1 -0.000026691 0.000074134 0.000041285 42 1 0.000037581 -0.000026424 0.000029567 43 1 -0.000049180 0.000001608 0.000024598 44 1 0.000033016 0.000044904 -0.000141139 45 1 0.000001672 -0.000084080 0.000173366 46 1 0.000030442 0.000060239 0.000006579 47 1 -0.000030474 -0.000092567 0.000014302 48 1 0.000053480 -0.000006803 0.000020027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720691 RMS 0.000178595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853434 RMS 0.000145685 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.51D-04 DEPred=-2.47D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.5227D-01 4.5102D-01 Trust test= 1.02D+00 RLast= 1.50D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00625 0.00750 0.00882 Eigenvalues --- 0.01128 0.01204 0.01310 0.01510 0.01686 Eigenvalues --- 0.01704 0.01713 0.01802 0.01812 0.02016 Eigenvalues --- 0.02049 0.02066 0.02127 0.02134 0.02154 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02200 Eigenvalues --- 0.02204 0.02216 0.02223 0.02231 0.02240 Eigenvalues --- 0.02242 0.02262 0.02279 0.02354 0.02460 Eigenvalues --- 0.02487 0.02519 0.02567 0.04354 0.04560 Eigenvalues --- 0.05016 0.05387 0.05551 0.05608 0.05622 Eigenvalues --- 0.05903 0.06751 0.07503 0.09421 0.12549 Eigenvalues --- 0.15639 0.15919 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16125 0.16534 Eigenvalues --- 0.17259 0.19125 0.21027 0.21924 0.21998 Eigenvalues --- 0.22399 0.22829 0.23301 0.23501 0.23707 Eigenvalues --- 0.23807 0.24193 0.24589 0.24853 0.24978 Eigenvalues --- 0.24988 0.24995 0.25000 0.25000 0.25176 Eigenvalues --- 0.26233 0.27349 0.28976 0.29273 0.29974 Eigenvalues --- 0.30643 0.31987 0.33191 0.34303 0.34439 Eigenvalues --- 0.34458 0.34579 0.34666 0.34858 0.35281 Eigenvalues --- 0.35359 0.35361 0.35390 0.35424 0.35437 Eigenvalues --- 0.35637 0.35871 0.35893 0.35936 0.36109 Eigenvalues --- 0.39080 0.39746 0.40994 0.41574 0.42327 Eigenvalues --- 0.42976 0.43117 0.44366 0.45341 0.45590 Eigenvalues --- 0.46555 0.46684 0.46855 0.46889 0.47476 Eigenvalues --- 0.47758 0.47862 0.48048 0.49370 0.52010 Eigenvalues --- 0.52249 0.53488 0.54251 0.56104 0.59439 Eigenvalues --- 0.63175 0.64298 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.59868764D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40755 0.30400 0.15794 -0.07042 0.20092 Iteration 1 RMS(Cart)= 0.01487262 RMS(Int)= 0.00004940 Iteration 2 RMS(Cart)= 0.00008552 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28046 -0.00016 0.00056 -0.00119 -0.00063 3.27983 R2 3.24020 0.00014 -0.00002 0.00054 0.00052 3.24072 R3 2.56101 0.00031 0.00009 0.00047 0.00056 2.56157 R4 2.54511 -0.00036 -0.00035 -0.00026 -0.00061 2.54450 R5 2.65647 -0.00047 -0.00037 -0.00045 -0.00082 2.65565 R6 1.85004 -0.00026 -0.00027 -0.00000 -0.00027 1.84977 R7 2.54995 -0.00002 0.00036 -0.00080 -0.00044 2.54951 R8 2.54071 0.00014 0.00002 0.00050 0.00053 2.54124 R9 2.72715 -0.00042 -0.00001 -0.00107 -0.00108 2.72607 R10 2.49722 0.00007 -0.00003 0.00009 0.00006 2.49727 R11 2.56697 -0.00020 0.00005 -0.00039 -0.00035 2.56662 R12 2.49899 -0.00023 0.00018 -0.00107 -0.00090 2.49809 R13 2.46453 -0.00014 -0.00002 -0.00016 -0.00019 2.46435 R14 2.60096 -0.00014 0.00016 -0.00051 -0.00035 2.60061 R15 2.19874 -0.00038 0.00003 -0.00034 -0.00031 2.19842 R16 2.04407 0.00001 0.00010 -0.00025 -0.00015 2.04392 R17 2.04196 0.00006 -0.00003 0.00020 0.00017 2.04212 R18 2.93815 -0.00025 0.00073 -0.00173 -0.00100 2.93715 R19 2.06038 0.00004 -0.00020 0.00051 0.00031 2.06070 R20 2.06130 0.00019 -0.00020 0.00075 0.00055 2.06185 R21 2.95453 -0.00085 0.00115 -0.00354 -0.00239 2.95214 R22 2.87250 0.00007 0.00005 -0.00020 -0.00014 2.87236 R23 2.89702 -0.00004 -0.00011 0.00010 -0.00001 2.89701 R24 2.83906 -0.00048 0.00100 -0.00235 -0.00136 2.83770 R25 2.06519 0.00026 0.00006 0.00056 0.00063 2.06582 R26 2.06441 -0.00001 -0.00004 -0.00000 -0.00004 2.06437 R27 2.06520 0.00008 -0.00011 0.00041 0.00030 2.06550 R28 2.06570 -0.00002 0.00011 -0.00023 -0.00012 2.06558 R29 2.59169 0.00009 -0.00016 0.00032 0.00016 2.59185 R30 2.04296 -0.00002 0.00003 -0.00015 -0.00011 2.04285 R31 2.77184 -0.00003 0.00003 -0.00006 -0.00003 2.77181 R32 2.69974 0.00024 -0.00017 0.00084 0.00067 2.70041 R33 2.65219 -0.00027 0.00018 -0.00086 -0.00069 2.65150 R34 2.65189 -0.00032 0.00031 -0.00118 -0.00087 2.65102 R35 2.61892 0.00004 -0.00015 0.00033 0.00018 2.61910 R36 2.05103 0.00006 -0.00000 0.00017 0.00017 2.05119 R37 2.65181 -0.00025 0.00026 -0.00099 -0.00072 2.65109 R38 2.05048 0.00001 0.00004 -0.00003 0.00001 2.05049 R39 2.65010 -0.00019 0.00012 -0.00063 -0.00051 2.64959 R40 2.62024 0.00007 -0.00018 0.00044 0.00026 2.62050 R41 2.05077 -0.00001 0.00007 -0.00015 -0.00008 2.05069 R42 2.04972 0.00002 -0.00003 0.00007 0.00004 2.04977 R43 2.63602 -0.00009 0.00012 -0.00045 -0.00033 2.63568 R44 2.63929 0.00002 -0.00018 0.00028 0.00009 2.63939 R45 2.62182 0.00003 0.00014 -0.00018 -0.00004 2.62178 R46 2.04662 -0.00005 0.00000 -0.00008 -0.00008 2.04654 R47 2.62268 -0.00010 0.00023 -0.00048 -0.00026 2.62242 R48 2.63009 0.00009 -0.00009 0.00031 0.00022 2.63031 R49 2.04978 -0.00003 0.00005 -0.00016 -0.00011 2.04968 R50 2.62037 -0.00008 0.00003 -0.00021 -0.00018 2.62018 R51 2.05009 0.00003 -0.00001 0.00008 0.00008 2.05017 A1 1.56447 -0.00016 0.00043 -0.00102 -0.00059 1.56388 A2 1.84923 0.00001 -0.00128 0.00279 0.00152 1.85075 A3 1.91585 -0.00015 -0.00075 0.00111 0.00037 1.91622 A4 2.11013 0.00024 -0.00026 0.00056 0.00031 2.11044 A5 2.25251 -0.00008 0.00087 -0.00131 -0.00044 2.25208 A6 1.78604 0.00013 0.00125 -0.00225 -0.00100 1.78504 A7 1.78391 0.00020 0.00090 -0.00143 -0.00053 1.78338 A8 1.96127 -0.00005 0.00036 -0.00039 -0.00003 1.96124 A9 2.01121 -0.00017 -0.00131 0.00237 0.00106 2.01227 A10 2.12123 0.00010 0.00072 -0.00124 -0.00052 2.12072 A11 2.15071 0.00007 0.00059 -0.00113 -0.00054 2.15018 A12 1.92770 -0.00001 -0.00009 0.00019 0.00010 1.92781 A13 2.14352 0.00006 -0.00036 0.00099 0.00063 2.14416 A14 2.21188 -0.00005 0.00043 -0.00115 -0.00071 2.21117 A15 1.94224 0.00005 -0.00044 0.00106 0.00062 1.94286 A16 1.90428 -0.00005 0.00079 -0.00134 -0.00056 1.90372 A17 1.86483 0.00000 -0.00036 -0.00004 -0.00040 1.86443 A18 1.93606 -0.00001 0.00005 -0.00020 -0.00015 1.93591 A19 1.91764 -0.00005 0.00032 -0.00090 -0.00058 1.91706 A20 1.89690 0.00006 -0.00037 0.00144 0.00107 1.89797 A21 1.91649 -0.00017 0.00048 -0.00139 -0.00091 1.91558 A22 1.93145 -0.00014 0.00150 -0.00294 -0.00144 1.93001 A23 1.87249 0.00024 -0.00052 0.00184 0.00132 1.87382 A24 1.91039 0.00008 0.00059 -0.00081 -0.00021 1.91018 A25 1.90161 0.00023 -0.00035 0.00248 0.00213 1.90373 A26 1.93091 -0.00024 -0.00175 0.00092 -0.00082 1.93009 A27 1.94022 0.00022 -0.00061 0.00073 0.00011 1.94033 A28 1.91649 -0.00044 0.00301 -0.00607 -0.00306 1.91343 A29 1.88967 0.00000 -0.00118 0.00139 0.00022 1.88989 A30 1.91476 -0.00000 0.00067 -0.00195 -0.00128 1.91348 A31 1.90829 -0.00004 -0.00101 0.00264 0.00163 1.90992 A32 1.89364 0.00027 -0.00094 0.00343 0.00249 1.89613 A33 1.92223 -0.00010 -0.00012 -0.00067 -0.00079 1.92145 A34 1.92815 0.00008 0.00000 0.00081 0.00082 1.92897 A35 1.92816 0.00000 -0.00016 0.00018 0.00003 1.92819 A36 1.89761 0.00001 0.00023 -0.00027 -0.00004 1.89757 A37 1.89503 0.00000 0.00001 -0.00045 -0.00044 1.89459 A38 1.89185 0.00001 0.00004 0.00038 0.00042 1.89227 A39 1.98169 0.00022 -0.00068 0.00135 0.00068 1.98236 A40 2.15286 0.00051 -0.00113 0.00276 0.00163 2.15449 A41 2.14862 -0.00074 0.00177 -0.00408 -0.00230 2.14632 A42 1.92663 0.00003 -0.00031 0.00070 0.00040 1.92704 A43 2.10827 -0.00001 0.00035 -0.00050 -0.00015 2.10812 A44 2.24802 -0.00003 -0.00010 -0.00018 -0.00028 2.24774 A45 1.99058 -0.00004 0.00019 -0.00062 -0.00043 1.99015 A46 2.08379 0.00004 -0.00000 0.00023 0.00023 2.08402 A47 2.20875 0.00001 -0.00019 0.00039 0.00021 2.20896 A48 2.11533 0.00003 -0.00013 0.00035 0.00023 2.11556 A49 2.08943 0.00005 -0.00001 0.00026 0.00024 2.08968 A50 2.07841 -0.00008 0.00014 -0.00061 -0.00047 2.07794 A51 2.10675 0.00006 -0.00011 0.00042 0.00030 2.10705 A52 2.09836 -0.00010 0.00013 -0.00078 -0.00065 2.09772 A53 2.07792 0.00004 -0.00002 0.00035 0.00033 2.07825 A54 2.08817 0.00011 -0.00008 0.00060 0.00052 2.08870 A55 2.10107 0.00006 -0.00007 0.00063 0.00056 2.10163 A56 2.09390 -0.00017 0.00015 -0.00123 -0.00108 2.09281 A57 2.09200 0.00014 -0.00009 0.00067 0.00058 2.09258 A58 2.09298 0.00010 -0.00014 0.00070 0.00056 2.09354 A59 2.09820 -0.00024 0.00022 -0.00137 -0.00114 2.09706 A60 2.08746 0.00016 -0.00016 0.00100 0.00085 2.08830 A61 2.09398 -0.00017 0.00017 -0.00125 -0.00109 2.09289 A62 2.10174 0.00001 -0.00001 0.00025 0.00024 2.10198 A63 2.10734 -0.00001 -0.00002 -0.00005 -0.00007 2.10728 A64 2.08296 -0.00007 0.00014 -0.00069 -0.00055 2.08241 A65 2.09285 0.00008 -0.00012 0.00074 0.00062 2.09347 A66 2.10016 0.00010 0.00052 -0.00068 -0.00016 2.10000 A67 2.13686 -0.00015 -0.00045 0.00032 -0.00013 2.13673 A68 2.04551 0.00005 0.00001 0.00035 0.00036 2.04586 A69 2.09391 -0.00003 0.00005 -0.00025 -0.00019 2.09372 A70 2.08793 -0.00003 -0.00015 -0.00005 -0.00019 2.08773 A71 2.10133 0.00006 0.00008 0.00030 0.00038 2.10171 A72 2.07017 0.00006 0.00018 0.00001 0.00019 2.07036 A73 2.07724 -0.00007 0.00009 -0.00039 -0.00030 2.07694 A74 2.13577 0.00002 -0.00027 0.00038 0.00011 2.13588 A75 2.06323 -0.00001 0.00022 -0.00026 -0.00004 2.06319 A76 2.10083 -0.00004 -0.00025 -0.00001 -0.00025 2.10058 A77 2.11912 0.00005 0.00003 0.00026 0.00030 2.11941 A78 2.08232 0.00001 -0.00012 0.00020 0.00007 2.08239 A79 2.11893 0.00004 0.00010 0.00017 0.00027 2.11920 A80 2.08194 -0.00005 0.00002 -0.00037 -0.00034 2.08159 A81 2.08305 0.00002 -0.00028 0.00059 0.00031 2.08337 A82 2.05443 0.00003 0.00019 -0.00016 0.00003 2.05446 A83 2.14563 -0.00004 0.00011 -0.00041 -0.00030 2.14532 A84 3.14418 -0.00023 -0.00368 -0.00476 -0.00844 3.13575 A85 3.14130 0.00005 0.00278 -0.00144 0.00134 3.14264 D1 -0.00030 0.00006 0.00412 -0.00365 0.00047 0.00017 D2 3.13569 0.00008 0.00053 0.00148 0.00201 3.13770 D3 0.00913 -0.00008 -0.00351 0.00221 -0.00130 0.00783 D4 -3.11001 -0.00002 -0.00137 0.00151 0.00013 -3.10988 D5 1.27898 -0.00016 -0.00686 0.00537 -0.00149 1.27749 D6 -0.83193 -0.00006 -0.00889 0.00919 0.00030 -0.83163 D7 -2.93999 0.00016 -0.00732 0.00864 0.00132 -2.93867 D8 0.00965 -0.00002 -0.00036 0.00009 -0.00027 0.00938 D9 3.05631 0.00002 -0.00150 0.00365 0.00213 3.05844 D10 -0.01162 0.00003 0.00019 0.00044 0.00063 -0.01099 D11 -3.14077 -0.00005 0.00018 -0.00199 -0.00181 3.14060 D12 -3.04827 -0.00003 0.00157 -0.00365 -0.00209 -3.05036 D13 0.10576 -0.00011 0.00155 -0.00608 -0.00453 0.10123 D14 -1.56381 0.00003 -0.00278 0.00581 0.00303 -1.56078 D15 2.57739 0.00005 -0.00309 0.00628 0.00319 2.58058 D16 0.52957 -0.00001 -0.00286 0.00530 0.00243 0.53201 D17 1.46264 0.00008 -0.00429 0.01030 0.00601 1.46865 D18 -0.67934 0.00009 -0.00460 0.01077 0.00617 -0.67317 D19 -2.72716 0.00004 -0.00437 0.00979 0.00541 -2.72175 D20 -0.00493 -0.00001 0.00044 -0.00061 -0.00017 -0.00510 D21 3.12869 0.00001 -0.00021 0.00061 0.00040 3.12909 D22 -0.00170 0.00002 -0.00033 0.00087 0.00054 -0.00116 D23 -3.13516 0.00001 0.00033 -0.00037 -0.00005 -3.13521 D24 0.00788 -0.00003 0.00008 -0.00076 -0.00068 0.00720 D25 3.13643 0.00005 0.00008 0.00181 0.00189 3.13832 D26 -0.00871 -0.00003 -0.00352 0.00404 0.00052 -0.00820 D27 3.13847 -0.00005 0.00006 -0.00110 -0.00104 3.13743 D28 0.01618 -0.00004 0.00074 -0.00232 -0.00158 0.01460 D29 -3.13684 -0.00002 0.00136 -0.00252 -0.00116 -3.13800 D30 0.93799 0.00018 -0.00483 0.00056 -0.00427 0.93372 D31 3.06153 -0.00004 -0.00228 -0.00449 -0.00677 3.05477 D32 -1.10813 -0.00014 -0.00427 -0.00231 -0.00659 -1.11471 D33 3.06159 0.00015 -0.00409 -0.00056 -0.00465 3.05693 D34 -1.09805 -0.00007 -0.00154 -0.00561 -0.00715 -1.10521 D35 1.01547 -0.00018 -0.00354 -0.00343 -0.00697 1.00850 D36 -1.12382 0.00019 -0.00432 0.00053 -0.00379 -1.12761 D37 0.99972 -0.00003 -0.00177 -0.00452 -0.00629 0.99344 D38 3.11325 -0.00014 -0.00376 -0.00235 -0.00611 3.10714 D39 -1.04385 -0.00005 -0.00201 0.00149 -0.00052 -1.04437 D40 1.07826 -0.00021 0.00047 -0.00459 -0.00412 1.07414 D41 -3.14027 -0.00014 0.00036 -0.00310 -0.00274 3.14017 D42 3.12482 0.00019 -0.00396 0.00563 0.00167 3.12649 D43 -1.03625 0.00003 -0.00148 -0.00045 -0.00193 -1.03818 D44 1.02840 0.00010 -0.00159 0.00104 -0.00055 1.02785 D45 1.02913 0.00001 -0.00280 0.00249 -0.00031 1.02882 D46 -3.13194 -0.00015 -0.00033 -0.00359 -0.00392 -3.13585 D47 -1.06729 -0.00008 -0.00044 -0.00209 -0.00253 -1.06982 D48 -0.02836 -0.00017 -0.00970 -0.00466 -0.01436 -0.04272 D49 -3.12972 -0.00024 -0.01227 -0.00406 -0.01633 3.13714 D50 2.04549 -0.00010 -0.00961 -0.00392 -0.01353 2.03195 D51 -1.05587 -0.00018 -0.01218 -0.00332 -0.01550 -1.07137 D52 -2.13676 -0.00000 -0.01018 -0.00276 -0.01295 -2.14971 D53 1.04506 -0.00008 -0.01275 -0.00216 -0.01491 1.03015 D54 1.01023 -0.00020 0.00259 -0.00738 -0.00479 1.00543 D55 3.10681 -0.00021 0.00280 -0.00763 -0.00483 3.10198 D56 -1.08315 -0.00014 0.00275 -0.00651 -0.00376 -1.08691 D57 -1.11290 0.00021 -0.00125 0.00110 -0.00015 -1.11305 D58 0.98368 0.00021 -0.00104 0.00085 -0.00019 0.98350 D59 3.07691 0.00027 -0.00109 0.00197 0.00088 3.07779 D60 3.09558 -0.00009 0.00010 -0.00350 -0.00340 3.09218 D61 -1.09103 -0.00009 0.00031 -0.00375 -0.00344 -1.09446 D62 1.00220 -0.00003 0.00026 -0.00263 -0.00237 0.99983 D63 2.35755 -0.00007 -0.00155 -0.00235 -0.00391 2.35365 D64 -0.79018 -0.00004 -0.00549 0.00328 -0.00221 -0.79238 D65 -1.78835 -0.00009 0.00009 -0.00669 -0.00659 -1.79495 D66 1.34711 -0.00006 -0.00384 -0.00105 -0.00489 1.34221 D67 0.29536 0.00002 -0.00130 -0.00257 -0.00387 0.29149 D68 -2.85236 0.00005 -0.00524 0.00306 -0.00218 -2.85454 D69 -0.01606 0.00008 0.00237 -0.00048 0.00189 -0.01417 D70 3.13792 0.00006 0.00170 -0.00026 0.00144 3.13936 D71 3.10079 0.00001 0.00002 0.00029 0.00031 3.10110 D72 -0.02842 -0.00001 -0.00065 0.00051 -0.00014 -0.02856 D73 2.85083 -0.00001 -0.00123 0.00145 0.00022 2.85105 D74 -0.28811 -0.00001 -0.00131 0.00115 -0.00015 -0.28826 D75 -0.30375 0.00002 -0.00053 0.00122 0.00069 -0.30306 D76 2.84049 0.00001 -0.00060 0.00092 0.00032 2.84081 D77 3.13386 -0.00001 -0.00017 -0.00037 -0.00054 3.13332 D78 -0.02696 -0.00002 -0.00019 -0.00100 -0.00120 -0.02816 D79 -0.01037 -0.00001 -0.00010 -0.00007 -0.00017 -0.01054 D80 3.11199 -0.00002 -0.00012 -0.00070 -0.00083 3.11117 D81 -3.13725 0.00001 0.00013 0.00046 0.00059 -3.13667 D82 -0.00497 0.00002 -0.00008 0.00106 0.00098 -0.00400 D83 0.00693 0.00001 0.00006 0.00017 0.00022 0.00716 D84 3.13921 0.00001 -0.00015 0.00077 0.00061 3.13983 D85 0.00690 0.00000 0.00007 -0.00016 -0.00008 0.00681 D86 3.13849 -0.00000 0.00006 -0.00036 -0.00029 3.13820 D87 -3.11569 0.00001 0.00010 0.00048 0.00058 -3.11511 D88 0.01590 0.00001 0.00009 0.00028 0.00037 0.01627 D89 3.13787 0.00000 0.00011 -0.00001 0.00010 3.13797 D90 0.00009 0.00001 -0.00002 0.00030 0.00028 0.00037 D91 0.00624 0.00001 0.00013 0.00018 0.00030 0.00654 D92 -3.13154 0.00001 -0.00001 0.00049 0.00048 -3.13106 D93 -3.14125 -0.00000 -0.00015 0.00011 -0.00005 -3.14130 D94 0.00448 -0.00001 -0.00006 -0.00035 -0.00041 0.00407 D95 -0.00347 -0.00001 -0.00002 -0.00021 -0.00023 -0.00370 D96 -3.14093 -0.00001 0.00007 -0.00066 -0.00059 -3.14152 D97 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D98 -3.13232 -0.00001 0.00020 -0.00062 -0.00042 -3.13274 D99 3.13734 0.00000 -0.00009 0.00042 0.00034 3.13767 D100 0.00511 -0.00000 0.00012 -0.00017 -0.00005 0.00506 D101 -3.10206 -0.00002 -0.00059 -0.00022 -0.00081 -3.10286 D102 0.03465 -0.00006 -0.00145 -0.00085 -0.00230 0.03235 D103 0.00136 0.00004 0.00183 -0.00079 0.00105 0.00241 D104 3.13807 0.00000 0.00098 -0.00142 -0.00045 3.13762 D105 -0.02740 -0.00010 -0.00129 -0.00104 -0.00232 -0.02972 D106 3.10050 0.00005 0.00057 0.00088 0.00146 3.10196 D107 -3.12995 -0.00017 -0.00378 -0.00043 -0.00421 -3.13416 D108 -0.00205 -0.00003 -0.00193 0.00149 -0.00043 -0.00248 D109 3.13900 -0.00001 -0.00066 0.00042 -0.00024 3.13877 D110 0.00011 -0.00002 -0.00051 -0.00029 -0.00079 -0.00069 D111 0.00234 0.00003 0.00021 0.00106 0.00127 0.00361 D112 -3.13656 0.00002 0.00036 0.00036 0.00072 -3.13585 D113 -3.13987 -0.00002 -0.00069 -0.00000 -0.00069 -3.14056 D114 0.00097 0.00001 0.00021 -0.00029 -0.00008 0.00088 D115 -0.00098 -0.00001 -0.00084 0.00071 -0.00013 -0.00111 D116 3.13985 0.00001 0.00006 0.00042 0.00048 3.14033 D117 0.00033 0.00003 0.00079 -0.00004 0.00075 0.00108 D118 3.14045 0.00006 0.00139 0.00006 0.00145 -3.14129 D119 -3.14049 0.00000 -0.00012 0.00026 0.00013 -3.14036 D120 -0.00038 0.00003 0.00048 0.00036 0.00083 0.00046 D121 3.12932 0.00013 0.00244 0.00080 0.00325 3.13257 D122 0.00121 -0.00001 0.00062 -0.00109 -0.00048 0.00073 D123 -0.01082 0.00010 0.00186 0.00071 0.00256 -0.00826 D124 -3.13894 -0.00004 0.00003 -0.00119 -0.00116 -3.14010 Item Value Threshold Converged? Maximum Force 0.000853 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.068704 0.000006 NO RMS Displacement 0.014878 0.000004 NO Predicted change in Energy=-2.602695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003567 7.967591 6.699770 2 9 0 -2.027444 10.784068 2.814769 3 9 0 2.465352 9.486753 0.057855 4 8 0 1.040772 8.391990 4.504915 5 7 0 1.088957 11.148300 5.106992 6 7 0 2.100410 10.854878 5.950227 7 7 0 2.730933 12.454579 4.477730 8 7 0 -0.530697 7.369684 6.473313 9 7 0 3.826886 4.296423 11.914817 10 6 0 3.057354 11.665690 5.534046 11 6 0 1.482694 12.093320 4.235039 12 6 0 -0.146404 10.404303 5.143965 13 6 0 -0.090435 9.168986 4.202362 14 6 0 -1.395750 8.327338 4.370503 15 6 0 -1.391598 7.107627 3.441807 16 6 0 -1.524298 7.875195 5.796682 17 6 0 -2.205725 7.281755 8.054026 18 6 0 -0.889228 7.034793 7.759077 19 6 0 3.029110 4.761978 11.207564 20 6 0 0.114149 6.456088 8.658952 21 6 0 -0.088994 6.418982 10.046786 22 6 0 0.861604 5.860924 10.886926 23 6 0 2.043819 5.334478 10.345315 24 6 0 2.262586 5.373221 8.960924 25 6 0 1.302424 5.930534 8.129987 26 6 0 0.057201 9.645152 2.766454 27 6 0 1.201093 9.328831 2.033813 28 6 0 1.348824 9.805910 0.739433 29 6 0 0.390054 10.599904 0.126148 30 6 0 -0.757123 10.920822 0.846132 31 6 0 -0.902646 10.442944 2.139557 32 1 0 4.025131 11.692311 6.016283 33 1 0 0.835638 12.484890 3.463168 34 1 0 0.842458 7.944085 5.352391 35 1 0 -2.249212 8.966027 4.128161 36 1 0 -2.743836 7.080374 8.969724 37 1 0 -0.988874 6.845807 10.478330 38 1 0 0.700725 5.837725 11.959755 39 1 0 3.178420 4.964813 8.546116 40 1 0 1.463042 5.955575 7.057546 41 1 0 1.972165 8.715603 2.483537 42 1 0 0.539912 10.956026 -0.887346 43 1 0 -1.539918 11.537598 0.417378 44 1 0 -0.969057 11.065656 4.870126 45 1 0 -0.287564 10.077630 6.175384 46 1 0 -0.514762 6.487271 3.641033 47 1 0 -2.290240 6.505024 3.596710 48 1 0 -1.363695 7.423556 2.395775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896794 0.000000 3 F 8.736817 5.428519 0.000000 4 O 4.621059 4.241766 4.796277 0.000000 5 N 5.422417 3.885731 5.490809 2.821712 0.000000 6 N 5.911753 5.184138 6.060115 3.045911 1.349140 7 N 7.612819 5.310197 5.330461 4.400228 2.190530 8 N 2.554185 5.223333 7.390290 2.718311 4.332210 9 N 9.345013 12.616402 13.014640 8.913067 10.039470 10 C 7.195110 5.833257 5.923419 3.980304 2.079580 11 C 6.574426 4.006541 5.020824 3.737375 1.344765 12 C 4.064661 3.017894 5.790655 2.422225 1.442573 13 C 4.020789 2.878525 4.879544 1.405308 2.475278 14 C 2.853066 2.975713 5.903497 2.441083 3.830667 15 C 3.735278 3.783344 5.655744 2.948934 5.025239 16 C 1.735609 4.196010 7.172765 2.918103 4.244761 17 C 1.714914 6.304585 9.519439 4.936451 5.872827 18 C 2.542178 6.308627 8.750664 4.019509 5.278987 19 C 8.184702 11.501013 12.122596 7.877562 9.042471 20 C 3.980350 7.581049 9.417641 4.675722 5.965193 21 C 4.700578 8.666812 10.757074 5.990114 6.939422 22 C 6.075349 9.886539 11.532016 6.867930 7.836815 23 C 6.760132 10.148021 11.101842 6.668190 7.883674 24 C 6.290940 9.244287 9.809530 5.519222 7.041429 25 C 4.973598 7.930722 8.897100 4.389576 6.033999 26 C 5.258659 2.375965 3.627780 2.357980 2.966831 27 C 6.426764 3.626439 2.351106 2.647587 3.573160 28 C 7.605810 4.082033 1.346494 4.033970 4.576583 29 C 7.852277 3.620345 2.355978 4.946910 5.059448 30 C 6.930597 2.346902 3.614178 4.797302 4.649159 31 C 5.597927 1.355525 4.073229 3.684861 3.642757 32 H 7.983939 6.907117 6.542191 4.699229 3.121518 33 H 6.754338 3.392706 4.820887 4.228374 2.133729 34 H 4.075278 4.768791 5.748540 0.978858 3.223038 35 H 2.859913 2.253764 6.250252 3.360871 4.106555 36 H 2.450980 7.219006 10.599420 5.998176 6.794043 37 H 4.426612 8.678634 11.291260 6.495524 7.188887 38 H 6.776839 10.748952 12.573167 7.887619 8.678323 39 H 7.116363 9.685716 9.644013 5.713702 7.377597 40 H 4.911905 7.314301 7.903766 3.553922 5.559586 41 H 6.564606 4.514990 2.592651 2.249041 3.685184 42 H 8.891081 4.508496 2.599901 5.991795 6.022499 43 H 7.372630 2.559878 4.514135 5.767389 5.390271 44 H 4.133381 2.328941 6.119318 3.364712 2.073248 45 H 3.479069 3.849671 6.734377 2.719619 2.045142 46 H 4.212050 4.629620 5.542304 2.606517 5.142581 47 H 3.503844 4.357833 6.635500 3.934605 5.938007 48 H 4.637837 3.450966 4.938041 3.341826 5.219187 6 7 8 9 10 6 N 0.000000 7 N 2.263813 0.000000 8 N 4.398058 6.362133 0.000000 9 N 9.031633 11.093552 7.618624 0.000000 10 C 1.321501 1.358197 5.675561 9.778166 0.000000 11 C 2.203901 1.321933 5.601459 11.192222 2.085627 12 C 2.429249 3.595354 3.335229 9.946741 3.465159 13 C 3.270637 4.339477 2.930621 9.928205 4.232669 14 C 4.594248 5.837390 2.467231 10.022020 5.685820 15 C 5.703348 6.830687 3.162254 10.340568 6.704220 16 C 4.694742 6.388849 1.304076 8.881124 5.952173 17 C 5.977957 7.994910 2.304800 7.759530 7.298574 18 C 5.177154 7.297046 1.376185 6.856426 6.478540 19 C 8.100957 10.225248 6.471900 1.163355 8.935930 20 C 5.534598 7.766085 2.455097 5.389733 6.750367 21 C 6.422808 8.683018 3.724063 4.830002 7.602123 22 C 7.130582 9.383414 4.867734 3.506725 8.195727 23 C 7.056544 9.251839 5.075687 2.592339 8.016222 24 C 6.256130 8.394284 4.239870 3.511697 7.209044 25 C 5.444015 7.612015 2.859380 4.834063 6.535342 26 C 3.971719 4.239125 4.389098 11.247754 4.554454 27 C 4.298359 4.252463 5.152331 11.395357 4.599810 28 C 5.368202 4.785450 6.507317 12.703718 5.419056 29 C 6.075379 5.277859 7.181129 13.802841 6.123377 30 C 5.849925 5.263786 6.657854 13.689835 6.089466 31 C 4.869213 4.766196 5.325853 12.478137 5.357169 32 H 2.100050 2.150151 6.296789 9.462091 1.081598 33 H 3.231416 2.149976 6.090416 12.142031 3.145734 34 H 3.226851 4.967487 1.863319 8.079461 4.334640 35 H 5.080048 6.090487 3.316827 10.925025 6.117542 36 H 6.843315 8.890061 3.348694 7.719996 8.153699 37 H 6.791174 9.016789 4.065038 5.635104 8.003073 38 H 7.952696 10.192409 5.827893 3.485758 8.989361 39 H 6.526378 8.535139 4.882363 3.495053 7.347719 40 H 5.063158 7.106339 2.513171 5.650984 6.121135 41 H 4.075645 4.304935 4.898380 10.579139 4.380211 42 H 7.014113 5.985839 8.257563 14.800334 6.933643 43 H 6.658117 5.963848 7.420538 14.609186 6.879797 44 H 3.260778 3.971525 4.052478 10.883532 4.124660 45 H 2.521355 4.200386 2.735113 9.126453 3.757888 46 H 5.589945 6.844221 2.966600 9.597147 6.569591 47 H 6.613477 7.834895 3.481160 10.558791 7.680007 48 H 6.033915 6.812614 4.162104 11.284204 6.884048 11 12 13 14 15 11 C 0.000000 12 C 2.516523 0.000000 13 C 3.320772 1.554270 0.000000 14 C 4.741983 2.544187 1.562206 0.000000 15 C 5.809294 3.913556 2.553560 1.533032 0.000000 16 C 5.410482 2.953137 2.504340 1.501648 2.480364 17 C 7.165211 4.739151 4.782406 3.913776 4.686756 18 C 6.605570 4.329456 4.224106 3.661922 4.347010 19 C 10.235042 8.870566 8.844554 8.890252 9.238599 20 C 7.295362 5.292582 5.221386 4.916520 5.469038 21 C 8.273132 6.318522 6.459088 6.129407 6.767330 22 C 9.136526 7.391885 7.518846 7.324112 7.877879 23 C 9.128651 7.586451 7.549462 7.515732 7.912305 24 C 8.252390 6.759008 6.525983 6.571316 6.842651 25 C 7.292670 5.570461 5.277676 5.211385 5.533745 26 C 3.190971 2.504061 1.519987 2.533904 2.999026 27 C 3.545010 3.556043 2.529071 3.634102 3.692999 28 C 4.179644 4.689742 3.803815 4.785762 4.700369 29 C 4.506344 5.050202 4.346713 5.134997 5.134577 30 C 4.228028 4.371629 3.844175 4.422125 4.656237 31 C 3.578356 3.098364 2.556915 3.113849 3.613761 32 H 3.130116 4.452147 5.157069 6.589202 7.549053 33 H 1.080645 2.849268 3.521255 4.804954 5.820308 34 H 4.344482 2.659692 1.921780 2.473977 3.056305 35 H 4.870164 2.742680 2.169566 1.093184 2.158757 36 H 8.087671 5.694874 5.842139 4.952282 5.690971 37 H 8.521956 6.467464 6.752195 6.298098 7.052899 38 H 9.970716 8.247802 8.479409 8.257731 8.862612 39 H 8.501558 7.226143 6.872313 7.047365 7.178488 40 H 6.755653 5.103263 4.570709 4.584556 4.748659 41 H 3.836184 3.797093 2.722908 3.879979 3.849516 42 H 5.331144 6.095255 5.431019 6.188841 6.105937 43 H 4.900974 5.056369 4.694404 5.094482 5.365987 44 H 2.733224 1.090475 2.194367 2.816039 4.229023 45 H 3.310855 1.091084 2.181126 2.747579 4.184764 46 H 5.980840 4.211606 2.772497 2.166590 1.092416 47 H 6.772853 4.711094 3.507514 2.172487 1.093015 48 H 5.769880 4.233108 2.816287 2.171958 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.227237 1.371550 0.000000 19 C 7.726790 6.610414 5.693077 0.000000 20 C 3.590399 2.535641 1.466779 4.226397 0.000000 21 C 4.716358 3.032494 2.500642 3.716940 1.403113 22 C 5.971633 4.410509 3.771846 2.451239 2.424206 23 C 6.314805 5.205816 4.264090 1.428995 2.797402 24 C 5.532883 4.942749 3.760211 2.451238 2.424782 25 C 4.149262 3.760144 2.481996 3.717317 1.402858 26 C 3.849178 6.218110 5.712791 10.194605 6.700366 27 C 4.868265 7.213868 6.512350 10.409395 7.302505 28 C 6.128479 8.515247 7.871681 11.740800 8.687031 29 C 6.575998 8.977718 8.521044 12.800148 9.489789 30 C 5.862794 8.203352 7.931424 12.634326 9.040637 31 C 4.511579 6.831696 6.572265 11.400036 7.709177 32 H 6.739048 7.901200 6.991475 8.716133 7.049646 33 H 5.680130 7.576178 7.150772 11.154835 7.991444 34 H 2.409082 4.126613 3.101240 7.013580 3.698367 35 H 2.121173 4.272128 4.331601 9.780217 5.693271 36 H 3.491018 1.081028 2.215246 6.611338 2.941834 37 H 4.823292 2.747367 2.727633 4.584574 2.163024 38 H 6.861886 5.078129 4.648292 2.672900 3.409067 39 H 6.176186 5.882125 4.631416 2.673339 3.409750 40 H 3.768146 4.026360 2.681424 4.593462 2.152795 41 H 4.889629 7.109221 6.232496 9.636230 6.833256 42 H 7.643868 10.049224 9.600996 13.814817 10.562316 43 H 6.507715 8.767776 8.637083 13.535626 9.822486 44 H 3.368359 5.097496 4.959866 9.792079 6.064376 45 H 2.554143 3.876281 3.482663 8.036126 4.409654 46 H 2.755416 4.792188 4.171126 8.531592 5.057273 47 H 2.702575 4.525276 4.423663 9.447688 5.604443 48 H 3.434522 5.722318 5.398265 10.199429 6.507489 21 22 23 24 25 21 C 0.000000 22 C 1.385966 0.000000 23 C 2.411257 1.402897 0.000000 24 C 2.793321 2.431067 1.402105 0.000000 25 C 2.418418 2.792827 2.410939 1.386710 0.000000 26 C 7.964470 8.994971 8.942466 7.841210 6.642021 27 C 8.622023 9.514160 9.259920 8.047265 6.980116 28 C 10.008268 10.898252 10.618366 9.384913 8.345117 29 C 10.776301 11.767524 11.614260 10.434455 9.311115 30 C 10.264745 11.359594 11.370444 10.283208 9.066380 31 C 8.909465 10.031148 10.105075 9.069279 7.817251 32 H 7.808904 8.230196 7.942805 7.190853 6.714086 33 H 8.999678 9.949360 9.997601 9.101501 8.059570 34 H 5.023036 5.913629 5.760435 4.652700 3.461357 35 H 6.795888 8.062241 8.382796 7.524637 6.151662 36 H 2.940355 4.261680 5.278451 5.289490 4.289465 37 H 1.085446 2.135700 3.391023 3.878533 3.406242 38 H 2.149643 1.085072 2.159531 3.412940 3.877857 39 H 3.878481 3.413215 2.158955 1.085180 2.150614 40 H 3.399870 3.877477 3.395951 2.145053 1.084690 41 H 8.168573 8.944242 8.558311 7.294683 6.331473 42 H 11.854768 12.833433 12.650541 11.450927 10.351293 43 H 11.001405 12.149213 12.242786 11.200480 9.949996 44 H 7.011697 8.163482 8.479476 7.718935 6.492750 45 H 5.330374 6.426494 6.732099 6.032741 4.852519 46 H 6.420250 7.402003 7.267920 6.103770 4.874713 47 H 6.815891 7.968453 8.105425 7.126289 5.812734 48 H 7.821253 8.915908 8.897785 7.775279 6.497576 26 27 28 29 30 26 C 0.000000 27 C 1.394744 0.000000 28 C 2.408930 1.387389 0.000000 29 C 2.827288 2.431583 1.387727 0.000000 30 C 2.445014 2.789199 2.385251 1.391898 0.000000 31 C 1.396703 2.382887 2.726770 2.397817 1.386540 32 H 5.522383 5.424141 6.210175 7.007199 7.084886 33 H 3.025803 3.483867 3.854741 3.858422 3.439778 34 H 3.193325 3.613738 5.000217 5.879767 5.632583 35 H 2.763150 4.052471 5.013456 5.064720 4.101130 36 H 7.273545 8.290048 9.587289 10.020839 9.202653 37 H 8.270649 9.070349 10.443809 11.097854 10.461295 38 H 9.971329 10.533874 11.918982 12.759668 12.307551 39 H 8.065487 8.084836 9.366320 10.508335 10.500110 40 H 5.831195 6.056845 7.399776 8.412216 8.256178 41 H 2.147368 1.082983 2.149238 3.407485 3.872092 42 H 3.911733 3.408532 2.150236 1.084642 2.165291 43 H 3.413254 3.873585 3.383385 2.165382 1.084902 44 H 2.737969 3.971246 4.901241 4.956757 4.032174 45 H 3.453506 4.464237 5.683411 6.109435 5.415938 46 H 3.326296 3.688059 4.785979 5.485149 5.246578 47 H 4.007519 4.754570 5.683543 5.999735 5.423596 48 H 2.663051 3.215467 3.972007 4.279723 3.873009 31 32 33 34 35 31 C 0.000000 32 H 6.393192 0.000000 33 H 2.990505 4.161664 0.000000 34 H 4.428542 4.961790 4.918142 0.000000 35 H 2.819409 7.096830 4.726617 3.478725 0.000000 36 H 7.832499 8.706991 8.505503 5.166489 5.219298 37 H 9.081958 8.278811 9.183714 5.552949 6.812373 38 H 10.964265 8.980685 10.788651 6.936433 8.934330 39 H 9.365309 7.237141 9.374249 4.953046 8.061466 40 H 7.065379 6.368569 7.479649 2.691998 5.605796 41 H 3.371434 5.055270 4.056956 3.178332 4.537347 42 H 3.392104 7.768459 4.620806 6.935245 6.074094 43 H 2.137823 7.895661 3.977118 6.553122 4.570119 44 H 2.801462 5.162198 2.692708 3.641205 2.568609 45 H 4.098741 4.607803 3.796392 2.550741 3.045462 46 H 4.248791 7.303758 6.150337 2.625471 3.064284 47 H 4.422208 8.523274 6.748907 3.868735 2.518067 48 H 3.065113 7.769801 5.620809 3.725539 2.482845 36 37 38 39 40 36 H 0.000000 37 H 2.326113 0.000000 38 H 4.727522 2.462843 0.000000 39 H 6.303028 4.963660 4.307421 0.000000 40 H 4.755988 4.301879 4.962526 2.477896 0.000000 41 H 8.184452 8.728150 9.984860 7.230376 5.366425 42 H 11.088981 12.182351 13.830070 11.482446 9.432814 43 H 9.718997 11.114824 13.066580 11.469116 9.179793 44 H 5.986570 7.018509 8.965616 8.242255 6.067359 45 H 4.777568 5.426957 7.239645 6.616216 4.564446 46 H 5.806504 6.863086 8.432108 6.325924 3.983337 47 H 5.422736 7.011874 8.906833 7.534927 5.134824 48 H 6.726022 8.111842 9.911932 8.031371 5.646018 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.956551 2.523138 0.000000 44 H 4.457504 5.952940 4.513932 0.000000 45 H 4.537755 7.165085 6.070793 1.773225 0.000000 46 H 3.534129 6.448901 6.078544 4.762212 4.400594 47 H 4.928885 6.923000 5.999828 4.915941 4.839812 48 H 3.578415 5.184684 4.568419 4.420753 4.742111 46 47 48 46 H 0.000000 47 H 1.776120 0.000000 48 H 1.774256 1.773254 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323761 0.0740361 0.0662242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6003229447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5459179563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.005944 0.002745 -0.004319 Rot= 1.000000 -0.000143 0.000112 -0.000114 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1610 1392. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26364000 A.U. after 9 cycles NFock= 9 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 0.000229601 -0.000092729 0.000000321 2 9 0.000115754 0.000232212 0.000109693 3 9 -0.000048823 0.000024230 0.000025115 4 8 0.000195242 0.000246780 -0.000578901 5 7 -0.000503620 -0.000357266 -0.000269506 6 7 0.000055305 0.000465353 -0.000428617 7 7 -0.000089777 -0.000291178 0.000319743 8 7 -0.000123962 -0.000293520 0.000269695 9 7 0.000126442 -0.000014446 -0.000197112 10 6 0.000839549 0.000043820 0.000313895 11 6 -0.000382968 0.000038944 -0.000060307 12 6 -0.000009797 0.000225134 -0.000051024 13 6 0.000317119 -0.000263115 0.000134562 14 6 -0.000024181 -0.000018812 0.000107854 15 6 -0.000052327 -0.000018804 -0.000025468 16 6 -0.000424078 0.000062735 -0.000049835 17 6 0.000034248 -0.000040331 0.000156240 18 6 -0.000101386 0.000059738 0.000060608 19 6 -0.000319338 0.000061031 0.000379023 20 6 -0.000042054 0.000019117 -0.000001634 21 6 0.000017507 -0.000028016 0.000125783 22 6 -0.000137503 0.000066178 0.000050368 23 6 0.000243780 -0.000064759 -0.000248607 24 6 -0.000076553 0.000058001 -0.000093840 25 6 0.000125886 -0.000050527 -0.000047673 26 6 0.000044107 0.000094675 0.000039574 27 6 0.000065481 0.000077031 0.000068411 28 6 0.000104048 -0.000037584 -0.000134827 29 6 -0.000040606 0.000013822 0.000017579 30 6 0.000001522 -0.000000865 0.000010915 31 6 0.000083254 0.000035845 -0.000066977 32 1 0.000072034 0.000016943 0.000044593 33 1 -0.000078398 -0.000100969 -0.000011324 34 1 -0.000121933 -0.000036711 0.000079276 35 1 0.000052331 -0.000215056 0.000065213 36 1 -0.000010938 -0.000003861 0.000022052 37 1 0.000008259 -0.000005388 0.000021101 38 1 -0.000027701 0.000008007 0.000020818 39 1 0.000024288 -0.000006463 -0.000033582 40 1 0.000030490 -0.000024008 -0.000001053 41 1 -0.000016997 0.000001273 0.000032965 42 1 0.000013893 -0.000001909 -0.000006484 43 1 -0.000008818 -0.000002663 0.000001786 44 1 -0.000103949 0.000006172 -0.000131923 45 1 -0.000103099 0.000065344 -0.000005537 46 1 0.000021124 0.000036514 0.000013743 47 1 0.000031447 0.000027989 -0.000003718 48 1 -0.000003908 -0.000017908 -0.000042974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839549 RMS 0.000166522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655852 RMS 0.000154239 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= 6.76D-07 DEPred=-2.60D-05 R=-2.60D-02 Trust test=-2.60D-02 RLast= 4.75D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00328 0.00629 0.00801 0.00846 Eigenvalues --- 0.01114 0.01204 0.01309 0.01513 0.01668 Eigenvalues --- 0.01699 0.01766 0.01801 0.01921 0.02014 Eigenvalues --- 0.02047 0.02067 0.02127 0.02134 0.02149 Eigenvalues --- 0.02168 0.02171 0.02182 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02225 0.02231 0.02241 Eigenvalues --- 0.02244 0.02273 0.02297 0.02372 0.02462 Eigenvalues --- 0.02500 0.02540 0.03186 0.04468 0.04538 Eigenvalues --- 0.05033 0.05385 0.05518 0.05606 0.05626 Eigenvalues --- 0.05934 0.06829 0.08249 0.09419 0.12586 Eigenvalues --- 0.15384 0.15890 0.15997 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16282 0.16926 Eigenvalues --- 0.18521 0.19237 0.21098 0.21782 0.21973 Eigenvalues --- 0.22427 0.22763 0.23169 0.23515 0.23581 Eigenvalues --- 0.23756 0.24009 0.24558 0.24915 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25111 0.25689 Eigenvalues --- 0.26786 0.27394 0.29163 0.29963 0.30304 Eigenvalues --- 0.30611 0.33033 0.33220 0.34353 0.34446 Eigenvalues --- 0.34480 0.34578 0.34669 0.34813 0.35278 Eigenvalues --- 0.35359 0.35378 0.35390 0.35425 0.35435 Eigenvalues --- 0.35640 0.35861 0.35894 0.36004 0.36202 Eigenvalues --- 0.38642 0.40907 0.41509 0.41883 0.42322 Eigenvalues --- 0.43001 0.43453 0.44176 0.45338 0.45596 Eigenvalues --- 0.46553 0.46667 0.46856 0.46910 0.47434 Eigenvalues --- 0.47769 0.47846 0.48092 0.49672 0.52343 Eigenvalues --- 0.52525 0.53771 0.54245 0.55998 0.59252 Eigenvalues --- 0.63316 0.64166 1.25726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.33886869D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67540 0.62208 -0.13615 -0.06114 -0.03661 RFO-DIIS coefs: -0.06359 Iteration 1 RMS(Cart)= 0.01123749 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00004299 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27983 -0.00004 -0.00015 -0.00017 -0.00032 3.27951 R2 3.24072 0.00002 -0.00013 0.00022 0.00009 3.24081 R3 2.56157 0.00002 -0.00021 0.00031 0.00010 2.56167 R4 2.54450 -0.00006 0.00036 -0.00042 -0.00006 2.54445 R5 2.65565 -0.00017 0.00046 -0.00076 -0.00030 2.65535 R6 1.84977 0.00011 0.00033 -0.00022 0.00011 1.84988 R7 2.54951 0.00028 -0.00014 0.00035 0.00022 2.54972 R8 2.54124 -0.00024 -0.00011 -0.00012 -0.00023 2.54101 R9 2.72607 -0.00016 0.00035 -0.00065 -0.00031 2.72576 R10 2.49727 0.00008 -0.00001 0.00012 0.00011 2.49739 R11 2.56662 -0.00005 0.00008 -0.00020 -0.00012 2.56650 R12 2.49809 0.00041 0.00008 0.00021 0.00029 2.49839 R13 2.46435 0.00022 0.00012 0.00004 0.00015 2.46450 R14 2.60061 0.00009 0.00004 -0.00000 0.00003 2.60064 R15 2.19842 -0.00003 0.00007 -0.00014 -0.00007 2.19836 R16 2.04392 0.00009 -0.00004 0.00016 0.00012 2.04404 R17 2.04212 0.00002 -0.00004 0.00010 0.00006 2.04218 R18 2.93715 -0.00009 0.00001 -0.00037 -0.00036 2.93678 R19 2.06070 0.00011 0.00002 0.00011 0.00013 2.06083 R20 2.06185 -0.00001 -0.00009 0.00019 0.00010 2.06195 R21 2.95214 0.00066 0.00052 -0.00025 0.00027 2.95241 R22 2.87236 0.00007 -0.00014 0.00025 0.00012 2.87248 R23 2.89701 0.00001 0.00007 -0.00010 -0.00002 2.89699 R24 2.83770 0.00054 0.00013 0.00028 0.00041 2.83812 R25 2.06582 -0.00018 -0.00020 0.00017 -0.00003 2.06579 R26 2.06437 -0.00000 0.00002 -0.00003 -0.00001 2.06436 R27 2.06550 -0.00004 -0.00002 0.00002 0.00000 2.06550 R28 2.06558 0.00003 -0.00002 0.00005 0.00003 2.06561 R29 2.59185 -0.00013 -0.00001 -0.00007 -0.00008 2.59178 R30 2.04285 0.00003 0.00000 0.00001 0.00002 2.04287 R31 2.77181 -0.00004 0.00002 -0.00009 -0.00007 2.77174 R32 2.70041 -0.00004 -0.00010 0.00018 0.00008 2.70049 R33 2.65150 0.00009 0.00010 -0.00014 -0.00004 2.65146 R34 2.65102 0.00011 0.00008 -0.00013 -0.00005 2.65097 R35 2.61910 -0.00012 0.00004 -0.00012 -0.00008 2.61902 R36 2.05119 -0.00000 -0.00005 0.00008 0.00003 2.05122 R37 2.65109 0.00013 0.00005 -0.00006 -0.00001 2.65108 R38 2.05049 0.00002 -0.00003 0.00006 0.00003 2.05052 R39 2.64959 0.00007 0.00007 -0.00009 -0.00002 2.64957 R40 2.62050 -0.00011 0.00003 -0.00009 -0.00005 2.62045 R41 2.05069 0.00004 -0.00002 0.00005 0.00003 2.05072 R42 2.04977 0.00000 -0.00001 0.00002 0.00001 2.04978 R43 2.63568 0.00004 -0.00000 -0.00001 -0.00001 2.63567 R44 2.63939 -0.00000 0.00005 -0.00004 0.00001 2.63940 R45 2.62178 0.00009 -0.00008 0.00016 0.00008 2.62187 R46 2.04654 0.00000 0.00003 -0.00006 -0.00003 2.04651 R47 2.62242 0.00002 -0.00004 -0.00002 -0.00006 2.62237 R48 2.63031 0.00000 -0.00001 0.00006 0.00006 2.63036 R49 2.04968 0.00001 0.00000 -0.00002 -0.00002 2.04966 R50 2.62018 -0.00001 0.00004 -0.00009 -0.00005 2.62013 R51 2.05017 0.00000 -0.00002 0.00004 0.00002 2.05019 A1 1.56388 0.00028 0.00005 0.00034 0.00038 1.56426 A2 1.85075 -0.00018 0.00028 -0.00098 -0.00070 1.85005 A3 1.91622 -0.00027 0.00041 -0.00099 -0.00058 1.91564 A4 2.11044 0.00044 -0.00010 0.00130 0.00120 2.11164 A5 2.25208 -0.00017 -0.00030 -0.00018 -0.00048 2.25159 A6 1.78504 0.00056 -0.00064 0.00183 0.00120 1.78623 A7 1.78338 0.00042 -0.00054 0.00151 0.00097 1.78435 A8 1.96124 0.00017 0.00001 0.00026 0.00027 1.96151 A9 2.01227 -0.00063 0.00070 -0.00209 -0.00139 2.01088 A10 2.12072 0.00032 -0.00040 0.00112 0.00072 2.12144 A11 2.15018 0.00031 -0.00030 0.00097 0.00067 2.15084 A12 1.92781 -0.00008 0.00007 -0.00025 -0.00019 1.92762 A13 2.14416 -0.00007 0.00005 -0.00015 -0.00010 2.14406 A14 2.21117 0.00016 -0.00012 0.00042 0.00030 2.21147 A15 1.94286 -0.00022 0.00024 -0.00061 -0.00038 1.94249 A16 1.90372 0.00006 -0.00025 -0.00044 -0.00070 1.90303 A17 1.86443 0.00015 0.00008 0.00092 0.00100 1.86544 A18 1.93591 -0.00007 0.00009 -0.00078 -0.00069 1.93522 A19 1.91706 0.00014 -0.00007 0.00069 0.00062 1.91768 A20 1.89797 -0.00004 -0.00009 0.00030 0.00021 1.89818 A21 1.91558 0.00037 0.00008 0.00069 0.00077 1.91635 A22 1.93001 -0.00004 0.00052 -0.00021 0.00031 1.93032 A23 1.87382 -0.00022 -0.00056 0.00027 -0.00029 1.87353 A24 1.91018 -0.00010 -0.00005 -0.00002 -0.00008 1.91010 A25 1.90373 -0.00045 -0.00055 -0.00051 -0.00107 1.90267 A26 1.93009 0.00044 0.00055 -0.00020 0.00034 1.93043 A27 1.94033 -0.00024 0.00032 -0.00043 -0.00011 1.94022 A28 1.91343 0.00055 0.00058 0.00071 0.00129 1.91472 A29 1.88989 -0.00007 0.00001 -0.00047 -0.00046 1.88943 A30 1.91348 -0.00013 0.00005 -0.00030 -0.00025 1.91323 A31 1.90992 0.00011 -0.00027 0.00005 -0.00022 1.90970 A32 1.89613 -0.00022 -0.00072 0.00045 -0.00026 1.89587 A33 1.92145 -0.00006 0.00031 -0.00064 -0.00033 1.92111 A34 1.92897 -0.00001 -0.00021 0.00032 0.00011 1.92908 A35 1.92819 0.00005 0.00003 0.00013 0.00016 1.92835 A36 1.89757 0.00003 -0.00010 0.00014 0.00004 1.89761 A37 1.89459 0.00000 0.00011 -0.00018 -0.00007 1.89452 A38 1.89227 -0.00001 -0.00014 0.00024 0.00009 1.89236 A39 1.98236 -0.00035 -0.00003 -0.00036 -0.00040 1.98197 A40 2.15449 -0.00010 -0.00012 0.00057 0.00045 2.15494 A41 2.14632 0.00045 0.00017 -0.00022 -0.00006 2.14627 A42 1.92704 -0.00015 0.00005 -0.00031 -0.00027 1.92677 A43 2.10812 0.00008 -0.00013 0.00021 0.00008 2.10819 A44 2.24774 0.00007 0.00011 0.00004 0.00015 2.24789 A45 1.99015 0.00005 -0.00008 0.00010 0.00002 1.99017 A46 2.08402 -0.00004 0.00002 -0.00001 0.00002 2.08404 A47 2.20896 -0.00001 0.00005 -0.00009 -0.00003 2.20893 A48 2.11556 -0.00002 -0.00002 -0.00003 -0.00005 2.11551 A49 2.08968 -0.00003 -0.00001 0.00004 0.00002 2.08970 A50 2.07794 0.00006 0.00003 -0.00000 0.00003 2.07797 A51 2.10705 -0.00002 -0.00001 0.00002 0.00001 2.10706 A52 2.09772 0.00004 0.00010 -0.00012 -0.00002 2.09770 A53 2.07825 -0.00001 -0.00009 0.00009 0.00001 2.07825 A54 2.08870 -0.00004 -0.00010 0.00012 0.00002 2.08872 A55 2.10163 -0.00001 -0.00012 0.00016 0.00004 2.10167 A56 2.09281 0.00004 0.00022 -0.00028 -0.00006 2.09275 A57 2.09258 -0.00012 -0.00011 0.00004 -0.00007 2.09251 A58 2.09354 0.00007 -0.00008 0.00024 0.00016 2.09370 A59 2.09706 0.00006 0.00019 -0.00028 -0.00009 2.09697 A60 2.08830 -0.00002 -0.00015 0.00026 0.00010 2.08841 A61 2.09289 0.00003 0.00021 -0.00030 -0.00009 2.09280 A62 2.10198 -0.00001 -0.00006 0.00004 -0.00001 2.10197 A63 2.10728 -0.00004 0.00004 -0.00012 -0.00008 2.10720 A64 2.08241 0.00006 0.00010 -0.00001 0.00009 2.08249 A65 2.09347 -0.00002 -0.00014 0.00014 -0.00001 2.09346 A66 2.10000 -0.00006 -0.00027 0.00030 0.00003 2.10003 A67 2.13673 0.00009 0.00026 -0.00031 -0.00006 2.13667 A68 2.04586 -0.00003 -0.00004 0.00003 -0.00002 2.04585 A69 2.09372 0.00002 -0.00001 0.00001 -0.00000 2.09372 A70 2.08773 -0.00005 0.00013 -0.00027 -0.00014 2.08760 A71 2.10171 0.00003 -0.00012 0.00026 0.00014 2.10186 A72 2.07036 0.00003 -0.00015 0.00020 0.00005 2.07040 A73 2.07694 0.00001 0.00004 -0.00011 -0.00007 2.07688 A74 2.13588 -0.00004 0.00011 -0.00009 0.00002 2.13590 A75 2.06319 0.00001 -0.00009 0.00005 -0.00004 2.06315 A76 2.10058 -0.00002 0.00020 -0.00022 -0.00002 2.10056 A77 2.11941 0.00001 -0.00011 0.00017 0.00006 2.11948 A78 2.08239 0.00001 0.00003 0.00000 0.00003 2.08242 A79 2.11920 0.00000 -0.00012 0.00016 0.00004 2.11924 A80 2.08159 -0.00001 0.00009 -0.00017 -0.00007 2.08152 A81 2.08337 -0.00002 0.00005 -0.00011 -0.00006 2.08330 A82 2.05446 -0.00001 -0.00007 0.00011 0.00005 2.05450 A83 2.14532 0.00003 0.00000 0.00001 0.00001 2.14533 A84 3.13575 0.00051 0.00405 0.00481 0.00886 3.14460 A85 3.14264 -0.00004 -0.00123 0.00123 -0.00001 3.14264 D1 0.00017 0.00006 -0.00171 0.00437 0.00267 0.00284 D2 3.13770 0.00004 -0.00176 0.00338 0.00162 3.13932 D3 0.00783 -0.00003 0.00185 -0.00426 -0.00242 0.00541 D4 -3.10988 -0.00002 0.00051 -0.00156 -0.00105 -3.11093 D5 1.27749 0.00021 0.00372 -0.00165 0.00208 1.27956 D6 -0.83163 0.00012 0.00340 -0.00193 0.00147 -0.83015 D7 -2.93867 -0.00026 0.00278 -0.00173 0.00105 -2.93761 D8 0.00938 -0.00001 0.00028 -0.00089 -0.00061 0.00876 D9 3.05844 -0.00001 0.00026 0.00051 0.00077 3.05922 D10 -0.01099 0.00001 -0.00041 0.00110 0.00069 -0.01030 D11 3.14060 -0.00001 0.00050 -0.00102 -0.00052 3.14007 D12 -3.05036 -0.00003 -0.00042 -0.00054 -0.00096 -3.05131 D13 0.10123 -0.00006 0.00049 -0.00266 -0.00217 0.09906 D14 -1.56078 -0.00011 0.00063 -0.00054 0.00009 -1.56069 D15 2.58058 0.00009 0.00054 0.00115 0.00169 2.58227 D16 0.53201 0.00002 0.00073 0.00052 0.00126 0.53326 D17 1.46865 -0.00010 0.00066 0.00113 0.00180 1.47045 D18 -0.67317 0.00010 0.00057 0.00283 0.00340 -0.66978 D19 -2.72175 0.00003 0.00076 0.00220 0.00296 -2.71878 D20 -0.00510 0.00001 -0.00007 0.00044 0.00037 -0.00473 D21 3.12909 -0.00001 -0.00001 0.00002 0.00002 3.12911 D22 -0.00116 -0.00001 -0.00016 0.00018 0.00002 -0.00114 D23 -3.13521 0.00001 -0.00022 0.00060 0.00038 -3.13483 D24 0.00720 -0.00000 0.00033 -0.00075 -0.00042 0.00678 D25 3.13832 0.00002 -0.00062 0.00147 0.00085 3.13917 D26 -0.00820 -0.00006 0.00106 -0.00320 -0.00213 -0.01033 D27 3.13743 -0.00004 0.00112 -0.00221 -0.00110 3.13633 D28 0.01460 0.00004 0.00041 -0.00020 0.00021 0.01481 D29 -3.13800 0.00003 -0.00011 0.00075 0.00065 -3.13735 D30 0.93372 -0.00002 0.00143 0.00582 0.00725 0.94097 D31 3.05477 0.00010 0.00209 0.00598 0.00807 3.06284 D32 -1.11471 0.00030 0.00238 0.00540 0.00778 -1.10693 D33 3.05693 -0.00015 0.00133 0.00429 0.00562 3.06255 D34 -1.10521 -0.00003 0.00199 0.00445 0.00644 -1.09877 D35 1.00850 0.00017 0.00228 0.00387 0.00615 1.01465 D36 -1.12761 -0.00016 0.00122 0.00462 0.00584 -1.12177 D37 0.99344 -0.00003 0.00188 0.00478 0.00666 1.00010 D38 3.10714 0.00016 0.00218 0.00420 0.00638 3.11352 D39 -1.04437 0.00014 0.00214 0.00078 0.00292 -1.04145 D40 1.07414 0.00019 0.00280 0.00060 0.00340 1.07754 D41 3.14017 0.00020 0.00227 0.00128 0.00355 -3.13946 D42 3.12649 -0.00023 0.00174 0.00007 0.00182 3.12830 D43 -1.03818 -0.00018 0.00240 -0.00010 0.00230 -1.03589 D44 1.02785 -0.00017 0.00187 0.00057 0.00245 1.03029 D45 1.02882 0.00012 0.00212 0.00085 0.00297 1.03179 D46 -3.13585 0.00017 0.00277 0.00068 0.00346 -3.13240 D47 -1.06982 0.00018 0.00225 0.00135 0.00360 -1.06621 D48 -0.04272 0.00014 0.00812 -0.00041 0.00771 -0.03501 D49 3.13714 0.00025 0.00983 -0.00092 0.00890 -3.13714 D50 2.03195 0.00021 0.00759 0.00028 0.00788 2.03983 D51 -1.07137 0.00031 0.00930 -0.00023 0.00907 -1.06230 D52 -2.14971 0.00007 0.00751 -0.00020 0.00731 -2.14240 D53 1.03015 0.00017 0.00922 -0.00072 0.00851 1.03865 D54 1.00543 0.00020 0.00090 -0.00115 -0.00025 1.00518 D55 3.10198 0.00019 0.00084 -0.00118 -0.00034 3.10164 D56 -1.08691 0.00020 0.00055 -0.00060 -0.00005 -1.08697 D57 -1.11305 -0.00025 -0.00007 -0.00157 -0.00164 -1.11468 D58 0.98350 -0.00025 -0.00012 -0.00160 -0.00173 0.98177 D59 3.07779 -0.00024 -0.00042 -0.00102 -0.00144 3.07635 D60 3.09218 0.00004 0.00094 -0.00198 -0.00103 3.09115 D61 -1.09446 0.00003 0.00088 -0.00201 -0.00112 -1.09559 D62 0.99983 0.00004 0.00059 -0.00142 -0.00083 0.99900 D63 2.35365 -0.00000 0.00101 -0.00538 -0.00438 2.34927 D64 -0.79238 -0.00002 0.00095 -0.00647 -0.00552 -0.79790 D65 -1.79495 -0.00003 0.00180 -0.00565 -0.00384 -1.79879 D66 1.34221 -0.00005 0.00175 -0.00673 -0.00498 1.33723 D67 0.29149 -0.00011 0.00108 -0.00549 -0.00441 0.28708 D68 -2.85454 -0.00013 0.00102 -0.00657 -0.00555 -2.86009 D69 -0.01417 0.00001 -0.00168 0.00347 0.00179 -0.01237 D70 3.13936 0.00002 -0.00112 0.00244 0.00132 3.14068 D71 3.10110 -0.00001 -0.00022 0.00050 0.00028 3.10138 D72 -0.02856 -0.00000 0.00034 -0.00054 -0.00019 -0.02875 D73 2.85105 -0.00000 0.00046 -0.00085 -0.00039 2.85066 D74 -0.28826 -0.00000 0.00057 -0.00104 -0.00047 -0.28873 D75 -0.30306 -0.00001 -0.00013 0.00024 0.00011 -0.30295 D76 2.84081 -0.00001 -0.00002 0.00005 0.00003 2.84084 D77 3.13332 -0.00000 0.00026 -0.00038 -0.00011 3.13321 D78 -0.02816 -0.00000 0.00044 -0.00066 -0.00022 -0.02838 D79 -0.01054 -0.00000 0.00015 -0.00019 -0.00003 -0.01057 D80 3.11117 -0.00000 0.00033 -0.00047 -0.00014 3.11103 D81 -3.13667 0.00000 -0.00025 0.00035 0.00010 -3.13656 D82 -0.00400 -0.00000 -0.00031 0.00032 0.00001 -0.00398 D83 0.00716 0.00000 -0.00014 0.00017 0.00003 0.00718 D84 3.13983 -0.00000 -0.00020 0.00013 -0.00007 3.13976 D85 0.00681 -0.00000 -0.00003 0.00003 -0.00001 0.00681 D86 3.13820 0.00000 0.00002 -0.00001 0.00001 3.13821 D87 -3.11511 0.00000 -0.00021 0.00031 0.00010 -3.11501 D88 0.01627 0.00000 -0.00016 0.00027 0.00012 0.01639 D89 3.13797 0.00001 -0.00012 0.00025 0.00013 3.13810 D90 0.00037 0.00000 -0.00010 0.00015 0.00005 0.00043 D91 0.00654 0.00000 -0.00017 0.00028 0.00011 0.00665 D92 -3.13106 -0.00000 -0.00015 0.00019 0.00004 -3.13102 D93 -3.14130 -0.00001 0.00013 -0.00026 -0.00013 -3.14143 D94 0.00407 -0.00000 0.00018 -0.00026 -0.00008 0.00399 D95 -0.00370 -0.00000 0.00011 -0.00017 -0.00006 -0.00376 D96 -3.14152 0.00000 0.00016 -0.00017 -0.00000 -3.14152 D97 -0.00013 0.00000 0.00001 0.00001 0.00002 -0.00011 D98 -3.13274 0.00001 0.00007 0.00005 0.00011 -3.13263 D99 3.13767 -0.00000 -0.00004 0.00000 -0.00004 3.13764 D100 0.00506 0.00000 0.00002 0.00004 0.00006 0.00511 D101 -3.10286 -0.00001 0.00058 -0.00092 -0.00034 -3.10320 D102 0.03235 0.00004 0.00133 -0.00110 0.00023 0.03258 D103 0.00241 -0.00010 -0.00104 -0.00044 -0.00148 0.00093 D104 3.13762 -0.00005 -0.00029 -0.00062 -0.00091 3.13671 D105 -0.02972 0.00013 0.00125 -0.00019 0.00105 -0.02867 D106 3.10196 -0.00002 -0.00073 0.00093 0.00020 3.10216 D107 -3.13416 0.00023 0.00291 -0.00070 0.00221 -3.13196 D108 -0.00248 0.00008 0.00093 0.00042 0.00136 -0.00113 D109 3.13877 0.00004 0.00033 0.00019 0.00053 3.13930 D110 -0.00069 0.00005 0.00039 0.00029 0.00067 -0.00001 D111 0.00361 -0.00001 -0.00043 0.00038 -0.00005 0.00356 D112 -3.13585 0.00000 -0.00037 0.00047 0.00010 -3.13575 D113 -3.14056 0.00004 0.00049 0.00001 0.00049 -3.14007 D114 0.00088 -0.00001 -0.00009 0.00009 0.00001 0.00089 D115 -0.00111 0.00003 0.00043 -0.00008 0.00035 -0.00077 D116 3.14033 -0.00002 -0.00015 0.00000 -0.00014 3.14019 D117 0.00108 -0.00005 -0.00055 0.00005 -0.00049 0.00059 D118 -3.14129 -0.00007 -0.00104 0.00037 -0.00067 3.14122 D119 -3.14036 -0.00000 0.00003 -0.00003 -0.00000 -3.14036 D120 0.00046 -0.00003 -0.00046 0.00028 -0.00018 0.00027 D121 3.13257 -0.00015 -0.00208 0.00087 -0.00121 3.13136 D122 0.00073 -0.00001 -0.00014 -0.00023 -0.00037 0.00036 D123 -0.00826 -0.00013 -0.00160 0.00056 -0.00104 -0.00929 D124 -3.14010 0.00002 0.00035 -0.00054 -0.00020 -3.14029 Item Value Threshold Converged? Maximum Force 0.000656 0.000002 NO RMS Force 0.000154 0.000001 NO Maximum Displacement 0.052338 0.000006 NO RMS Displacement 0.011242 0.000004 NO Predicted change in Energy=-1.647375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000347 7.969425 6.700238 2 9 0 -2.016025 10.799135 2.825528 3 9 0 2.459607 9.478646 0.051744 4 8 0 1.046754 8.392319 4.504039 5 7 0 1.086276 11.154089 5.099394 6 7 0 2.106172 10.868415 5.935271 7 7 0 2.714374 12.472333 4.459516 8 7 0 -0.529526 7.364172 6.475538 9 7 0 3.822447 4.281666 11.914253 10 6 0 3.054881 11.685889 5.513122 11 6 0 1.466854 12.102454 4.225418 12 6 0 -0.143964 10.402426 5.144830 13 6 0 -0.085970 9.167478 4.203182 14 6 0 -1.390008 8.323605 4.371393 15 6 0 -1.382653 7.102641 3.444388 16 6 0 -1.521011 7.872853 5.798021 17 6 0 -2.204656 7.285143 8.056604 18 6 0 -0.889214 7.032607 7.761858 19 6 0 3.020623 4.751184 11.214293 20 6 0 0.112102 6.451853 8.662651 21 6 0 -0.091027 6.418152 10.050553 22 6 0 0.857464 5.858031 10.891631 23 6 0 2.037583 5.325983 10.350936 24 6 0 2.256301 5.361354 8.966459 25 6 0 1.298265 5.920771 8.134531 26 6 0 0.060357 9.645646 2.767740 27 6 0 1.200472 9.324525 2.031322 28 6 0 1.347049 9.803013 0.737285 29 6 0 0.391147 10.603717 0.128330 30 6 0 -0.751717 10.930476 0.852591 31 6 0 -0.896190 10.451050 2.145534 32 1 0 4.025857 11.719522 5.988587 33 1 0 0.811667 12.489116 3.457903 34 1 0 0.848747 7.942420 5.350595 35 1 0 -2.244060 8.960571 4.126678 36 1 0 -2.743507 7.087507 8.972695 37 1 0 -0.989176 6.849362 10.481380 38 1 0 0.696637 5.837453 11.964538 39 1 0 3.170530 4.948610 8.552359 40 1 0 1.458889 5.943084 7.062025 41 1 0 1.969229 8.706041 2.477758 42 1 0 0.540094 10.960812 -0.884947 43 1 0 -1.531915 11.553144 0.427607 44 1 0 -0.971952 11.058709 4.874615 45 1 0 -0.277725 10.075715 6.177277 46 1 0 -0.504585 6.484604 3.645370 47 1 0 -2.280083 6.498270 3.599439 48 1 0 -1.354424 7.417024 2.397884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897911 0.000000 3 F 8.734490 5.428522 0.000000 4 O 4.623977 4.241554 4.795747 0.000000 5 N 5.422663 3.862736 5.492897 2.825488 0.000000 6 N 5.921643 5.164088 6.055763 3.049891 1.349254 7 N 7.612822 5.276948 5.334372 4.407885 2.190415 8 N 2.553777 5.227926 7.393987 2.725537 4.343737 9 N 9.345375 12.616262 13.022482 8.917018 10.057790 10 C 7.203273 5.807201 5.920551 3.987283 2.080718 11 C 6.569822 3.973510 5.028865 3.744224 1.344645 12 C 4.061738 3.006851 5.794089 2.422592 1.442411 13 C 4.020475 2.878428 4.879674 1.405151 2.474667 14 C 2.853446 2.984936 5.900256 2.441337 3.830614 15 C 3.737487 3.801081 5.649637 2.947567 5.024827 16 C 1.735442 4.200461 7.172418 2.921926 4.248827 17 C 1.714962 6.304592 9.520745 4.941481 5.877421 18 C 2.541958 6.310609 8.754631 4.026186 5.289413 19 C 8.184489 11.502909 12.135326 7.885527 9.062609 20 C 3.980129 7.582861 9.424435 4.683272 5.979702 21 C 4.700553 8.666003 10.763295 5.996307 6.951914 22 C 6.075234 9.886023 11.540314 6.874575 7.851789 23 C 6.759890 10.149822 11.112878 6.676104 7.902562 24 C 6.290480 9.248419 9.821688 5.528376 7.062501 25 C 4.973153 7.935267 8.907223 4.399123 6.053480 26 C 5.257582 2.375971 3.627799 2.357656 2.960493 27 C 6.425104 3.626444 2.351148 2.647068 3.573991 28 C 7.603862 4.082069 1.346464 4.033444 4.573992 29 C 7.850587 3.620434 2.355881 4.946406 5.049515 30 C 6.929584 2.346956 3.614107 4.796854 4.632878 31 C 5.597435 1.355576 4.073192 3.684556 3.626255 32 H 7.996075 6.881598 6.536113 4.706295 3.122742 33 H 6.743278 3.354367 4.835345 4.234786 2.133589 34 H 4.078945 4.769036 5.747406 0.978914 3.230223 35 H 2.859643 2.263914 6.244835 3.360769 4.104733 36 H 2.451083 7.217553 10.600628 6.003125 6.797558 37 H 4.426780 8.675667 11.295332 6.500333 7.197496 38 H 6.776861 10.747014 12.580977 7.893603 8.691871 39 H 7.115855 9.691521 9.658523 5.723499 7.401016 40 H 4.911388 7.321486 7.914902 3.565376 5.580801 41 H 6.562670 4.514891 2.592862 2.248376 3.693984 42 H 8.889215 4.508604 2.599757 5.991246 6.012321 43 H 7.371923 2.559867 4.514096 5.766945 5.370267 44 H 4.122010 2.314351 6.126359 3.364838 2.072661 45 H 3.481755 3.844378 6.735846 2.718049 2.045781 46 H 4.214943 4.644542 5.537586 2.604485 5.142870 47 H 3.506855 4.377911 6.628231 3.933646 5.937919 48 H 4.639447 3.472646 4.929654 3.339573 5.217358 6 7 8 9 10 6 N 0.000000 7 N 2.262812 0.000000 8 N 4.417975 6.378130 0.000000 9 N 9.059751 11.130497 7.617161 0.000000 10 C 1.321561 1.358133 5.696618 9.817645 0.000000 11 C 2.203447 1.322089 5.612476 11.217474 2.086513 12 C 2.430031 3.595033 3.339226 9.950940 3.466341 13 C 3.270902 4.339320 2.934665 9.930131 4.233590 14 C 4.598374 5.836580 2.467461 10.020065 5.689072 15 C 5.705914 6.830060 3.159761 10.333904 6.706529 16 C 4.706239 6.394161 1.304158 8.880173 5.963154 17 C 5.993591 8.002678 2.304795 7.760689 7.314274 18 C 5.198286 7.313134 1.376202 6.856370 6.501210 19 C 8.131716 10.263379 6.472022 1.163319 8.977453 20 C 5.560659 7.790016 2.455092 5.389739 6.780458 21 C 6.447330 8.705348 3.723972 4.832518 7.631125 22 C 7.157424 9.411122 4.867657 3.510243 8.229273 23 C 7.086702 9.286398 5.075724 2.592354 8.055293 24 C 6.287953 8.431393 4.239906 3.508280 7.250035 25 C 5.474362 7.644218 2.859456 4.831610 6.572220 26 C 3.964060 4.230375 4.393273 11.250969 4.546085 27 C 4.294730 4.254024 5.156252 11.400768 4.597587 28 C 5.360075 4.780152 6.511299 12.709740 5.410225 29 C 6.060688 5.258164 7.185356 13.807612 6.104307 30 C 5.831382 5.234598 6.662238 13.692699 6.064766 31 C 4.852883 4.740915 5.330309 12.480173 5.336332 32 H 2.100575 2.150528 6.321211 9.511918 1.081662 33 H 3.231063 2.150303 6.096718 12.162931 3.146602 34 H 3.237964 4.979428 1.870696 8.082427 4.348219 35 H 5.082852 6.085172 3.317417 10.924330 6.117872 36 H 6.858614 8.896832 3.348739 7.722516 8.169154 37 H 6.811833 9.033102 4.064859 5.638963 8.026829 38 H 7.978058 10.218525 5.827819 3.491946 9.021435 39 H 6.559427 8.577054 4.882473 3.488860 7.391973 40 H 5.093862 7.140056 2.513415 5.647197 6.158418 41 H 4.080320 4.320598 4.901697 10.585695 4.389940 42 H 6.998322 5.964518 8.261757 14.805551 6.912682 43 H 6.636181 5.927240 7.424940 14.611182 6.849729 44 H 3.261295 3.969841 4.050716 10.884442 4.125097 45 H 2.523867 4.200850 2.739494 9.126626 3.760323 46 H 5.592628 6.846709 2.963800 9.589085 6.573558 47 H 6.617666 7.834141 3.476518 10.549424 7.683451 48 H 6.033318 6.808935 4.160590 11.277932 6.882579 11 12 13 14 15 11 C 0.000000 12 C 2.515978 0.000000 13 C 3.320518 1.554079 0.000000 14 C 4.739480 2.544077 1.562348 0.000000 15 C 5.807567 3.913367 2.553568 1.533019 0.000000 16 C 5.412018 2.953245 2.505775 1.501867 2.480314 17 C 7.166901 4.737335 4.783397 3.914440 4.688447 18 C 6.615196 4.331272 4.226944 3.662339 4.346140 19 C 10.261566 8.876347 8.849308 8.890509 9.235238 20 C 7.311202 5.296004 5.225009 4.916776 5.467000 21 C 8.286765 6.320076 6.461468 6.129515 6.765961 22 C 9.154374 7.394600 7.521825 7.324185 7.875824 23 C 9.152500 7.591637 7.553902 7.515920 7.909167 24 C 8.279077 6.765983 6.531586 6.571539 6.838664 25 C 7.315927 5.577058 5.283249 5.211682 5.530061 26 C 3.184174 2.503002 1.520049 2.534375 3.001168 27 C 3.549917 3.558555 2.529145 3.631579 3.688640 28 C 4.179576 4.691361 3.803930 4.784022 4.698052 29 C 4.493272 5.048974 4.346820 5.135661 5.138107 30 C 4.203755 4.367094 3.844195 4.425512 4.665599 31 C 3.554860 3.092570 2.556938 3.118386 3.624295 32 H 3.131117 4.453546 5.158267 6.593873 7.552518 33 H 1.080674 2.848373 3.520578 4.799304 5.816300 34 H 4.353615 2.660723 1.921203 2.473087 3.052540 35 H 4.863338 2.743353 2.169335 1.093168 2.158575 36 H 8.087860 5.692001 5.842692 4.952967 5.693359 37 H 8.530189 6.466639 6.753163 6.298095 7.052533 38 H 9.986863 8.249485 8.481756 8.257777 8.860987 39 H 8.532432 7.234723 6.878879 7.047664 7.173749 40 H 6.781168 5.111801 4.577804 4.585040 4.744073 41 H 3.852573 3.802181 2.722839 3.875124 3.839320 42 H 5.317712 6.094090 5.431119 6.189447 6.109466 43 H 4.870085 5.050025 4.694372 5.099364 5.378683 44 H 2.731050 1.090545 2.193750 2.812258 4.226666 45 H 3.310737 1.091137 2.181448 2.751050 4.186731 46 H 5.981911 4.210434 2.772040 2.166335 1.092413 47 H 6.770396 4.711016 3.507608 2.172555 1.093017 48 H 5.766520 4.233622 2.816411 2.172072 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.431867 0.000000 18 C 2.227519 1.371510 0.000000 19 C 7.727048 6.610257 5.693068 0.000000 20 C 3.590600 2.535554 1.466743 4.226423 0.000000 21 C 4.716465 3.032315 2.500555 3.716913 1.403092 22 C 5.971727 4.410284 3.771735 2.451220 2.424158 23 C 6.314996 5.205656 4.264039 1.429038 2.797385 24 C 5.533057 4.942564 3.760108 2.451378 2.424681 25 C 4.149485 3.760059 2.481961 3.717443 1.402834 26 C 3.850470 6.218871 5.715845 10.201137 6.704698 27 C 4.868454 7.215124 6.516036 10.418991 7.308305 28 C 6.128811 8.516262 7.875319 11.751150 8.692916 29 C 6.577185 8.978233 8.524254 12.808781 9.494761 30 C 5.864993 8.203492 7.934120 12.640374 9.044406 31 C 4.514218 6.831970 6.574869 11.404924 7.712525 32 H 6.752845 7.922103 7.019229 8.767909 7.086355 33 H 5.676920 7.571499 7.154755 11.176612 8.001708 34 H 2.412630 4.132526 3.108449 7.020256 3.705961 35 H 2.121159 4.272346 4.332112 9.781110 5.693876 36 H 3.491393 1.081038 2.215298 6.611230 2.941885 37 H 4.823302 2.747150 2.727521 4.584539 2.163007 38 H 6.861979 5.077918 4.648207 2.672781 3.409050 39 H 6.176417 5.881988 4.631355 2.673452 3.409675 40 H 3.768490 4.026397 2.681494 4.593579 2.152832 41 H 4.888775 7.110823 6.236409 9.647454 6.839823 42 H 7.644978 10.049653 9.604215 13.824041 10.567427 43 H 6.510454 8.767555 8.639419 13.540490 9.825575 44 H 3.362116 5.087674 4.955050 9.793725 6.061973 45 H 2.557772 3.877142 3.485014 8.037491 4.411510 46 H 2.755769 4.794798 4.170578 8.527628 5.055144 47 H 2.701745 4.526718 4.421060 9.441176 5.600073 48 H 3.434598 5.723758 5.397816 10.196902 6.506117 21 22 23 24 25 21 C 0.000000 22 C 1.385923 0.000000 23 C 2.411232 1.402892 0.000000 24 C 2.793212 2.430992 1.402094 0.000000 25 C 2.418400 2.792820 2.410978 1.386681 0.000000 26 C 7.967371 8.998834 8.948395 7.848659 6.649027 27 C 8.626879 9.520468 9.268499 8.057147 6.988868 28 C 10.013106 10.904738 10.627460 9.395444 8.354246 29 C 10.779701 11.772325 11.621829 10.443835 9.319448 30 C 10.266453 11.362283 11.375811 10.290682 9.073380 31 C 8.910773 10.033212 10.109498 9.075694 7.823500 32 H 7.845560 8.272582 7.991286 7.240535 6.757984 33 H 9.007468 9.961611 10.016349 9.123384 8.077796 34 H 5.029530 5.920121 5.767363 4.660212 3.469788 35 H 6.796450 8.062865 8.383560 7.525363 6.152344 36 H 2.940317 4.261563 5.278383 5.289397 4.289489 37 H 1.085461 2.135678 3.391012 3.878437 3.406225 38 H 2.149643 1.085089 2.159502 3.412873 3.877867 39 H 3.878387 3.413138 2.158902 1.085196 2.150593 40 H 3.399886 3.877477 3.395973 2.145027 1.084696 41 H 8.174736 8.952119 8.568336 7.305654 6.340899 42 H 11.858297 12.838492 12.658547 11.460780 10.359914 43 H 11.002063 12.150689 12.247094 11.207178 9.956417 44 H 7.007220 8.160778 8.480067 7.721701 6.494563 45 H 5.330562 6.426713 6.733501 6.035398 4.855734 46 H 6.418863 7.399734 7.264271 6.099030 4.870394 47 H 6.812874 7.964306 8.099334 7.118726 5.805613 48 H 7.820311 8.914407 8.895460 7.772342 6.494972 26 27 28 29 30 26 C 0.000000 27 C 1.394738 0.000000 28 C 2.408960 1.387431 0.000000 29 C 2.827332 2.431608 1.387697 0.000000 30 C 2.445004 2.789180 2.385223 1.391929 0.000000 31 C 1.396710 2.382875 2.726763 2.397844 1.386514 32 H 5.513620 5.420218 6.198806 6.985611 7.058772 33 H 3.020946 3.492985 3.860512 3.849368 3.414847 34 H 3.192754 3.612686 4.999274 5.879112 5.632229 35 H 2.761589 4.048182 5.009366 5.062710 4.102103 36 H 7.273734 8.291073 9.587941 10.020609 9.201724 37 H 8.271697 9.073284 10.446501 11.098924 10.460662 38 H 9.974381 10.539559 11.924760 12.763480 12.309020 39 H 8.074474 8.096523 9.379002 10.519955 10.509669 40 H 5.840013 6.067034 7.410391 8.422453 8.265466 41 H 2.147264 1.082966 2.149349 3.407541 3.872057 42 H 3.911768 3.408541 2.150189 1.084634 2.165349 43 H 3.413225 3.873575 3.383385 2.165444 1.084913 44 H 2.738856 3.976322 4.906326 4.959060 4.030089 45 H 3.453144 4.465232 5.683992 6.108677 5.413646 46 H 3.328901 3.684769 4.785117 5.489900 5.256088 47 H 4.009409 4.749840 5.680611 6.003229 5.433739 48 H 2.665550 3.209427 3.968436 4.284029 3.885296 31 32 33 34 35 31 C 0.000000 32 H 6.372176 0.000000 33 H 2.965266 4.162650 0.000000 34 H 4.428369 4.976702 4.925049 0.000000 35 H 2.821916 7.098617 4.715438 3.478514 0.000000 36 H 7.831739 8.728388 8.498799 5.172502 5.219359 37 H 9.081142 8.309885 9.185809 5.558569 6.812795 38 H 10.965182 9.021885 10.799106 6.942497 8.934966 39 H 9.373498 7.290388 9.400901 4.960329 8.062274 40 H 7.073899 6.411617 7.500609 2.701594 5.606543 41 H 3.371358 5.063270 4.075818 3.176758 4.531614 42 H 3.392135 7.744137 4.611921 6.934547 6.071973 43 H 2.137763 7.863906 3.943491 6.552915 4.572932 44 H 2.796940 5.162916 2.689690 3.640434 2.565122 45 H 4.096136 4.610696 3.795560 2.550155 3.052044 46 H 4.258586 7.308894 6.149945 2.620024 3.063959 47 H 4.433224 8.528445 6.743085 3.865449 2.518373 48 H 3.078794 7.768659 5.616201 3.721358 2.482482 36 37 38 39 40 36 H 0.000000 37 H 2.326052 0.000000 38 H 4.727404 2.462861 0.000000 39 H 6.302967 4.963580 4.307337 0.000000 40 H 4.756101 4.301900 4.962541 2.477859 0.000000 41 H 8.186192 8.732547 9.992361 7.243078 5.376791 42 H 11.088626 12.183434 13.834108 11.494716 9.443312 43 H 9.717428 11.112987 13.066612 11.477998 9.188754 44 H 5.975209 7.011042 8.961736 8.247379 6.071522 45 H 4.777429 5.425939 7.239104 6.619568 4.569163 46 H 5.810048 6.862864 8.430320 6.320148 3.977688 47 H 5.425297 7.010764 8.903506 7.526090 5.126173 48 H 6.728022 8.111631 9.910740 8.027816 5.642822 41 42 43 44 45 41 H 0.000000 42 H 4.293507 0.000000 43 H 4.956524 2.523267 0.000000 44 H 4.464361 5.955536 4.509313 0.000000 45 H 4.539961 7.164302 6.067495 1.773459 0.000000 46 H 3.523897 6.453802 6.090937 4.759402 4.399783 47 H 4.918239 6.926571 6.014318 4.912727 4.842809 48 H 3.565756 5.188892 4.584865 4.420673 4.744653 46 47 48 46 H 0.000000 47 H 1.776145 0.000000 48 H 1.774220 1.773327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326330 0.0738524 0.0661708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0848380641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0304285452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.009778 0.001962 -0.001711 Rot= 1.000000 -0.000041 -0.000100 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2394 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2253 851. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365533 A.U. after 8 cycles NFock= 8 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 0.000111999 0.000165487 0.000102325 2 9 -0.000004974 0.000042667 0.000023016 3 9 -0.000041378 0.000018560 0.000033687 4 8 0.000033079 0.000023945 -0.000016895 5 7 0.000027823 -0.000132311 0.000026278 6 7 -0.000019867 0.000040111 -0.000103751 7 7 -0.000056383 -0.000009642 0.000045843 8 7 0.000143674 -0.000027930 0.000035176 9 7 -0.000023275 0.000025454 0.000135668 10 6 0.000123673 0.000010770 0.000038677 11 6 -0.000004890 0.000108801 -0.000040771 12 6 -0.000027969 0.000180810 0.000055886 13 6 0.000145134 -0.000096666 0.000097010 14 6 -0.000133846 -0.000048620 -0.000014370 15 6 0.000002281 -0.000010333 -0.000046048 16 6 -0.000226266 -0.000128558 -0.000012862 17 6 -0.000057954 -0.000158007 0.000013504 18 6 -0.000045904 0.000149231 -0.000036509 19 6 0.000046597 -0.000046493 -0.000300877 20 6 -0.000051199 0.000029899 0.000009147 21 6 -0.000029396 0.000004572 0.000136345 22 6 -0.000126170 0.000062348 0.000031512 23 6 -0.000009318 0.000021816 0.000117155 24 6 0.000044307 -0.000009422 -0.000090005 25 6 0.000122725 -0.000060632 -0.000034608 26 6 -0.000000334 0.000048276 -0.000001502 27 6 -0.000010168 0.000007605 0.000011370 28 6 0.000121161 -0.000046341 -0.000096610 29 6 -0.000072429 0.000043876 0.000051917 30 6 -0.000007676 0.000014921 -0.000014618 31 6 0.000039648 -0.000070258 -0.000073490 32 1 0.000001904 -0.000001256 0.000013543 33 1 -0.000005355 -0.000031097 0.000009580 34 1 0.000004382 -0.000008961 -0.000042424 35 1 0.000006770 -0.000109617 0.000019278 36 1 -0.000022518 -0.000026805 0.000001438 37 1 0.000011539 -0.000013080 0.000012645 38 1 -0.000036605 0.000013112 0.000010357 39 1 0.000017339 -0.000002805 -0.000031963 40 1 0.000024780 -0.000000707 -0.000003427 41 1 -0.000000556 -0.000003704 0.000012062 42 1 0.000007213 -0.000000087 -0.000010690 43 1 0.000002749 -0.000001903 0.000000052 44 1 -0.000009407 -0.000046762 0.000001700 45 1 -0.000055746 0.000039107 -0.000037815 46 1 0.000002042 0.000000576 -0.000000803 47 1 0.000035177 0.000039014 -0.000002593 48 1 0.000003591 0.000001042 -0.000032542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300877 RMS 0.000067522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275028 RMS 0.000043260 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.53D-05 DEPred=-1.65D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.1213D-01 1.0529D-01 Trust test= 9.31D-01 RLast= 3.51D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00328 0.00480 0.00767 0.00842 Eigenvalues --- 0.01134 0.01204 0.01299 0.01512 0.01665 Eigenvalues --- 0.01695 0.01801 0.01812 0.01992 0.02044 Eigenvalues --- 0.02067 0.02127 0.02134 0.02137 0.02168 Eigenvalues --- 0.02170 0.02181 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02223 0.02229 0.02240 0.02244 Eigenvalues --- 0.02256 0.02295 0.02369 0.02429 0.02489 Eigenvalues --- 0.02540 0.02737 0.03600 0.04527 0.04821 Eigenvalues --- 0.05048 0.05434 0.05550 0.05609 0.05634 Eigenvalues --- 0.05931 0.06831 0.08259 0.09406 0.12561 Eigenvalues --- 0.15635 0.15948 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16082 0.16337 0.17418 Eigenvalues --- 0.18654 0.19286 0.20952 0.21792 0.22016 Eigenvalues --- 0.22421 0.22861 0.23207 0.23529 0.23683 Eigenvalues --- 0.23937 0.24158 0.24564 0.24893 0.24989 Eigenvalues --- 0.24995 0.24999 0.25029 0.25356 0.25870 Eigenvalues --- 0.26639 0.28055 0.29143 0.30048 0.30331 Eigenvalues --- 0.30581 0.32457 0.33379 0.34440 0.34450 Eigenvalues --- 0.34552 0.34588 0.34738 0.34930 0.35283 Eigenvalues --- 0.35359 0.35370 0.35392 0.35424 0.35440 Eigenvalues --- 0.35641 0.35880 0.35900 0.36029 0.36151 Eigenvalues --- 0.39256 0.41052 0.41506 0.41891 0.42328 Eigenvalues --- 0.43006 0.43459 0.44585 0.45356 0.46339 Eigenvalues --- 0.46555 0.46681 0.46854 0.46917 0.47472 Eigenvalues --- 0.47773 0.47860 0.48364 0.49695 0.52268 Eigenvalues --- 0.52694 0.53731 0.54271 0.56094 0.59527 Eigenvalues --- 0.64012 0.64400 1.26008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.10384409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29416 -0.04553 0.07806 -0.15489 -0.08910 RFO-DIIS coefs: -0.00769 -0.07501 Iteration 1 RMS(Cart)= 0.00528115 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27951 0.00001 -0.00056 0.00024 -0.00031 3.27920 R2 3.24081 -0.00002 0.00024 -0.00013 0.00010 3.24091 R3 2.56167 0.00003 0.00019 0.00001 0.00020 2.56187 R4 2.54445 -0.00006 -0.00011 -0.00010 -0.00020 2.54425 R5 2.65535 0.00001 -0.00019 -0.00008 -0.00028 2.65508 R6 1.84988 -0.00003 0.00009 -0.00011 -0.00002 1.84986 R7 2.54972 -0.00001 -0.00035 0.00031 -0.00003 2.54969 R8 2.54101 0.00005 0.00020 -0.00013 0.00007 2.54108 R9 2.72576 0.00006 -0.00048 0.00022 -0.00026 2.72550 R10 2.49739 0.00003 0.00005 0.00005 0.00010 2.49749 R11 2.56650 0.00001 -0.00017 0.00005 -0.00012 2.56638 R12 2.49839 0.00002 -0.00045 0.00041 -0.00004 2.49835 R13 2.46450 0.00006 0.00000 0.00011 0.00012 2.46462 R14 2.60064 -0.00000 -0.00019 0.00012 -0.00007 2.60057 R15 2.19836 0.00006 -0.00015 0.00008 -0.00007 2.19829 R16 2.04404 0.00001 -0.00010 0.00014 0.00004 2.04408 R17 2.04218 -0.00002 0.00008 -0.00005 0.00003 2.04221 R18 2.93678 0.00012 -0.00074 0.00063 -0.00011 2.93667 R19 2.06083 -0.00002 0.00028 -0.00019 0.00009 2.06093 R20 2.06195 -0.00004 0.00029 -0.00020 0.00009 2.06204 R21 2.95241 0.00023 -0.00095 0.00115 0.00020 2.95261 R22 2.87248 0.00008 -0.00015 0.00036 0.00021 2.87269 R23 2.89699 0.00002 0.00006 -0.00002 0.00004 2.89703 R24 2.83812 0.00010 -0.00069 0.00078 0.00009 2.83821 R25 2.06579 -0.00007 0.00016 -0.00019 -0.00003 2.06575 R26 2.06436 -0.00000 -0.00001 -0.00000 -0.00001 2.06435 R27 2.06550 -0.00005 0.00017 -0.00020 -0.00003 2.06547 R28 2.06561 0.00003 -0.00009 0.00014 0.00005 2.06565 R29 2.59178 -0.00000 0.00008 -0.00008 0.00000 2.59178 R30 2.04287 0.00002 -0.00006 0.00008 0.00002 2.04288 R31 2.77174 -0.00002 -0.00002 -0.00006 -0.00008 2.77166 R32 2.70049 -0.00008 0.00035 -0.00029 0.00006 2.70055 R33 2.65146 0.00010 -0.00035 0.00033 -0.00002 2.65144 R34 2.65097 0.00014 -0.00048 0.00048 -0.00001 2.65097 R35 2.61902 -0.00008 0.00012 -0.00023 -0.00011 2.61891 R36 2.05122 -0.00001 0.00007 -0.00004 0.00003 2.05125 R37 2.65108 0.00016 -0.00041 0.00049 0.00008 2.65116 R38 2.05052 0.00002 -0.00001 0.00006 0.00005 2.05057 R39 2.64957 0.00007 -0.00026 0.00024 -0.00002 2.64955 R40 2.62045 -0.00009 0.00017 -0.00027 -0.00009 2.62036 R41 2.05072 0.00003 -0.00006 0.00011 0.00005 2.05077 R42 2.04978 0.00001 0.00003 0.00000 0.00003 2.04981 R43 2.63567 0.00002 -0.00020 0.00016 -0.00005 2.63563 R44 2.63940 0.00000 0.00012 -0.00008 0.00004 2.63944 R45 2.62187 0.00005 -0.00007 0.00018 0.00011 2.62197 R46 2.04651 0.00001 -0.00002 0.00000 -0.00002 2.04649 R47 2.62237 0.00005 -0.00020 0.00019 -0.00002 2.62235 R48 2.63036 -0.00003 0.00014 -0.00010 0.00003 2.63040 R49 2.04966 0.00001 -0.00007 0.00005 -0.00001 2.04965 R50 2.62013 -0.00001 -0.00009 0.00001 -0.00009 2.62005 R51 2.05019 -0.00000 0.00004 -0.00002 0.00002 2.05021 A1 1.56426 0.00005 -0.00026 0.00044 0.00018 1.56444 A2 1.85005 0.00002 0.00114 -0.00101 0.00013 1.85018 A3 1.91564 -0.00005 0.00047 -0.00074 -0.00027 1.91536 A4 2.11164 0.00005 0.00036 0.00050 0.00085 2.11249 A5 2.25159 -0.00001 -0.00065 0.00026 -0.00039 2.25120 A6 1.78623 0.00008 -0.00093 0.00143 0.00051 1.78674 A7 1.78435 0.00005 -0.00058 0.00102 0.00044 1.78480 A8 1.96151 -0.00005 0.00002 -0.00003 -0.00001 1.96150 A9 2.01088 -0.00008 0.00096 -0.00155 -0.00059 2.01029 A10 2.12144 0.00003 -0.00051 0.00077 0.00026 2.12170 A11 2.15084 0.00005 -0.00045 0.00078 0.00033 2.15117 A12 1.92762 -0.00001 0.00007 -0.00015 -0.00008 1.92754 A13 2.14406 -0.00002 0.00039 -0.00038 0.00001 2.14407 A14 2.21147 0.00003 -0.00045 0.00053 0.00008 2.21155 A15 1.94249 -0.00001 0.00045 -0.00042 0.00003 1.94251 A16 1.90303 0.00002 -0.00072 0.00041 -0.00032 1.90271 A17 1.86544 0.00002 0.00015 0.00045 0.00060 1.86604 A18 1.93522 -0.00001 -0.00030 -0.00015 -0.00044 1.93478 A19 1.91768 -0.00000 -0.00019 0.00029 0.00009 1.91777 A20 1.89818 -0.00002 0.00064 -0.00056 0.00008 1.89826 A21 1.91635 0.00002 -0.00021 0.00059 0.00038 1.91674 A22 1.93032 0.00001 -0.00060 0.00063 0.00003 1.93035 A23 1.87353 -0.00002 0.00022 -0.00035 -0.00014 1.87339 A24 1.91010 0.00002 -0.00021 0.00035 0.00014 1.91024 A25 1.90267 -0.00004 0.00035 -0.00068 -0.00033 1.90234 A26 1.93043 0.00000 0.00047 -0.00057 -0.00010 1.93033 A27 1.94022 -0.00009 0.00032 -0.00057 -0.00025 1.93997 A28 1.91472 0.00003 -0.00136 0.00149 0.00013 1.91485 A29 1.88943 0.00005 0.00025 -0.00016 0.00009 1.88952 A30 1.91323 0.00008 -0.00081 0.00078 -0.00004 1.91320 A31 1.90970 -0.00002 0.00079 -0.00084 -0.00005 1.90965 A32 1.89587 -0.00005 0.00086 -0.00073 0.00013 1.89600 A33 1.92111 0.00000 -0.00030 0.00000 -0.00030 1.92082 A34 1.92908 -0.00003 0.00035 -0.00025 0.00010 1.92918 A35 1.92835 0.00001 0.00010 0.00006 0.00016 1.92851 A36 1.89761 0.00001 -0.00010 0.00014 0.00004 1.89765 A37 1.89452 -0.00000 -0.00020 0.00008 -0.00012 1.89440 A38 1.89236 0.00000 0.00015 -0.00002 0.00013 1.89249 A39 1.98197 -0.00003 0.00033 -0.00040 -0.00007 1.98190 A40 2.15494 0.00007 0.00102 -0.00015 0.00087 2.15581 A41 2.14627 -0.00004 -0.00133 0.00056 -0.00078 2.14548 A42 1.92677 -0.00006 0.00023 -0.00047 -0.00025 1.92652 A43 2.10819 0.00002 -0.00018 0.00026 0.00008 2.10828 A44 2.24789 0.00004 -0.00004 0.00025 0.00021 2.24810 A45 1.99017 0.00008 -0.00031 0.00044 0.00013 1.99030 A46 2.08404 -0.00008 0.00013 -0.00031 -0.00018 2.08386 A47 2.20893 -0.00000 0.00018 -0.00015 0.00003 2.20896 A48 2.11551 0.00001 0.00013 -0.00008 0.00006 2.11557 A49 2.08970 -0.00007 0.00012 -0.00026 -0.00014 2.08956 A50 2.07797 0.00006 -0.00025 0.00034 0.00009 2.07806 A51 2.10706 -0.00005 0.00018 -0.00024 -0.00006 2.10700 A52 2.09770 0.00004 -0.00031 0.00032 0.00001 2.09771 A53 2.07825 0.00000 0.00013 -0.00007 0.00006 2.07831 A54 2.08872 -0.00003 0.00024 -0.00019 0.00005 2.08877 A55 2.10167 -0.00002 0.00026 -0.00025 0.00001 2.10168 A56 2.09275 0.00005 -0.00051 0.00044 -0.00006 2.09269 A57 2.09251 0.00003 0.00022 -0.00004 0.00018 2.09269 A58 2.09370 -0.00010 0.00034 -0.00045 -0.00011 2.09359 A59 2.09697 0.00007 -0.00057 0.00049 -0.00007 2.09690 A60 2.08841 -0.00005 0.00043 -0.00035 0.00007 2.08848 A61 2.09280 0.00005 -0.00052 0.00043 -0.00009 2.09271 A62 2.10197 0.00000 0.00010 -0.00008 0.00002 2.10199 A63 2.10720 -0.00001 -0.00003 -0.00004 -0.00007 2.10712 A64 2.08249 0.00003 -0.00025 0.00028 0.00003 2.08252 A65 2.09346 -0.00002 0.00028 -0.00024 0.00005 2.09351 A66 2.10003 0.00001 -0.00041 0.00038 -0.00003 2.10000 A67 2.13667 0.00002 0.00021 -0.00018 0.00003 2.13670 A68 2.04585 -0.00003 0.00016 -0.00016 -0.00000 2.04584 A69 2.09372 0.00001 -0.00010 0.00011 0.00001 2.09372 A70 2.08760 -0.00002 -0.00005 -0.00013 -0.00018 2.08742 A71 2.10186 0.00000 0.00016 0.00002 0.00017 2.10203 A72 2.07040 0.00002 0.00001 0.00008 0.00009 2.07049 A73 2.07688 0.00002 -0.00016 0.00012 -0.00004 2.07684 A74 2.13590 -0.00004 0.00015 -0.00020 -0.00004 2.13586 A75 2.06315 0.00002 -0.00011 0.00013 0.00002 2.06318 A76 2.10056 -0.00002 -0.00001 -0.00010 -0.00011 2.10045 A77 2.11948 -0.00000 0.00011 -0.00003 0.00009 2.11956 A78 2.08242 -0.00001 0.00009 -0.00009 -0.00001 2.08242 A79 2.11924 0.00000 0.00007 0.00002 0.00009 2.11933 A80 2.08152 0.00000 -0.00016 0.00008 -0.00008 2.08143 A81 2.08330 -0.00001 0.00026 -0.00024 0.00002 2.08333 A82 2.05450 -0.00003 -0.00008 0.00003 -0.00005 2.05445 A83 2.14533 0.00004 -0.00018 0.00021 0.00002 2.14535 A84 3.14460 -0.00028 0.00224 -0.01209 -0.00985 3.13475 A85 3.14264 -0.00004 -0.00080 -0.00077 -0.00157 3.14106 D1 0.00284 -0.00009 -0.00111 -0.00195 -0.00306 -0.00022 D2 3.13932 -0.00004 0.00010 -0.00009 0.00001 3.13934 D3 0.00541 0.00010 0.00074 0.00234 0.00308 0.00849 D4 -3.11093 0.00004 0.00049 0.00088 0.00137 -3.10955 D5 1.27956 0.00005 0.00278 -0.00060 0.00218 1.28174 D6 -0.83015 -0.00000 0.00356 -0.00184 0.00173 -0.82843 D7 -2.93761 0.00000 0.00321 -0.00129 0.00192 -2.93570 D8 0.00876 0.00000 0.00001 -0.00024 -0.00024 0.00852 D9 3.05922 0.00002 0.00167 -0.00000 0.00168 3.06090 D10 -0.01030 -0.00001 0.00012 0.00002 0.00014 -0.01016 D11 3.14007 -0.00000 -0.00088 0.00019 -0.00069 3.13938 D12 -3.05131 -0.00003 -0.00182 -0.00025 -0.00206 -3.05338 D13 0.09906 -0.00002 -0.00282 -0.00008 -0.00290 0.09616 D14 -1.56069 0.00002 0.00224 0.00011 0.00235 -1.55834 D15 2.58227 0.00002 0.00281 0.00029 0.00311 2.58538 D16 0.53326 0.00002 0.00235 0.00050 0.00285 0.53611 D17 1.47045 0.00003 0.00436 0.00035 0.00470 1.47516 D18 -0.66978 0.00004 0.00493 0.00053 0.00546 -0.66432 D19 -2.71878 0.00004 0.00447 0.00074 0.00521 -2.71358 D20 -0.00473 0.00000 -0.00013 0.00041 0.00028 -0.00445 D21 3.12911 -0.00001 0.00023 -0.00026 -0.00003 3.12907 D22 -0.00114 -0.00001 0.00021 -0.00040 -0.00020 -0.00134 D23 -3.13483 -0.00000 -0.00016 0.00028 0.00011 -3.13472 D24 0.00678 0.00001 -0.00019 0.00022 0.00003 0.00681 D25 3.13917 0.00000 0.00087 0.00004 0.00090 3.14007 D26 -0.01033 0.00006 0.00116 0.00098 0.00214 -0.00820 D27 3.13633 0.00001 -0.00006 -0.00087 -0.00092 3.13541 D28 0.01481 0.00002 -0.00058 0.00091 0.00033 0.01514 D29 -3.13735 -0.00001 -0.00078 -0.00007 -0.00085 -3.13820 D30 0.94097 -0.00003 0.00135 0.00093 0.00228 0.94324 D31 3.06284 0.00002 0.00034 0.00231 0.00265 3.06549 D32 -1.10693 0.00001 0.00100 0.00141 0.00241 -1.10452 D33 3.06255 -0.00001 0.00053 0.00105 0.00158 3.06414 D34 -1.09877 0.00003 -0.00048 0.00244 0.00196 -1.09681 D35 1.01465 0.00003 0.00018 0.00154 0.00172 1.01637 D36 -1.12177 -0.00004 0.00101 0.00045 0.00146 -1.12031 D37 1.00010 -0.00000 0.00000 0.00183 0.00183 1.00193 D38 3.11352 -0.00001 0.00066 0.00093 0.00159 3.11511 D39 -1.04145 -0.00001 0.00202 -0.00060 0.00142 -1.04003 D40 1.07754 0.00005 0.00029 0.00101 0.00130 1.07884 D41 -3.13946 0.00004 0.00070 0.00088 0.00158 -3.13788 D42 3.12830 -0.00006 0.00280 -0.00197 0.00083 3.12913 D43 -1.03589 0.00000 0.00107 -0.00036 0.00071 -1.03518 D44 1.03029 -0.00002 0.00148 -0.00049 0.00099 1.03128 D45 1.03179 -0.00003 0.00221 -0.00100 0.00121 1.03300 D46 -3.13240 0.00003 0.00047 0.00061 0.00108 -3.13131 D47 -1.06621 0.00001 0.00089 0.00048 0.00136 -1.06485 D48 -0.03501 0.00001 0.00316 -0.00045 0.00271 -0.03230 D49 -3.13714 0.00001 0.00447 -0.00162 0.00285 -3.13429 D50 2.03983 0.00001 0.00323 -0.00032 0.00291 2.04274 D51 -1.06230 0.00001 0.00454 -0.00148 0.00305 -1.05925 D52 -2.14240 0.00002 0.00348 -0.00067 0.00281 -2.13959 D53 1.03865 0.00002 0.00479 -0.00183 0.00296 1.04161 D54 1.00518 0.00002 -0.00244 0.00173 -0.00071 1.00448 D55 3.10164 0.00001 -0.00253 0.00175 -0.00079 3.10085 D56 -1.08697 0.00001 -0.00206 0.00160 -0.00047 -1.08743 D57 -1.11468 -0.00001 -0.00039 -0.00029 -0.00068 -1.11536 D58 0.98177 -0.00002 -0.00048 -0.00028 -0.00076 0.98101 D59 3.07635 -0.00002 -0.00001 -0.00043 -0.00044 3.07592 D60 3.09115 0.00001 -0.00143 0.00064 -0.00078 3.09036 D61 -1.09559 0.00001 -0.00152 0.00065 -0.00087 -1.09645 D62 0.99900 0.00001 -0.00105 0.00050 -0.00054 0.99845 D63 2.34927 -0.00002 -0.00242 -0.00425 -0.00667 2.34260 D64 -0.79790 0.00004 -0.00108 -0.00222 -0.00331 -0.80121 D65 -1.79879 -0.00006 -0.00344 -0.00348 -0.00692 -1.80571 D66 1.33723 -0.00000 -0.00211 -0.00146 -0.00356 1.33367 D67 0.28708 -0.00006 -0.00245 -0.00448 -0.00692 0.28016 D68 -2.86009 -0.00001 -0.00111 -0.00245 -0.00356 -2.86366 D69 -0.01237 -0.00009 -0.00026 -0.00234 -0.00261 -0.01498 D70 3.14068 -0.00006 -0.00005 -0.00128 -0.00133 3.13935 D71 3.10138 -0.00002 0.00000 -0.00073 -0.00072 3.10065 D72 -0.02875 0.00001 0.00022 0.00033 0.00055 -0.02820 D73 2.85066 0.00003 0.00057 0.00073 0.00129 2.85196 D74 -0.28873 0.00003 0.00043 0.00074 0.00117 -0.28756 D75 -0.30295 -0.00001 0.00034 -0.00038 -0.00004 -0.30299 D76 2.84084 -0.00001 0.00020 -0.00037 -0.00016 2.84068 D77 3.13321 -0.00000 -0.00013 -0.00016 -0.00029 3.13292 D78 -0.02838 0.00000 -0.00041 0.00009 -0.00033 -0.02871 D79 -0.01057 -0.00000 0.00000 -0.00017 -0.00017 -0.01074 D80 3.11103 0.00000 -0.00028 0.00007 -0.00021 3.11082 D81 -3.13656 0.00000 0.00018 0.00010 0.00027 -3.13629 D82 -0.00398 0.00000 0.00038 0.00002 0.00040 -0.00359 D83 0.00718 0.00000 0.00004 0.00011 0.00015 0.00734 D84 3.13976 0.00000 0.00025 0.00003 0.00028 3.14004 D85 0.00681 0.00000 -0.00008 0.00011 0.00002 0.00683 D86 3.13821 0.00000 -0.00016 0.00025 0.00010 3.13830 D87 -3.11501 -0.00000 0.00020 -0.00014 0.00006 -3.11495 D88 0.01639 0.00000 0.00012 0.00001 0.00013 0.01652 D89 3.13810 0.00000 0.00002 0.00024 0.00026 3.13836 D90 0.00043 0.00000 0.00012 0.00002 0.00015 0.00057 D91 0.00665 0.00000 0.00009 0.00010 0.00018 0.00683 D92 -3.13102 -0.00000 0.00019 -0.00012 0.00007 -3.13095 D93 -3.14143 -0.00001 0.00003 -0.00030 -0.00028 3.14148 D94 0.00399 -0.00000 -0.00014 -0.00013 -0.00027 0.00372 D95 -0.00376 -0.00000 -0.00008 -0.00008 -0.00016 -0.00393 D96 -3.14152 -0.00000 -0.00025 0.00009 -0.00016 3.14150 D97 -0.00011 0.00000 -0.00000 0.00002 0.00001 -0.00009 D98 -3.13263 -0.00000 -0.00020 0.00009 -0.00011 -3.13274 D99 3.13764 -0.00000 0.00017 -0.00015 0.00001 3.13765 D100 0.00511 -0.00000 -0.00003 -0.00008 -0.00011 0.00500 D101 -3.10320 -0.00000 0.00012 -0.00052 -0.00040 -3.10360 D102 0.03258 0.00000 0.00017 -0.00051 -0.00034 0.03223 D103 0.00093 -0.00000 -0.00112 0.00059 -0.00053 0.00040 D104 3.13671 0.00000 -0.00107 0.00059 -0.00048 3.13623 D105 -0.02867 0.00003 0.00029 0.00067 0.00096 -0.02771 D106 3.10216 -0.00000 0.00003 0.00027 0.00030 3.10246 D107 -3.13196 0.00002 0.00157 -0.00048 0.00110 -3.13086 D108 -0.00113 -0.00001 0.00131 -0.00087 0.00044 -0.00069 D109 3.13930 -0.00000 0.00046 -0.00030 0.00016 3.13946 D110 -0.00001 0.00001 0.00024 0.00009 0.00033 0.00032 D111 0.00356 -0.00000 0.00041 -0.00030 0.00011 0.00367 D112 -3.13575 0.00000 0.00019 0.00009 0.00028 -3.13547 D113 -3.14007 0.00000 0.00030 -0.00013 0.00017 -3.13990 D114 0.00089 0.00000 -0.00018 0.00025 0.00006 0.00095 D115 -0.00077 -0.00001 0.00053 -0.00052 0.00000 -0.00077 D116 3.14019 -0.00000 0.00004 -0.00015 -0.00011 3.14008 D117 0.00059 -0.00000 -0.00036 0.00025 -0.00011 0.00048 D118 3.14122 -0.00000 -0.00055 0.00034 -0.00022 3.14101 D119 -3.14036 -0.00000 0.00013 -0.00013 0.00000 -3.14036 D120 0.00027 -0.00001 -0.00006 -0.00004 -0.00011 0.00017 D121 3.13136 -0.00002 -0.00083 0.00006 -0.00077 3.13059 D122 0.00036 0.00001 -0.00057 0.00045 -0.00012 0.00024 D123 -0.00929 -0.00002 -0.00064 -0.00002 -0.00066 -0.00996 D124 -3.14029 0.00001 -0.00038 0.00037 -0.00001 -3.14031 Item Value Threshold Converged? Maximum Force 0.000275 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.023553 0.000006 NO RMS Displacement 0.005281 0.000004 NO Predicted change in Energy=-3.886337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997383 7.977517 6.703596 2 9 0 -2.011955 10.803728 2.827718 3 9 0 2.458724 9.473269 0.050702 4 8 0 1.048545 8.393258 4.505179 5 7 0 1.084179 11.157325 5.096833 6 7 0 2.107681 10.873820 5.929003 7 7 0 2.705401 12.483335 4.455722 8 7 0 -0.529298 7.362836 6.476203 9 7 0 3.813702 4.274204 11.920416 10 6 0 3.052353 11.695754 5.506288 11 6 0 1.458650 12.109363 4.224159 12 6 0 -0.144064 10.402822 5.144763 13 6 0 -0.084634 9.167353 4.203984 14 6 0 -1.388122 8.322381 4.371932 15 6 0 -1.378283 7.100325 3.446351 16 6 0 -1.520251 7.873078 5.798964 17 6 0 -2.203126 7.289582 8.059024 18 6 0 -0.888522 7.033865 7.763278 19 6 0 3.018440 4.742333 11.212151 20 6 0 0.112119 6.450879 8.663307 21 6 0 -0.089857 6.417867 10.051382 22 6 0 0.857890 5.855293 10.891565 23 6 0 2.036135 5.320034 10.349843 24 6 0 2.253694 5.354911 8.965180 25 6 0 1.296432 5.916776 8.134092 26 6 0 0.061727 9.645218 2.768327 27 6 0 1.200828 9.321991 2.031308 28 6 0 1.347344 9.799756 0.736936 29 6 0 0.392484 10.602060 0.128472 30 6 0 -0.749209 10.931254 0.853514 31 6 0 -0.893641 10.452463 2.146647 32 1 0 4.024545 11.731986 5.979114 33 1 0 0.800048 12.494936 3.459000 34 1 0 0.850172 7.941971 5.350896 35 1 0 -2.242568 8.958078 4.125381 36 1 0 -2.741797 7.093875 8.975647 37 1 0 -0.986453 6.851567 10.482984 38 1 0 0.697996 5.835141 11.964644 39 1 0 3.166541 4.939814 8.550316 40 1 0 1.456221 5.938810 7.061439 41 1 0 1.968751 8.702405 2.477628 42 1 0 0.541452 10.958554 -0.885006 43 1 0 -1.528516 11.555423 0.429065 44 1 0 -0.973775 11.057016 4.874568 45 1 0 -0.276245 10.076687 6.177645 46 1 0 -0.499282 6.484116 3.648823 47 1 0 -2.274770 6.494625 3.601546 48 1 0 -1.349660 7.413364 2.399429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897037 0.000000 3 F 8.733120 5.428528 0.000000 4 O 4.623355 4.241569 4.795560 0.000000 5 N 5.417750 3.854862 5.494439 2.826905 0.000000 6 N 5.920325 5.156965 6.053032 3.049956 1.349236 7 N 7.607699 5.265447 5.340931 4.413202 2.190363 8 N 2.553622 5.229670 7.393866 2.726956 4.347886 9 N 9.344550 12.619434 13.029058 8.921795 10.069207 10 C 7.201259 5.798074 5.920747 3.990482 2.081170 11 C 6.563231 3.962302 5.036554 3.749213 1.344681 12 C 4.056291 3.003072 5.795518 2.422753 1.442273 13 C 4.018442 2.878610 4.879754 1.405005 2.474528 14 C 2.853999 2.988452 5.898796 2.441337 3.830752 15 C 3.741737 3.807813 5.646585 2.946572 5.024645 16 C 1.735277 4.202236 7.171846 2.922872 4.249979 17 C 1.715017 6.304945 9.520218 4.941789 5.877107 18 C 2.541790 6.311396 8.754346 4.026834 5.291919 19 C 8.184351 11.504090 12.135607 7.886267 9.071416 20 C 3.979961 7.583738 9.424349 4.683989 5.984586 21 C 4.700413 8.666692 10.763100 5.996540 6.956175 22 C 6.075035 9.886792 11.540222 6.874848 7.857587 23 C 6.759706 10.150876 11.113066 6.676835 7.910391 24 C 6.290201 9.249530 9.821956 5.529516 7.071060 25 C 4.972909 7.936330 8.907342 4.400388 6.060804 26 C 5.256018 2.376095 3.627760 2.357514 2.958685 27 C 6.423618 3.626540 2.351167 2.646843 3.574843 28 C 7.602516 4.082183 1.346357 4.033259 4.573943 29 C 7.849311 3.620487 2.355752 4.946190 5.046917 30 C 6.928370 2.346971 3.614009 4.796666 4.627978 31 C 5.596148 1.355681 4.073102 3.684438 3.621077 32 H 7.995523 6.872576 6.534498 4.709158 3.123205 33 H 6.734609 3.341566 4.847491 4.240284 2.133643 34 H 4.078570 4.769470 5.746683 0.978902 3.233853 35 H 2.859797 2.267937 6.242642 3.360758 4.104589 36 H 2.451196 7.217528 10.600074 6.003347 6.796684 37 H 4.426666 8.676078 11.294913 6.500167 7.199839 38 H 6.776741 10.747749 12.580865 7.893698 8.697218 39 H 7.115614 9.692803 9.659019 5.724972 7.410817 40 H 4.911106 7.322572 7.915039 3.567209 5.588469 41 H 6.561003 4.514880 2.593121 2.247958 3.697206 42 H 8.888016 4.508678 2.599529 5.990992 6.009697 43 H 7.370802 2.559745 4.514045 5.766736 5.364020 44 H 4.113836 2.309018 6.128620 3.364794 2.072351 45 H 3.476742 3.842303 6.736735 2.717747 2.046139 46 H 4.219289 4.649886 5.534556 2.602679 5.142272 47 H 3.513382 4.385915 6.624710 3.932656 5.937945 48 H 4.643179 3.480895 4.925801 3.338528 5.216973 6 7 8 9 10 6 N 0.000000 7 N 2.262381 0.000000 8 N 4.424940 6.384758 0.000000 9 N 9.075377 11.150777 7.618448 0.000000 10 C 1.321616 1.358068 5.704658 9.838704 0.000000 11 C 2.203248 1.322068 5.617220 11.232469 2.086820 12 C 2.430478 3.594825 3.341055 9.956573 3.466908 13 C 3.270163 4.340899 2.935471 9.933945 4.234323 14 C 4.599451 5.837593 2.467035 10.021293 5.690714 15 C 5.705679 6.831699 3.157482 10.332156 6.707596 16 C 4.709910 6.396476 1.304219 8.881167 5.967178 17 C 5.997234 8.003281 2.304863 7.759193 7.317846 18 C 5.204523 7.317988 1.376164 6.856270 6.508280 19 C 8.144708 10.279613 6.471683 1.163282 8.994892 20 C 5.569658 7.798680 2.454894 5.389656 6.791204 21 C 6.455903 8.712909 3.723973 4.829736 7.641167 22 C 7.167609 9.421482 4.867484 3.506451 8.241836 23 C 7.098836 9.300616 5.075389 2.592336 8.071091 24 C 6.300639 8.447111 4.239318 3.512118 7.266917 25 C 5.485693 7.657369 2.858842 4.834350 6.586744 26 C 3.960463 4.229802 4.393965 11.255481 4.543674 27 C 4.292154 4.258594 5.156425 11.406215 4.597650 28 C 5.356239 4.782811 6.511494 12.715537 5.408196 29 C 6.054909 5.254891 7.185816 13.812909 6.098523 30 C 5.824578 5.226776 6.663078 13.697182 6.056785 31 C 4.846823 4.733854 5.331378 12.484251 5.329524 32 H 2.100792 2.150672 6.330407 9.537402 1.081682 33 H 3.230919 2.150340 6.099928 12.176129 3.146897 34 H 3.242110 4.986702 1.872070 8.086632 4.354840 35 H 5.084072 6.084321 3.317597 10.926099 6.118656 36 H 6.862030 8.896515 3.348838 7.719895 8.172264 37 H 6.818425 9.037394 4.065056 5.634758 8.034027 38 H 7.987770 10.228005 5.827786 3.485126 9.033280 39 H 6.573043 8.595525 4.881824 3.495630 7.410928 40 H 5.105011 7.154092 2.512496 5.651397 6.173211 41 H 4.079992 4.330236 4.901356 10.591461 4.393986 42 H 6.992208 5.960789 8.262148 14.811043 6.906282 43 H 6.628411 5.916168 7.425907 14.615286 6.839755 44 H 3.262019 3.968143 4.050896 10.889006 4.125138 45 H 2.525934 4.200856 2.741926 9.131040 3.761869 46 H 5.591510 6.849213 2.960934 9.586698 6.574607 47 H 6.618178 7.835584 3.473344 10.545300 7.684922 48 H 6.032069 6.810027 4.158802 11.276694 6.882525 11 12 13 14 15 11 C 0.000000 12 C 2.515649 0.000000 13 C 3.322282 1.554021 0.000000 14 C 4.739956 2.544246 1.562455 0.000000 15 C 5.808928 3.913360 2.553457 1.533041 0.000000 16 C 5.412945 2.953214 2.506014 1.501916 2.480341 17 C 7.165549 4.735496 4.782821 3.914787 4.689663 18 C 6.617800 4.331364 4.226889 3.662117 4.345128 19 C 10.273174 8.880076 8.850101 8.889495 9.230327 20 C 7.316941 5.297512 5.225276 4.916212 5.464403 21 C 8.291413 6.321211 6.461561 6.129340 6.764039 22 C 9.161256 7.396598 7.522091 7.323709 7.872851 23 C 9.162559 7.594791 7.554543 7.514988 7.904801 24 C 8.290477 6.769508 6.532342 6.570132 6.833389 25 C 7.325437 5.579939 5.283876 5.210337 5.525378 26 C 3.184785 2.502751 1.520160 2.534464 3.001638 27 C 3.555912 3.559570 2.529199 3.630483 3.686457 28 C 4.184184 4.692220 3.804066 4.783159 4.696478 29 C 4.492585 5.048837 4.346932 5.135606 5.138686 30 C 4.198074 4.365806 3.844301 4.426477 4.668465 31 C 3.548894 3.090798 2.557074 3.119880 3.627801 32 H 3.131469 4.454225 5.158855 6.595863 7.553656 33 H 1.080691 2.847822 3.522850 4.799141 5.817827 34 H 4.359695 2.662101 1.921154 2.472456 3.049864 35 H 4.862034 2.744111 2.169482 1.093149 2.158545 36 H 8.085513 5.689729 5.841969 4.953368 5.694938 37 H 8.532048 6.466655 6.752924 6.298380 7.051922 38 H 9.992976 8.251276 8.481981 8.257574 8.858495 39 H 8.546049 7.238946 6.879886 7.045963 7.167544 40 H 6.791605 5.114876 4.578513 4.583137 4.738395 41 H 3.862374 3.803815 2.722659 3.873164 3.835065 42 H 5.316877 6.094004 5.431224 6.189351 6.109989 43 H 4.861353 5.048070 4.694431 5.100831 5.382795 44 H 2.728949 1.090595 2.193417 2.811148 4.225971 45 H 3.310248 1.091183 2.181500 2.752175 4.187265 46 H 5.983972 4.209546 2.771263 2.166135 1.092407 47 H 6.771363 4.711203 3.507578 2.172632 1.092999 48 H 5.767899 4.234050 2.816591 2.172224 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.432007 0.000000 18 C 2.227530 1.371510 0.000000 19 C 7.726828 6.610252 5.692995 0.000000 20 C 3.590507 2.535535 1.466699 4.226398 0.000000 21 C 4.716643 3.032372 2.500547 3.717030 1.403081 22 C 5.971733 4.410249 3.771627 2.451414 2.424053 23 C 6.314777 5.205603 4.263936 1.429069 2.797330 24 C 5.532518 4.942400 3.759917 2.451319 2.424586 25 C 4.148933 3.759939 2.481817 3.717402 1.402831 26 C 3.850701 6.218526 5.715915 10.201892 6.705008 27 C 4.868147 7.214635 6.515857 10.419446 7.308351 28 C 6.128566 8.515855 7.875198 11.751605 8.692992 29 C 6.577263 8.977938 8.524275 12.809371 9.494963 30 C 5.865529 8.203355 7.934349 12.641174 9.044806 31 C 4.515007 6.831894 6.575210 11.405846 7.713046 32 H 6.757839 7.927476 7.028074 8.789321 7.099441 33 H 5.676336 7.568025 7.155515 11.186397 8.005541 34 H 2.413382 4.133061 3.109228 7.020924 3.706770 35 H 2.121284 4.273053 4.332474 9.781258 5.694152 36 H 3.491510 1.081048 2.215415 6.611507 2.942080 37 H 4.823740 2.747313 2.727567 4.584727 2.163015 38 H 6.862173 5.077970 4.648167 2.673002 3.408990 39 H 6.175758 5.881845 4.631200 2.673256 3.409630 40 H 3.767575 4.026237 2.681333 4.593527 2.152860 41 H 4.887964 7.110036 6.235875 9.647585 6.839523 42 H 7.645014 10.049365 9.604209 13.824546 10.567580 43 H 6.511186 8.767484 8.639720 13.541342 9.826026 44 H 3.360149 5.083860 4.953551 9.796834 6.062195 45 H 2.558680 3.875618 3.485382 8.040928 4.413142 46 H 2.755849 4.796012 4.169229 8.521273 5.051729 47 H 2.701495 4.528377 4.419556 9.434506 5.596479 48 H 3.434717 5.724923 5.396994 10.192094 6.503794 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.411257 1.402935 0.000000 24 C 2.793195 2.430969 1.402084 0.000000 25 C 2.418448 2.792805 2.410978 1.386633 0.000000 26 C 7.967538 8.999134 8.949016 7.849360 6.649603 27 C 8.626783 9.520492 9.268842 8.057596 6.989178 28 C 10.013072 10.904809 10.627809 9.395857 8.354522 29 C 10.779808 11.772535 11.622298 10.444333 9.319816 30 C 10.266751 11.362686 11.376476 10.291364 9.073944 31 C 8.911165 10.033714 10.110283 9.076516 7.824217 32 H 7.858213 8.288269 8.010628 7.260826 6.775189 33 H 9.010116 9.966506 10.024513 9.132967 8.085486 34 H 5.030021 5.920583 5.768061 4.661095 3.470842 35 H 6.797375 8.063582 8.383709 7.524815 6.151731 36 H 2.940574 4.261758 5.278595 5.289521 4.289647 37 H 1.085477 2.135674 3.391070 3.878435 3.406273 38 H 2.149618 1.085113 2.159522 3.412858 3.877876 39 H 3.878397 3.413124 2.158861 1.085222 2.150582 40 H 3.399943 3.877479 3.395995 2.145025 1.084713 41 H 8.174272 8.951782 8.568357 7.305836 6.340924 42 H 11.858371 12.838654 12.658942 11.461185 10.360195 43 H 11.002418 12.151145 12.247801 11.207887 9.957013 44 H 7.007311 8.161935 8.482403 7.724226 6.496184 45 H 5.331748 6.428645 6.736474 6.038718 4.858586 46 H 6.415978 7.395583 7.258587 6.092424 4.864576 47 H 6.810295 7.960319 8.093397 7.111575 5.799255 48 H 7.818599 8.911635 8.891272 7.767270 6.490604 26 27 28 29 30 26 C 0.000000 27 C 1.394713 0.000000 28 C 2.408992 1.387488 0.000000 29 C 2.827327 2.431621 1.387688 0.000000 30 C 2.444998 2.789188 2.385249 1.391947 0.000000 31 C 1.396730 2.382870 2.726779 2.397817 1.386469 32 H 5.510689 5.419099 6.195269 6.978440 7.049942 33 H 3.023746 3.502358 3.869517 3.852467 3.410843 34 H 3.192548 3.612075 4.998717 5.878713 5.632076 35 H 2.761074 4.046548 5.007739 5.061764 4.102275 36 H 7.273233 8.290515 9.587451 10.020159 9.201355 37 H 8.271584 9.072928 10.446237 11.098810 10.460728 38 H 9.974657 10.539551 11.924817 12.763692 12.309427 39 H 8.075401 8.097220 9.379628 10.520641 10.510529 40 H 5.840624 6.067402 7.410675 8.422795 8.266000 41 H 2.147125 1.082956 2.149497 3.407616 3.872057 42 H 3.911755 3.408518 2.150109 1.084627 2.165411 43 H 3.413194 3.873592 3.383448 2.165524 1.084925 44 H 2.738921 3.977856 4.907983 4.959745 4.029283 45 H 3.453092 4.465807 5.684545 6.108659 5.412980 46 H 3.329050 3.682427 4.783574 5.490500 5.258637 47 H 4.009952 4.747571 5.678873 6.003958 5.437159 48 H 2.666322 3.206768 3.966432 4.284868 3.889209 31 32 33 34 35 31 C 0.000000 32 H 6.365024 0.000000 33 H 2.960160 4.162987 0.000000 34 H 4.428393 4.983524 4.930647 0.000000 35 H 2.822796 7.099831 4.712849 3.478419 0.000000 36 H 7.831413 8.733537 8.494088 5.173038 5.220111 37 H 9.081276 8.319461 9.185617 5.558821 6.814273 38 H 10.965675 9.036884 10.803207 6.942878 8.936089 39 H 9.374505 7.313059 9.412845 4.961330 8.061324 40 H 7.074609 6.428733 7.509389 2.702944 5.605127 41 H 3.371281 5.066069 4.088062 3.175712 4.529422 42 H 3.392129 7.736038 4.614946 6.934087 6.070968 43 H 2.137680 7.853070 3.935149 6.552832 4.573710 44 H 2.795256 5.163218 2.686614 3.641040 2.564499 45 H 4.095282 4.612615 3.794386 2.551341 3.054424 46 H 4.261435 7.309953 6.152581 2.615993 3.063763 47 H 4.437199 8.530191 6.743780 3.862680 2.518738 48 H 3.083500 7.768316 5.618390 3.718850 2.482405 36 37 38 39 40 36 H 0.000000 37 H 2.326373 0.000000 38 H 4.727652 2.462886 0.000000 39 H 6.303122 4.963604 4.307315 0.000000 40 H 4.756230 4.301947 4.962568 2.477891 0.000000 41 H 8.185406 8.731812 9.991972 7.243571 5.376938 42 H 11.088189 12.183309 13.834283 11.495286 9.443549 43 H 9.717074 11.113117 13.067080 11.478874 9.189308 44 H 5.970866 7.010014 8.962811 8.250667 6.073164 45 H 4.775451 5.426024 7.240802 6.623428 4.572150 46 H 5.811689 6.861349 8.426596 6.312508 3.970805 47 H 5.427538 7.010089 8.900206 7.517687 5.118601 48 H 6.729544 8.111189 9.908432 8.021716 5.637519 41 42 43 44 45 41 H 0.000000 42 H 4.293565 0.000000 43 H 4.956530 2.523450 0.000000 44 H 4.466315 5.956366 4.507620 0.000000 45 H 4.540791 7.164312 6.066385 1.773585 0.000000 46 H 3.519047 6.454404 6.094614 4.758047 4.399006 47 H 4.913752 6.927259 6.019403 4.912085 4.843714 48 H 3.560842 5.189623 4.590313 4.420837 4.745570 46 47 48 46 H 0.000000 47 H 1.776149 0.000000 48 H 1.774157 1.773414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327363 0.0737717 0.0661717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9538728289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8994630589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.008668 0.001193 0.000312 Rot= 1.000000 -0.000000 -0.000070 0.000218 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2257 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2823 1528. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365482 A.U. after 9 cycles NFock= 9 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 -0.000045753 -0.000081320 0.000006936 2 9 -0.000009626 -0.000062470 -0.000033284 3 9 0.000026101 -0.000006308 0.000003548 4 8 0.000055760 -0.000037632 0.000101182 5 7 0.000249993 0.000065751 0.000042763 6 7 -0.000037164 -0.000119969 0.000069281 7 7 0.000032763 0.000104916 -0.000111760 8 7 0.000113429 -0.000086836 -0.000025882 9 7 0.000239542 -0.000148168 -0.000130108 10 6 -0.000189617 -0.000026387 -0.000022331 11 6 0.000065560 0.000072319 -0.000020843 12 6 -0.000076635 0.000072908 0.000105413 13 6 0.000077354 -0.000010251 0.000003564 14 6 -0.000207780 -0.000050975 -0.000056080 15 6 0.000032749 0.000000397 -0.000037976 16 6 0.000009304 0.000134309 0.000069335 17 6 0.000001274 0.000090294 0.000022056 18 6 -0.000063588 -0.000002052 -0.000082112 19 6 -0.000469716 0.000288862 0.000319188 20 6 -0.000044361 0.000003348 -0.000018197 21 6 -0.000028037 0.000021485 0.000104087 22 6 -0.000052753 0.000003581 0.000169565 23 6 0.000222982 -0.000119786 -0.000265912 24 6 0.000038206 -0.000008478 -0.000078428 25 6 0.000117845 -0.000040993 -0.000064287 26 6 -0.000031617 0.000053240 0.000024242 27 6 -0.000025688 0.000001322 -0.000032395 28 6 0.000062696 -0.000026787 -0.000016333 29 6 -0.000090455 0.000039045 0.000056385 30 6 -0.000008612 0.000025781 -0.000043369 31 6 0.000016219 -0.000072205 -0.000012699 32 1 -0.000022036 -0.000009360 -0.000000060 33 1 0.000000180 -0.000001221 0.000034732 34 1 0.000012699 0.000008202 -0.000040622 35 1 -0.000008778 -0.000058749 0.000006872 36 1 -0.000010572 0.000002552 0.000003590 37 1 0.000022066 -0.000024930 0.000012485 38 1 -0.000033950 0.000011767 -0.000003611 39 1 -0.000001243 0.000001443 -0.000033704 40 1 0.000008732 -0.000003433 0.000009184 41 1 0.000009015 -0.000015380 -0.000008499 42 1 -0.000001848 0.000005762 -0.000015538 43 1 0.000015653 -0.000001841 -0.000004723 44 1 0.000046712 -0.000061016 0.000070454 45 1 -0.000030132 0.000040479 -0.000055781 46 1 -0.000009585 -0.000026372 -0.000010161 47 1 0.000025348 0.000041928 -0.000002076 48 1 -0.000002637 0.000013228 -0.000008089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469716 RMS 0.000087730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601339 RMS 0.000058428 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= 5.12D-07 DEPred=-3.89D-06 R=-1.32D-01 Trust test=-1.32D-01 RLast= 2.37D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00307 0.00348 0.00791 0.00932 Eigenvalues --- 0.01130 0.01205 0.01291 0.01590 0.01651 Eigenvalues --- 0.01726 0.01800 0.01817 0.02032 0.02067 Eigenvalues --- 0.02071 0.02127 0.02134 0.02168 0.02170 Eigenvalues --- 0.02180 0.02192 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02231 0.02241 0.02245 Eigenvalues --- 0.02266 0.02315 0.02370 0.02466 0.02517 Eigenvalues --- 0.02541 0.03107 0.04507 0.04554 0.05048 Eigenvalues --- 0.05436 0.05524 0.05611 0.05634 0.05922 Eigenvalues --- 0.06795 0.07235 0.08258 0.09405 0.12589 Eigenvalues --- 0.15556 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16032 0.16106 0.16311 0.17680 Eigenvalues --- 0.18671 0.19575 0.20958 0.21926 0.22003 Eigenvalues --- 0.22398 0.22862 0.23190 0.23489 0.23645 Eigenvalues --- 0.23901 0.24347 0.24589 0.24871 0.24989 Eigenvalues --- 0.24997 0.25002 0.25406 0.25631 0.25780 Eigenvalues --- 0.26648 0.28193 0.29157 0.30157 0.30492 Eigenvalues --- 0.30823 0.32996 0.33534 0.34439 0.34459 Eigenvalues --- 0.34559 0.34595 0.34835 0.34936 0.35288 Eigenvalues --- 0.35357 0.35370 0.35395 0.35425 0.35448 Eigenvalues --- 0.35644 0.35883 0.35912 0.36043 0.36243 Eigenvalues --- 0.39102 0.41123 0.41500 0.41703 0.42329 Eigenvalues --- 0.43028 0.43376 0.44398 0.45361 0.46552 Eigenvalues --- 0.46659 0.46760 0.46864 0.46939 0.47543 Eigenvalues --- 0.47772 0.47871 0.48894 0.49743 0.52147 Eigenvalues --- 0.52758 0.53903 0.54295 0.56084 0.59568 Eigenvalues --- 0.63973 0.64696 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.48140003D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56052 0.67782 0.03202 -0.12676 -0.04977 RFO-DIIS coefs: -0.03861 -0.02112 -0.03410 Iteration 1 RMS(Cart)= 0.00238461 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27920 0.00003 -0.00035 0.00029 -0.00006 3.27914 R2 3.24091 -0.00004 0.00010 -0.00017 -0.00007 3.24084 R3 2.56187 -0.00002 0.00002 -0.00007 -0.00005 2.56182 R4 2.54425 0.00002 0.00010 -0.00000 0.00010 2.54434 R5 2.65508 0.00008 0.00003 0.00013 0.00015 2.65523 R6 1.84986 -0.00004 0.00017 -0.00011 0.00006 1.84991 R7 2.54969 -0.00010 -0.00018 0.00010 -0.00008 2.54961 R8 2.54108 0.00009 0.00003 -0.00001 0.00001 2.54109 R9 2.72550 0.00014 -0.00015 0.00035 0.00020 2.72570 R10 2.49749 -0.00002 0.00001 -0.00000 0.00001 2.49750 R11 2.56638 0.00007 -0.00008 0.00012 0.00004 2.56642 R12 2.49835 -0.00007 -0.00018 0.00020 0.00002 2.49837 R13 2.46462 0.00005 0.00000 0.00007 0.00007 2.46469 R14 2.60057 -0.00000 -0.00008 0.00007 -0.00000 2.60057 R15 2.19829 0.00014 -0.00007 0.00012 0.00005 2.19834 R16 2.04408 -0.00002 -0.00006 0.00005 -0.00001 2.04407 R17 2.04221 -0.00003 0.00004 -0.00007 -0.00003 2.04218 R18 2.93667 0.00016 -0.00045 0.00065 0.00020 2.93688 R19 2.06093 -0.00009 0.00011 -0.00021 -0.00009 2.06083 R20 2.06204 -0.00006 0.00015 -0.00022 -0.00007 2.06197 R21 2.95261 0.00014 -0.00076 0.00097 0.00022 2.95283 R22 2.87269 0.00005 -0.00021 0.00029 0.00008 2.87277 R23 2.89703 0.00001 0.00001 0.00002 0.00003 2.89706 R24 2.83821 0.00000 -0.00042 0.00043 0.00001 2.83822 R25 2.06575 -0.00003 0.00016 -0.00022 -0.00006 2.06569 R26 2.06435 0.00000 0.00000 0.00001 0.00001 2.06436 R27 2.06547 -0.00004 0.00012 -0.00018 -0.00006 2.06541 R28 2.06565 0.00001 -0.00008 0.00009 0.00002 2.06567 R29 2.59178 0.00003 0.00005 -0.00002 0.00002 2.59180 R30 2.04288 0.00001 -0.00005 0.00006 0.00002 2.04290 R31 2.77166 0.00003 0.00002 -0.00000 0.00001 2.77167 R32 2.70055 -0.00010 0.00021 -0.00031 -0.00011 2.70044 R33 2.65144 0.00012 -0.00022 0.00034 0.00012 2.65156 R34 2.65097 0.00013 -0.00031 0.00045 0.00013 2.65110 R35 2.61891 -0.00003 0.00013 -0.00016 -0.00003 2.61887 R36 2.05125 -0.00002 0.00003 -0.00006 -0.00003 2.05122 R37 2.65116 0.00010 -0.00031 0.00042 0.00012 2.65128 R38 2.05057 0.00000 -0.00003 0.00003 0.00000 2.05057 R39 2.64955 0.00010 -0.00016 0.00025 0.00009 2.64964 R40 2.62036 -0.00003 0.00016 -0.00019 -0.00003 2.62032 R41 2.05077 0.00001 -0.00006 0.00008 0.00001 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63563 0.00004 -0.00012 0.00015 0.00003 2.63565 R44 2.63944 -0.00002 0.00006 -0.00006 -0.00000 2.63944 R45 2.62197 0.00002 -0.00010 0.00011 0.00001 2.62199 R46 2.04649 0.00001 -0.00001 0.00003 0.00001 2.04650 R47 2.62235 0.00006 -0.00014 0.00018 0.00004 2.62239 R48 2.63040 -0.00005 0.00009 -0.00012 -0.00003 2.63037 R49 2.04965 0.00002 -0.00004 0.00006 0.00001 2.04966 R50 2.62005 0.00001 -0.00003 0.00003 0.00001 2.62005 R51 2.05021 -0.00001 0.00002 -0.00003 -0.00001 2.05020 A1 1.56444 -0.00001 -0.00019 0.00020 0.00000 1.56445 A2 1.85018 0.00002 0.00042 -0.00037 0.00005 1.85022 A3 1.91536 0.00008 0.00036 -0.00023 0.00012 1.91549 A4 2.11249 -0.00011 0.00008 -0.00007 0.00001 2.11250 A5 2.25120 0.00003 -0.00036 0.00028 -0.00009 2.25111 A6 1.78674 -0.00012 -0.00067 0.00049 -0.00019 1.78656 A7 1.78480 -0.00012 -0.00047 0.00029 -0.00018 1.78462 A8 1.96150 -0.00008 0.00005 -0.00020 -0.00014 1.96136 A9 2.01029 0.00015 0.00072 -0.00050 0.00022 2.01051 A10 2.12170 -0.00009 -0.00036 0.00021 -0.00015 2.12154 A11 2.15117 -0.00006 -0.00035 0.00029 -0.00007 2.15110 A12 1.92754 0.00001 0.00007 -0.00005 0.00002 1.92756 A13 2.14407 -0.00002 0.00027 -0.00029 -0.00002 2.14405 A14 2.21155 0.00000 -0.00033 0.00033 -0.00001 2.21154 A15 1.94251 0.00000 0.00032 -0.00021 0.00010 1.94261 A16 1.90271 0.00001 -0.00048 0.00051 0.00003 1.90274 A17 1.86604 -0.00000 -0.00012 0.00015 0.00003 1.86607 A18 1.93478 0.00003 0.00007 0.00011 0.00018 1.93496 A19 1.91777 -0.00001 -0.00020 0.00004 -0.00016 1.91761 A20 1.89826 -0.00003 0.00041 -0.00060 -0.00020 1.89806 A21 1.91674 -0.00009 -0.00040 0.00022 -0.00018 1.91656 A22 1.93035 0.00005 -0.00020 0.00032 0.00012 1.93046 A23 1.87339 0.00003 0.00029 -0.00025 0.00004 1.87344 A24 1.91024 0.00005 -0.00019 0.00027 0.00008 1.91032 A25 1.90234 0.00009 0.00055 -0.00034 0.00021 1.90254 A26 1.93033 -0.00013 -0.00004 -0.00024 -0.00027 1.93006 A27 1.93997 -0.00003 0.00032 -0.00034 -0.00003 1.93994 A28 1.91485 -0.00005 -0.00063 0.00051 -0.00012 1.91472 A29 1.88952 0.00004 -0.00011 0.00025 0.00014 1.88966 A30 1.91320 0.00009 -0.00059 0.00079 0.00020 1.91339 A31 1.90965 -0.00004 0.00046 -0.00061 -0.00015 1.90950 A32 1.89600 -0.00001 0.00059 -0.00063 -0.00004 1.89595 A33 1.92082 0.00005 -0.00007 0.00024 0.00017 1.92099 A34 1.92918 -0.00004 0.00018 -0.00033 -0.00015 1.92902 A35 1.92851 -0.00002 -0.00000 -0.00000 -0.00001 1.92850 A36 1.89765 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A73 2.07684 0.00003 -0.00010 0.00014 0.00005 2.07688 A74 2.13586 -0.00003 0.00017 -0.00017 -0.00000 2.13585 A75 2.06318 0.00002 -0.00011 0.00012 0.00000 2.06318 A76 2.10045 -0.00001 0.00009 -0.00005 0.00004 2.10049 A77 2.11956 -0.00001 0.00002 -0.00007 -0.00005 2.11952 A78 2.08242 -0.00002 0.00006 -0.00009 -0.00003 2.08239 A79 2.11933 -0.00000 -0.00001 -0.00003 -0.00003 2.11930 A80 2.08143 0.00002 -0.00006 0.00011 0.00006 2.08149 A81 2.08333 -0.00003 0.00011 -0.00015 -0.00003 2.08329 A82 2.05445 -0.00002 0.00002 -0.00005 -0.00003 2.05442 A83 2.14535 0.00004 -0.00013 0.00019 0.00006 2.14542 A84 3.13475 0.00060 0.00480 0.00278 0.00758 3.14233 A85 3.14106 0.00007 0.00072 -0.00003 0.00069 3.14175 D1 -0.00022 0.00005 0.00147 -0.00182 -0.00036 -0.00058 D2 3.13934 0.00003 0.00019 -0.00021 -0.00002 3.13932 D3 0.00849 -0.00005 -0.00167 0.00201 0.00035 0.00884 D4 -3.10955 -0.00001 -0.00064 0.00081 0.00017 -3.10938 D5 1.28174 -0.00001 0.00144 -0.00007 0.00137 1.28311 D6 -0.82843 -0.00004 0.00206 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D43 -1.03518 0.00005 -0.00055 -0.00002 -0.00057 -1.03575 D44 1.03128 0.00003 -0.00026 -0.00034 -0.00061 1.03067 D45 1.03300 -0.00006 -0.00011 -0.00074 -0.00085 1.03215 D46 -3.13131 -0.00001 -0.00108 0.00037 -0.00071 -3.13202 D47 -1.06485 -0.00003 -0.00079 0.00005 -0.00074 -1.06559 D48 -0.03230 -0.00002 -0.00143 -0.00061 -0.00204 -0.03434 D49 -3.13429 -0.00005 -0.00130 -0.00145 -0.00275 -3.13704 D50 2.04274 -0.00006 -0.00144 -0.00067 -0.00211 2.04063 D51 -1.05925 -0.00009 -0.00131 -0.00151 -0.00282 -1.06207 D52 -2.13959 -0.00003 -0.00135 -0.00070 -0.00205 -2.14163 D53 1.04161 -0.00006 -0.00122 -0.00154 -0.00276 1.03885 D54 1.00448 -0.00000 -0.00112 0.00156 0.00044 1.00491 D55 3.10085 -0.00000 -0.00117 0.00159 0.00042 3.10127 D56 -1.08743 -0.00002 -0.00099 0.00126 0.00027 -1.08716 D57 -1.11536 0.00002 -0.00013 0.00061 0.00048 -1.11488 D58 0.98101 0.00003 -0.00018 0.00064 0.00046 0.98147 D59 3.07592 0.00001 0.00000 0.00031 0.00031 3.07623 D60 3.09036 0.00001 -0.00076 0.00127 0.00050 3.09086 D61 -1.09645 0.00001 -0.00081 0.00130 0.00049 -1.09597 D62 0.99845 -0.00001 -0.00063 0.00097 0.00034 0.99879 D63 2.34260 0.00001 0.00071 -0.00155 -0.00084 2.34176 D64 -0.80121 -0.00001 -0.00069 0.00022 -0.00047 -0.80168 D65 -1.80571 -0.00000 0.00030 -0.00113 -0.00083 -1.80654 D66 1.33367 -0.00003 -0.00110 0.00063 -0.00046 1.33320 D67 0.28016 -0.00000 0.00086 -0.00178 -0.00092 0.27923 D68 -2.86366 -0.00003 -0.00054 -0.00001 -0.00055 -2.86421 D69 -0.01498 0.00004 0.00159 -0.00187 -0.00028 -0.01527 D70 3.13935 0.00003 0.00098 -0.00111 -0.00013 3.13922 D71 3.10065 0.00000 0.00045 -0.00054 -0.00009 3.10056 D72 -0.02820 -0.00001 -0.00016 0.00022 0.00006 -0.02814 D73 2.85196 0.00000 -0.00034 0.00078 0.00044 2.85240 D74 -0.28756 0.00000 -0.00040 0.00088 0.00049 -0.28707 D75 -0.30299 0.00001 0.00029 -0.00001 0.00028 -0.30271 D76 2.84068 0.00001 0.00024 0.00009 0.00033 2.84101 D77 3.13292 -0.00000 0.00005 -0.00004 0.00002 3.13293 D78 -0.02871 0.00001 -0.00011 0.00027 0.00016 -0.02855 D79 -0.01074 -0.00000 0.00011 -0.00014 -0.00003 -0.01077 D80 3.11082 0.00000 -0.00005 0.00017 0.00012 3.11094 D81 -3.13629 -0.00000 -0.00002 -0.00002 -0.00004 -3.13633 D82 -0.00359 -0.00000 0.00001 -0.00004 -0.00003 -0.00362 D83 0.00734 0.00000 -0.00007 0.00008 0.00001 0.00734 D84 3.14004 0.00000 -0.00004 0.00006 0.00001 3.14005 D85 0.00683 0.00000 -0.00007 0.00012 0.00005 0.00688 D86 3.13830 0.00000 -0.00015 0.00023 0.00008 3.13838 D87 -3.11495 -0.00000 0.00010 -0.00019 -0.00009 -3.11505 D88 0.01652 -0.00000 0.00001 -0.00008 -0.00006 0.01646 D89 3.13836 -0.00000 -0.00014 0.00009 -0.00004 3.13831 D90 0.00057 -0.00000 -0.00001 -0.00004 -0.00005 0.00052 D91 0.00683 -0.00000 -0.00006 -0.00001 -0.00007 0.00676 D92 -3.13095 -0.00000 0.00007 -0.00015 -0.00008 -3.13103 D93 3.14148 0.00000 0.00017 -0.00015 0.00002 3.14150 D94 0.00372 0.00000 0.00007 -0.00003 0.00005 0.00377 D95 -0.00393 0.00000 0.00005 -0.00002 0.00003 -0.00390 D96 3.14150 0.00000 -0.00005 0.00011 0.00006 3.14156 D97 -0.00009 -0.00000 -0.00001 0.00000 -0.00001 -0.00010 D98 -3.13274 -0.00000 -0.00003 0.00002 -0.00001 -3.13275 D99 3.13765 -0.00000 0.00009 -0.00013 -0.00003 3.13761 D100 0.00500 -0.00000 0.00007 -0.00011 -0.00004 0.00496 D101 -3.10360 0.00000 -0.00001 -0.00014 -0.00015 -3.10375 D102 0.03223 -0.00001 -0.00008 -0.00010 -0.00018 0.03205 D103 0.00040 0.00003 -0.00013 0.00066 0.00053 0.00093 D104 3.13623 0.00002 -0.00020 0.00070 0.00050 3.13673 D105 -0.02771 -0.00002 -0.00048 0.00053 0.00005 -0.02766 D106 3.10246 0.00000 0.00024 -0.00006 0.00018 3.10264 D107 -3.13086 -0.00006 -0.00035 -0.00030 -0.00065 -3.13151 D108 -0.00069 -0.00003 0.00037 -0.00089 -0.00052 -0.00121 D109 3.13946 -0.00001 0.00008 -0.00031 -0.00022 3.13923 D110 0.00032 -0.00001 -0.00017 -0.00004 -0.00021 0.00011 D111 0.00367 -0.00000 0.00016 -0.00035 -0.00019 0.00349 D112 -3.13547 -0.00000 -0.00009 -0.00008 -0.00017 -3.13564 D113 -3.13990 -0.00001 -0.00002 -0.00014 -0.00015 -3.14005 D114 0.00095 0.00000 -0.00008 0.00016 0.00008 0.00103 D115 -0.00077 -0.00001 0.00024 -0.00041 -0.00017 -0.00093 D116 3.14008 0.00000 0.00017 -0.00011 0.00006 3.14014 D117 0.00048 0.00001 -0.00000 0.00020 0.00019 0.00067 D118 3.14101 0.00002 0.00004 0.00019 0.00023 3.14124 D119 -3.14036 -0.00000 0.00006 -0.00010 -0.00004 -3.14040 D120 0.00017 0.00000 0.00011 -0.00011 0.00000 0.00017 D121 3.13059 0.00003 0.00040 -0.00012 0.00028 3.13088 D122 0.00024 0.00001 -0.00030 0.00046 0.00016 0.00040 D123 -0.00996 0.00003 0.00036 -0.00011 0.00024 -0.00971 D124 -3.14031 0.00000 -0.00035 0.00047 0.00012 -3.14019 Item Value Threshold Converged? Maximum Force 0.000601 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.015448 0.000006 NO RMS Displacement 0.002385 0.000004 NO Predicted change in Energy=-3.478388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997227 7.979905 6.704714 2 9 0 -2.014602 10.798092 2.824380 3 9 0 2.461849 9.475011 0.053147 4 8 0 1.048479 8.394200 4.506721 5 7 0 1.084364 11.158337 5.097310 6 7 0 2.107673 10.873940 5.929343 7 7 0 2.705672 12.484937 4.457519 8 7 0 -0.529605 7.363424 6.476431 9 7 0 3.817856 4.270033 11.912241 10 6 0 3.052334 11.696297 5.507417 11 6 0 1.458927 12.111167 4.225527 12 6 0 -0.144256 10.404212 5.144684 13 6 0 -0.084662 9.168121 4.204554 14 6 0 -1.388390 8.323293 4.372428 15 6 0 -1.378695 7.101301 3.446738 16 6 0 -1.520571 7.874169 5.799518 17 6 0 -2.203073 7.291261 8.059794 18 6 0 -0.888695 7.034800 7.763631 19 6 0 3.017888 4.741046 11.211181 20 6 0 0.111867 6.451180 8.663348 21 6 0 -0.089917 6.417924 10.051509 22 6 0 0.857752 5.854777 10.891368 23 6 0 2.035724 5.319257 10.349148 24 6 0 2.253149 5.354340 8.964422 25 6 0 1.295928 5.916765 8.133695 26 6 0 0.062076 9.644879 2.768523 27 6 0 1.202438 9.323158 2.032769 28 6 0 1.349065 9.799827 0.737999 29 6 0 0.392972 10.599367 0.127793 30 6 0 -0.750176 10.926668 0.851365 31 6 0 -0.894669 10.448991 2.144907 32 1 0 4.024468 11.731983 5.980389 33 1 0 0.800325 12.497570 3.460810 34 1 0 0.849312 7.942442 5.352034 35 1 0 -2.242789 8.958977 4.125834 36 1 0 -2.741648 7.095895 8.976555 37 1 0 -0.986292 6.851724 10.483429 38 1 0 0.697935 5.834395 11.964455 39 1 0 3.165733 4.939002 8.549199 40 1 0 1.455554 5.939000 7.061024 41 1 0 1.971281 8.705625 2.480365 42 1 0 0.541999 10.955056 -0.885968 43 1 0 -1.530553 11.548466 0.425423 44 1 0 -0.973566 11.058569 4.873853 45 1 0 -0.277298 10.078539 6.177562 46 1 0 -0.500074 6.484592 3.649366 47 1 0 -2.275509 6.496070 3.601657 48 1 0 -1.349709 7.414433 2.399845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895378 0.000000 3 F 8.733854 5.428525 0.000000 4 O 4.622829 4.241631 4.795841 0.000000 5 N 5.417155 3.859997 5.493144 2.826754 0.000000 6 N 5.919176 5.161366 6.050796 3.048747 1.349193 7 N 7.607118 5.271961 5.340187 4.413937 2.190396 8 N 2.553688 5.228732 7.393658 2.726281 4.348360 9 N 9.344884 12.618334 13.021854 8.917395 10.067969 10 C 7.200158 5.803387 5.918771 3.990072 2.080983 11 C 6.562850 3.968978 5.036262 3.750118 1.344688 12 C 4.055909 3.006184 5.794734 2.422759 1.442379 13 C 4.018170 2.878603 4.879865 1.405086 2.474791 14 C 2.854089 2.985502 5.899745 2.441597 3.831115 15 C 3.742459 3.802363 5.648073 2.947256 5.024996 16 C 1.735244 4.200576 7.172388 2.922632 4.250240 17 C 1.714980 6.304201 9.520329 4.940991 5.876890 18 C 2.541739 6.310803 8.753990 4.025925 5.292050 19 C 8.184135 11.504442 12.133480 7.885042 9.071911 20 C 3.979914 7.583605 9.423457 4.682960 5.984957 21 C 4.700348 8.667276 10.762180 5.995522 6.956618 22 C 6.074957 9.887521 11.538902 6.873773 7.858130 23 C 6.759552 10.151104 11.111234 6.675619 7.910863 24 C 6.290176 9.249229 9.820097 5.528388 7.071562 25 C 4.972898 7.935729 8.905939 4.399302 6.061227 26 C 5.255956 2.376049 3.627814 2.357652 2.959541 27 C 6.424063 3.626489 2.351187 2.647094 3.573966 28 C 7.602898 4.082129 1.346408 4.033535 4.573752 29 C 7.849263 3.620426 2.355844 4.946460 5.048423 30 C 6.927795 2.346933 3.614078 4.796893 4.631118 31 C 5.595443 1.355656 4.073120 3.684584 3.624421 32 H 7.994182 6.877711 6.532067 4.708398 3.122997 33 H 6.734509 3.349192 4.848577 4.241834 2.133625 34 H 4.077623 4.769253 5.746934 0.978931 3.234519 35 H 2.859787 2.264551 6.243932 3.361026 4.104984 36 H 2.451134 7.216933 10.600179 6.002506 6.796349 37 H 4.426662 8.677112 11.294339 6.499274 7.200334 38 H 6.776601 10.748819 12.579537 7.892609 8.697780 39 H 7.115567 9.692180 9.656797 5.723878 7.411326 40 H 4.911162 7.321333 7.913681 3.566256 5.588867 41 H 6.561849 4.514867 2.593068 2.248258 3.694701 42 H 8.887974 4.508605 2.599672 5.991293 6.011247 43 H 7.369888 2.559758 4.514098 5.766957 5.368102 44 H 4.114052 2.313427 6.127719 3.364865 2.072430 45 H 3.475654 3.844452 6.736144 2.717792 2.046224 46 H 4.219821 4.645501 5.536098 2.603781 5.143042 47 H 3.514485 4.379454 6.626354 3.933310 5.938220 48 H 4.643918 3.474401 4.927570 3.339187 5.217073 6 7 8 9 10 6 N 0.000000 7 N 2.262561 0.000000 8 N 4.424733 6.385367 0.000000 9 N 9.073664 11.148744 7.616923 0.000000 10 C 1.321619 1.358092 5.704653 9.836524 0.000000 11 C 2.203314 1.322080 5.617997 11.230917 2.086697 12 C 2.430539 3.594955 3.341921 9.956220 3.466878 13 C 3.269716 4.341799 2.935359 9.931231 4.234367 14 C 4.599157 5.838481 2.466919 10.019117 5.690816 15 C 5.705338 6.832807 3.157325 10.328841 6.707786 16 C 4.709526 6.396973 1.304257 8.879977 5.967030 17 C 5.996410 8.002901 2.304938 7.760203 7.316985 18 C 5.204020 7.318049 1.376162 6.856130 6.507823 19 C 8.144857 10.279945 6.471432 1.163309 8.994978 20 C 5.569455 7.798913 2.454849 5.389533 6.790986 21 C 6.455828 8.713018 3.724040 4.831817 7.640924 22 C 7.167704 9.421690 4.867488 3.509389 8.241752 23 C 7.098898 9.300919 5.075182 2.592320 8.071090 24 C 6.300702 8.447624 4.239131 3.509084 7.267048 25 C 5.485589 7.657841 2.858657 4.832107 6.586751 26 C 3.960536 4.231695 4.393599 11.251775 4.544393 27 C 4.290416 4.258635 5.156226 11.400810 4.596421 28 C 5.355303 4.783830 6.511150 12.709730 5.407872 29 C 6.055872 5.258373 7.185241 13.808097 6.100477 30 C 5.827173 5.232153 6.662337 13.693819 6.060547 31 C 4.849391 4.738745 5.330675 12.481516 5.333018 32 H 2.100702 2.150650 6.330083 9.534687 1.081675 33 H 3.230942 2.150333 6.100995 12.174750 3.146773 34 H 3.241980 4.988034 1.871081 8.083017 4.355327 35 H 5.083920 6.085201 3.317544 10.924549 6.118825 36 H 6.861125 8.895884 3.348929 7.722101 8.171220 37 H 6.818396 9.037437 4.065271 5.637949 8.033746 38 H 7.987925 10.228138 5.827795 3.490539 9.033185 39 H 6.573174 8.596198 4.881568 3.490392 7.411230 40 H 5.104860 7.154741 2.512288 5.648028 6.173319 41 H 4.076229 4.328009 4.901477 10.585112 4.390426 42 H 6.993310 5.964467 8.261542 14.805909 6.908444 43 H 6.632105 5.922869 7.425037 14.612600 6.844806 44 H 3.262236 3.967953 4.052093 10.889484 4.125042 45 H 2.526333 4.200881 2.743143 9.132118 3.762005 46 H 5.591513 6.850843 2.960661 9.582478 6.575243 47 H 6.617865 7.836528 3.473443 10.542777 7.685062 48 H 6.031504 6.811031 4.158573 11.272828 6.882539 11 12 13 14 15 11 C 0.000000 12 C 2.515699 0.000000 13 C 3.323345 1.554128 0.000000 14 C 4.740969 2.544498 1.562570 0.000000 15 C 5.810109 3.913576 2.553537 1.533056 0.000000 16 C 5.413595 2.953670 2.506004 1.501922 2.480530 17 C 7.165427 4.735722 4.782588 3.914775 4.689986 18 C 6.618082 4.331975 4.226649 3.661989 4.345122 19 C 10.273675 8.881047 8.849725 8.889112 9.229698 20 C 7.317395 5.298402 5.225059 4.916053 5.464198 21 C 8.291802 6.322213 6.461462 6.129308 6.763944 22 C 9.161728 7.397686 7.521959 7.323612 7.872612 23 C 9.163049 7.595758 7.554193 7.514651 7.904252 24 C 8.291117 6.770462 6.531969 6.569771 6.832788 25 C 7.326047 5.580816 5.283512 5.209997 5.524880 26 C 3.186948 2.503058 1.520203 2.534355 3.000930 27 C 3.556258 3.558971 2.529291 3.631271 3.687574 28 C 4.185358 4.691925 3.804160 4.783607 4.696805 29 C 4.495912 5.049346 4.347020 5.135241 5.137185 30 C 4.203349 4.367228 3.844382 4.425242 4.665236 31 C 3.554043 3.092537 2.557124 3.118366 3.624372 32 H 3.131345 4.454171 5.158675 6.595737 7.553593 33 H 1.080674 2.847773 3.524427 4.800637 5.819626 34 H 4.361068 2.662796 1.921278 2.472243 3.049866 35 H 4.863017 2.744193 2.169666 1.093115 2.158423 36 H 8.085175 5.689872 5.841720 4.953362 5.695310 37 H 8.532419 6.467719 6.752992 6.298533 7.052041 38 H 9.993397 8.252381 8.481878 8.257496 8.858270 39 H 8.546769 7.239839 6.879422 7.045486 7.166761 40 H 6.792327 5.115650 4.578091 4.582731 4.737824 41 H 3.860805 3.802537 2.722799 3.874722 3.837977 42 H 5.320219 6.094516 5.431321 6.188967 6.108422 43 H 4.867691 5.050006 4.694516 5.099098 5.378539 44 H 2.728610 1.090545 2.193605 2.811626 4.226198 45 H 3.310059 1.091146 2.181451 2.752076 4.187412 46 H 5.985649 4.210226 2.771666 2.166275 1.092412 47 H 6.772336 4.711341 3.507585 2.172512 1.092968 48 H 5.768957 4.233915 2.816513 2.172236 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431962 0.000000 18 C 2.227453 1.371522 0.000000 19 C 7.726589 6.610088 5.692829 0.000000 20 C 3.590443 2.535539 1.466706 4.226224 0.000000 21 C 4.716656 3.032337 2.500593 3.716882 1.403143 22 C 5.971708 4.410209 3.771640 2.451298 2.424069 23 C 6.314582 5.205510 4.263826 1.429012 2.797212 24 C 5.532370 4.942461 3.759923 2.451303 2.424622 25 C 4.148793 3.760014 2.481839 3.717308 1.402901 26 C 3.850600 6.218358 5.715556 10.201122 6.704563 27 C 4.868547 7.214648 6.515535 10.418007 7.307680 28 C 6.128780 8.515825 7.874799 11.750055 8.692253 29 C 6.576992 8.977732 8.523781 12.808264 9.494324 30 C 5.864766 8.202960 7.933804 12.640649 9.044346 31 C 4.514160 6.831477 6.574709 11.405528 7.712696 32 H 6.757433 7.926298 7.027279 8.789061 7.098845 33 H 5.677319 7.568138 7.156040 11.187024 8.006198 34 H 2.412727 4.131956 3.108100 7.020062 3.705738 35 H 2.121232 4.273044 4.332390 9.780993 5.694075 36 H 3.491462 1.081056 2.215480 6.611439 2.942160 37 H 4.823885 2.747317 2.727699 4.584543 2.163118 38 H 6.862135 5.077862 4.648149 2.673016 3.408989 39 H 6.175548 5.881897 4.631184 2.673423 3.409664 40 H 3.767440 4.026376 2.681406 4.593450 2.152967 41 H 4.888878 7.110252 6.235705 9.645746 6.838803 42 H 7.644722 10.049153 9.603689 13.823348 10.566899 43 H 6.510104 8.766967 8.639124 13.541118 9.825644 44 H 3.361022 5.084734 4.954668 9.798190 6.063536 45 H 2.558885 3.875607 3.486226 8.042661 4.414557 46 H 2.755992 4.796123 4.169044 8.520390 5.051297 47 H 2.701792 4.529079 4.419899 9.434247 5.596633 48 H 3.434870 5.725245 5.396930 10.191297 6.503502 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411226 1.402997 0.000000 24 C 2.793372 2.431191 1.402131 0.000000 25 C 2.418623 2.792955 2.410922 1.386614 0.000000 26 C 7.967322 8.998810 8.948306 7.848483 6.648782 27 C 8.626167 9.519624 9.267565 8.056259 6.988101 28 C 10.012462 10.903931 10.626439 9.394347 8.353282 29 C 10.779508 11.772073 11.621287 10.443016 9.318614 30 C 10.266808 11.362709 11.375948 10.290407 9.072927 31 C 8.911312 10.033861 10.109943 9.075792 7.823387 32 H 7.857570 8.287784 8.010257 7.260603 6.774838 33 H 9.010656 9.967105 10.025148 9.133793 8.086314 34 H 5.029052 5.919682 5.767133 4.660298 3.469939 35 H 6.797458 8.063614 8.383489 7.524546 6.151466 36 H 2.940552 4.261756 5.278611 5.289722 4.289846 37 H 1.085460 2.135607 3.391027 3.878597 3.406453 38 H 2.149554 1.085114 2.159690 3.413113 3.878028 39 H 3.878582 3.413381 2.159011 1.085230 2.150542 40 H 3.400124 3.877627 3.395944 2.144972 1.084711 41 H 8.173391 8.950544 8.566761 7.304351 6.339873 42 H 11.858046 12.838153 12.657854 11.459765 10.358914 43 H 11.002700 12.151465 12.247518 11.207056 9.956029 44 H 7.008890 8.163557 8.483772 7.725456 6.497332 45 H 5.333167 6.430278 6.738173 6.040513 4.860233 46 H 6.415614 7.395062 7.257779 6.091594 4.863872 47 H 6.810543 7.960431 8.093223 7.111366 5.799148 48 H 7.818443 8.911305 8.890576 7.766481 6.489949 26 27 28 29 30 26 C 0.000000 27 C 1.394727 0.000000 28 C 2.409020 1.387495 0.000000 29 C 2.827366 2.431642 1.387707 0.000000 30 C 2.445042 2.789204 2.385254 1.391930 0.000000 31 C 1.396730 2.382842 2.726747 2.397787 1.386472 32 H 5.511138 5.417564 6.194648 6.980220 7.053555 33 H 3.026900 3.503982 3.872033 3.857217 3.417747 34 H 3.192579 3.612284 4.998895 5.878792 5.632050 35 H 2.761368 4.047609 5.008580 5.061862 4.101444 36 H 7.273091 8.290518 9.587440 10.020018 9.201060 37 H 8.271672 9.072606 10.445985 11.098937 10.461241 38 H 9.974431 10.538709 11.924007 12.763406 12.309713 39 H 8.074291 8.095629 9.377780 10.518936 10.509193 40 H 5.839597 6.066296 7.409317 8.421271 8.264499 41 H 2.147160 1.082963 2.149482 3.407626 3.872080 42 H 3.911801 3.408562 2.150157 1.084635 2.165374 43 H 3.413243 3.873603 3.383437 2.165484 1.084919 44 H 2.739250 3.977236 4.907580 4.960180 4.030845 45 H 3.453228 4.465370 5.684328 6.109029 5.413992 46 H 3.328560 3.683666 4.783948 5.489116 5.255797 47 H 4.009165 4.748679 5.679162 6.002131 5.433318 48 H 2.665323 3.208026 3.966764 4.282869 3.884974 31 32 33 34 35 31 C 0.000000 32 H 6.368273 0.000000 33 H 2.966696 4.162871 0.000000 34 H 4.428309 4.983680 4.932375 0.000000 35 H 2.821638 7.099820 4.714280 3.478218 0.000000 36 H 7.831092 8.732162 8.493946 5.171924 5.220100 37 H 9.081832 8.318775 9.186117 5.557906 6.814567 38 H 10.966057 9.036394 10.803720 6.941966 8.936155 39 H 9.373462 7.313057 9.413756 4.960677 8.060922 40 H 7.073315 6.428510 7.510374 2.702214 5.604762 41 H 3.371280 5.062073 4.087941 3.176121 4.531020 42 H 3.392096 7.738092 4.619585 6.934187 6.071040 43 H 2.137714 7.858091 3.943015 6.552760 4.572283 44 H 2.797313 5.163164 2.685909 3.641674 2.564906 45 H 4.096424 4.612802 3.793906 2.552187 3.053877 46 H 4.258587 7.310284 6.154876 2.616342 3.063766 47 H 4.433331 8.530115 6.745265 3.862682 2.518282 48 H 3.079058 7.768096 5.620194 3.718858 2.482388 36 37 38 39 40 36 H 0.000000 37 H 2.326276 0.000000 38 H 4.727543 2.462726 0.000000 39 H 6.303330 4.963774 4.307636 0.000000 40 H 4.756487 4.302154 4.962717 2.477775 0.000000 41 H 8.185562 8.731163 9.990662 7.241886 5.376116 42 H 11.088049 12.183439 13.833974 11.493444 9.441932 43 H 9.716687 11.113914 13.067748 11.477624 9.187718 44 H 5.971689 7.011779 8.964516 8.251731 6.074071 45 H 4.775307 5.427292 7.242373 6.625252 4.573737 46 H 5.811823 6.861166 8.426071 6.311525 3.970083 47 H 5.428315 7.010517 8.900313 7.517296 5.118435 48 H 6.729939 8.111291 9.908134 8.020693 5.636754 41 42 43 44 45 41 H 0.000000 42 H 4.293598 0.000000 43 H 4.956549 2.523362 0.000000 44 H 4.465115 5.956777 4.509852 0.000000 45 H 4.539853 7.164704 6.067820 1.773388 0.000000 46 H 3.522378 6.452923 6.090856 4.758659 4.399757 47 H 4.916772 6.925292 6.014160 4.912222 4.843781 48 H 3.564075 5.187594 4.584897 4.420625 4.745385 46 47 48 46 H 0.000000 47 H 1.776113 0.000000 48 H 1.774200 1.773372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326068 0.0737884 0.0661814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8996703595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8452672187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000035 0.000515 -0.000931 Rot= 1.000000 -0.000027 -0.000010 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2388 2222. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2789 2670. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365783 A.U. after 8 cycles NFock= 8 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 -0.000055638 -0.000104884 -0.000027446 2 9 0.000011706 0.000001948 -0.000003148 3 9 -0.000008144 0.000003007 0.000014744 4 8 -0.000013191 -0.000024829 0.000039151 5 7 0.000098524 0.000019785 -0.000003383 6 7 -0.000023696 -0.000050001 0.000033574 7 7 -0.000003091 0.000042905 -0.000067199 8 7 0.000024298 -0.000092311 0.000007138 9 7 0.000035066 -0.000036472 0.000077199 10 6 -0.000089843 -0.000026094 0.000008773 11 6 0.000050515 0.000063999 -0.000017442 12 6 -0.000018200 0.000028456 0.000053381 13 6 0.000090556 -0.000025038 -0.000007806 14 6 -0.000159824 -0.000051374 -0.000011577 15 6 0.000034316 0.000002442 -0.000016327 16 6 0.000064106 0.000148878 0.000029029 17 6 0.000021253 0.000109217 0.000032650 18 6 -0.000044392 -0.000037899 -0.000052097 19 6 -0.000046426 0.000064086 -0.000139426 20 6 -0.000031266 0.000002058 0.000003955 21 6 -0.000026883 0.000012807 0.000049005 22 6 -0.000027212 0.000005527 0.000055666 23 6 -0.000001347 -0.000013107 0.000037511 24 6 0.000057163 -0.000020863 -0.000034107 25 6 0.000066047 -0.000022573 -0.000018743 26 6 -0.000028498 0.000042605 0.000021102 27 6 -0.000009838 0.000023155 -0.000014637 28 6 0.000079643 -0.000024418 -0.000022171 29 6 -0.000071823 0.000018484 0.000039236 30 6 -0.000000156 0.000018201 -0.000035272 31 6 0.000033199 -0.000031820 0.000009225 32 1 -0.000012293 -0.000003695 0.000000430 33 1 -0.000012958 -0.000010557 0.000020370 34 1 0.000017315 0.000024970 -0.000038787 35 1 0.000002398 -0.000059992 0.000017155 36 1 0.000001053 0.000005000 0.000002308 37 1 0.000009051 -0.000012384 -0.000000721 38 1 -0.000016271 0.000005956 -0.000005174 39 1 -0.000000568 0.000001842 -0.000011098 40 1 0.000001621 -0.000002388 0.000009924 41 1 0.000007623 -0.000010099 -0.000003417 42 1 0.000004009 0.000003584 -0.000010293 43 1 0.000009427 -0.000001819 -0.000001440 44 1 0.000005988 -0.000030471 0.000013027 45 1 -0.000027155 0.000029968 -0.000023461 46 1 -0.000005204 -0.000015084 -0.000009052 47 1 0.000010477 0.000021562 -0.000001754 48 1 -0.000001437 0.000007731 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159824 RMS 0.000040951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120177 RMS 0.000024000 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= -3.02D-06 DEPred=-3.48D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.0607D-01 3.4063D-02 Trust test= 8.67D-01 RLast= 1.14D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00332 0.00344 0.00795 0.00954 Eigenvalues --- 0.01132 0.01206 0.01325 0.01609 0.01670 Eigenvalues --- 0.01726 0.01802 0.01883 0.02048 0.02067 Eigenvalues --- 0.02121 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02195 0.02199 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02275 0.02369 0.02464 0.02509 0.02540 Eigenvalues --- 0.02947 0.03709 0.04551 0.04603 0.05055 Eigenvalues --- 0.05428 0.05578 0.05613 0.05635 0.05925 Eigenvalues --- 0.06822 0.08239 0.08507 0.09413 0.12623 Eigenvalues --- 0.15688 0.15971 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16047 0.16076 0.16368 0.17535 Eigenvalues --- 0.18880 0.19613 0.21337 0.22021 0.22237 Eigenvalues --- 0.22491 0.22969 0.23242 0.23473 0.23674 Eigenvalues --- 0.23913 0.24333 0.24640 0.24965 0.24997 Eigenvalues --- 0.25000 0.25060 0.25401 0.25739 0.25967 Eigenvalues --- 0.26419 0.28025 0.29168 0.30078 0.30470 Eigenvalues --- 0.30789 0.33123 0.33716 0.34439 0.34488 Eigenvalues --- 0.34543 0.34587 0.34766 0.34938 0.35289 Eigenvalues --- 0.35360 0.35368 0.35392 0.35429 0.35440 Eigenvalues --- 0.35646 0.35882 0.35903 0.36045 0.36379 Eigenvalues --- 0.39407 0.41082 0.41528 0.41858 0.42329 Eigenvalues --- 0.42966 0.43433 0.44583 0.45370 0.46239 Eigenvalues --- 0.46559 0.46703 0.46854 0.46963 0.47559 Eigenvalues --- 0.47769 0.47887 0.48291 0.49684 0.52342 Eigenvalues --- 0.52750 0.54021 0.54281 0.56113 0.59541 Eigenvalues --- 0.63971 0.64815 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.46690321D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88578 0.10165 0.28317 -0.13024 -0.10235 RFO-DIIS coefs: 0.00128 -0.00657 -0.02820 -0.00453 Iteration 1 RMS(Cart)= 0.00238400 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27914 0.00002 -0.00031 0.00025 -0.00007 3.27907 R2 3.24084 -0.00001 0.00007 -0.00009 -0.00002 3.24083 R3 2.56182 -0.00001 0.00004 -0.00001 0.00003 2.56185 R4 2.54434 -0.00002 0.00005 -0.00009 -0.00004 2.54431 R5 2.65523 0.00000 -0.00005 0.00004 -0.00001 2.65521 R6 1.84991 -0.00005 0.00016 -0.00021 -0.00005 1.84986 R7 2.54961 -0.00006 -0.00004 -0.00008 -0.00012 2.54948 R8 2.54109 0.00004 -0.00005 0.00014 0.00009 2.54118 R9 2.72570 0.00004 -0.00012 0.00017 0.00004 2.72575 R10 2.49750 -0.00002 0.00005 -0.00004 0.00001 2.49751 R11 2.56642 0.00005 -0.00008 0.00013 0.00005 2.56647 R12 2.49837 -0.00005 0.00001 -0.00008 -0.00007 2.49830 R13 2.46469 0.00005 0.00007 0.00002 0.00009 2.46478 R14 2.60057 0.00000 -0.00003 -0.00000 -0.00003 2.60054 R15 2.19834 0.00009 -0.00005 0.00009 0.00004 2.19837 R16 2.04407 -0.00001 0.00001 -0.00002 -0.00002 2.04405 R17 2.04218 -0.00001 0.00003 -0.00005 -0.00002 2.04216 R18 2.93688 0.00005 -0.00027 0.00039 0.00012 2.93700 R19 2.06083 -0.00003 0.00008 -0.00014 -0.00005 2.06078 R20 2.06197 -0.00003 0.00009 -0.00013 -0.00004 2.06193 R21 2.95283 0.00012 -0.00020 0.00052 0.00033 2.95316 R22 2.87277 0.00002 -0.00008 0.00021 0.00013 2.87290 R23 2.89706 -0.00000 0.00000 0.00001 0.00001 2.89707 R24 2.83822 0.00001 -0.00002 0.00000 -0.00002 2.83820 R25 2.06569 -0.00004 0.00007 -0.00016 -0.00009 2.06559 R26 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R27 2.06541 -0.00002 0.00005 -0.00011 -0.00006 2.06535 R28 2.06567 -0.00000 -0.00002 0.00003 0.00001 2.06568 R29 2.59180 0.00001 -0.00001 0.00003 0.00003 2.59183 R30 2.04290 0.00000 -0.00001 0.00002 0.00001 2.04291 R31 2.77167 0.00003 -0.00002 0.00006 0.00005 2.77172 R32 2.70044 -0.00006 0.00011 -0.00021 -0.00010 2.70034 R33 2.65156 0.00005 -0.00011 0.00020 0.00009 2.65165 R34 2.65110 0.00008 -0.00014 0.00028 0.00014 2.65123 R35 2.61887 -0.00000 0.00003 -0.00007 -0.00004 2.61884 R36 2.05122 -0.00001 0.00002 -0.00005 -0.00002 2.05120 R37 2.65128 0.00006 -0.00013 0.00025 0.00012 2.65140 R38 2.05057 -0.00000 -0.00000 0.00001 0.00001 2.05058 R39 2.64964 0.00003 -0.00008 0.00014 0.00006 2.64971 R40 2.62032 -0.00001 0.00005 -0.00009 -0.00004 2.62028 R41 2.05079 0.00000 -0.00002 0.00004 0.00002 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63565 0.00003 -0.00007 0.00010 0.00003 2.63568 R44 2.63944 -0.00003 0.00003 -0.00005 -0.00002 2.63941 R45 2.62199 0.00001 -0.00002 0.00005 0.00004 2.62202 R46 2.04650 0.00001 -0.00001 0.00003 0.00002 2.04652 R47 2.62239 0.00004 -0.00008 0.00014 0.00006 2.62244 R48 2.63037 -0.00003 0.00006 -0.00011 -0.00004 2.63032 R49 2.04966 0.00001 -0.00003 0.00005 0.00002 2.04968 R50 2.62005 0.00001 -0.00003 0.00003 -0.00000 2.62005 R51 2.05020 -0.00001 0.00001 -0.00002 -0.00001 2.05019 A1 1.56445 -0.00000 0.00005 -0.00004 0.00001 1.56446 A2 1.85022 0.00001 -0.00004 0.00020 0.00017 1.85039 A3 1.91549 0.00005 0.00000 0.00013 0.00013 1.91561 A4 2.11250 -0.00005 0.00044 -0.00036 0.00007 2.11257 A5 2.25111 0.00001 -0.00035 0.00021 -0.00013 2.25097 A6 1.78656 -0.00006 0.00002 -0.00020 -0.00018 1.78637 A7 1.78462 -0.00005 0.00004 -0.00017 -0.00013 1.78448 A8 1.96136 -0.00002 0.00012 -0.00024 -0.00012 1.96123 A9 2.01051 0.00007 -0.00005 0.00024 0.00019 2.01070 A10 2.12154 -0.00004 0.00002 -0.00017 -0.00015 2.12140 A11 2.15110 -0.00003 0.00003 -0.00007 -0.00005 2.15106 A12 1.92756 0.00000 -0.00001 0.00001 -0.00000 1.92755 A13 2.14405 -0.00002 0.00012 -0.00019 -0.00007 2.14398 A14 2.21154 0.00002 -0.00010 0.00018 0.00008 2.21162 A15 1.94261 -0.00004 0.00012 -0.00014 -0.00002 1.94259 A16 1.90274 0.00002 -0.00045 0.00040 -0.00004 1.90270 A17 1.86607 0.00002 0.00020 0.00008 0.00028 1.86635 A18 1.93496 0.00000 -0.00012 0.00003 -0.00008 1.93488 A19 1.91761 0.00002 0.00002 0.00003 0.00005 1.91766 A20 1.89806 -0.00002 0.00024 -0.00041 -0.00017 1.89789 A21 1.91656 0.00001 0.00001 0.00003 0.00003 1.91659 A22 1.93046 -0.00001 0.00021 -0.00023 -0.00002 1.93044 A23 1.87344 0.00000 0.00000 0.00004 0.00004 1.87347 A24 1.91032 0.00002 -0.00005 0.00014 0.00010 1.91042 A25 1.90254 -0.00004 0.00002 -0.00018 -0.00016 1.90239 A26 1.93006 0.00002 -0.00019 0.00020 0.00001 1.93007 A27 1.93994 -0.00003 0.00009 -0.00019 -0.00010 1.93983 A28 1.91472 -0.00002 0.00033 -0.00060 -0.00026 1.91446 A29 1.88966 0.00003 -0.00030 0.00058 0.00028 1.88994 A30 1.91339 0.00005 -0.00034 0.00059 0.00025 1.91365 A31 1.90950 -0.00002 0.00006 -0.00017 -0.00011 1.90939 A32 1.89595 -0.00002 0.00016 -0.00021 -0.00005 1.89590 A33 1.92099 0.00003 -0.00013 0.00028 0.00015 1.92114 A34 1.92902 -0.00002 0.00011 -0.00024 -0.00013 1.92889 A35 1.92850 -0.00002 0.00005 -0.00008 -0.00003 1.92847 A36 1.89763 -0.00000 -0.00004 0.00004 0.00001 1.89763 A37 1.89445 -0.00000 -0.00005 0.00007 0.00002 1.89447 A38 1.89245 0.00001 0.00006 -0.00007 -0.00001 1.89244 A39 1.98198 0.00000 -0.00005 0.00011 0.00006 1.98204 A40 2.15596 -0.00005 0.00039 -0.00021 0.00018 2.15614 A41 2.14525 0.00005 -0.00035 0.00010 -0.00025 2.14500 A42 1.92649 0.00001 0.00002 -0.00006 -0.00004 1.92644 A43 2.10822 -0.00000 -0.00007 0.00003 -0.00004 2.10819 A44 2.24819 -0.00000 0.00004 0.00001 0.00005 2.24824 A45 1.99039 0.00002 -0.00014 0.00024 0.00010 1.99049 A46 2.08379 -0.00000 0.00010 -0.00017 -0.00007 2.08372 A47 2.20894 -0.00001 0.00003 -0.00006 -0.00003 2.20891 A48 2.11555 -0.00001 -0.00001 0.00001 -0.00000 2.11554 A49 2.08950 -0.00000 0.00008 -0.00014 -0.00006 2.08944 A50 2.07814 0.00001 -0.00007 0.00014 0.00006 2.07820 A51 2.10696 -0.00001 0.00005 -0.00009 -0.00004 2.10693 A52 2.09781 0.00001 -0.00009 0.00014 0.00006 2.09786 A53 2.07825 -0.00000 0.00003 -0.00005 -0.00002 2.07823 A54 2.08867 -0.00002 0.00007 -0.00013 -0.00006 2.08861 A55 2.10160 -0.00001 0.00006 -0.00012 -0.00006 2.10154 A56 2.09287 0.00003 -0.00013 0.00025 0.00012 2.09299 A57 2.09252 -0.00000 0.00008 -0.00012 -0.00004 2.09248 A58 2.09358 -0.00004 0.00009 -0.00018 -0.00009 2.09349 A59 2.09708 0.00004 -0.00016 0.00029 0.00013 2.09721 A60 2.08837 -0.00003 0.00012 -0.00021 -0.00009 2.08827 A61 2.09288 0.00003 -0.00014 0.00025 0.00011 2.09298 A62 2.10194 0.00000 0.00002 -0.00003 -0.00001 2.10192 A63 2.10711 0.00001 -0.00001 0.00001 -0.00000 2.10710 A64 2.08260 -0.00000 -0.00002 0.00003 0.00002 2.08261 A65 2.09345 -0.00001 0.00003 -0.00004 -0.00001 2.09344 A66 2.10006 0.00001 -0.00004 0.00009 0.00004 2.10010 A67 2.13672 0.00000 -0.00002 0.00004 0.00002 2.13674 A68 2.04579 -0.00002 0.00006 -0.00012 -0.00006 2.04573 A69 2.09374 0.00001 -0.00006 0.00011 0.00005 2.09378 A70 2.08745 -0.00000 -0.00001 -0.00002 -0.00003 2.08742 A71 2.10199 -0.00001 0.00008 -0.00010 -0.00002 2.10197 A72 2.07045 0.00000 -0.00003 0.00004 0.00001 2.07046 A73 2.07688 0.00002 -0.00007 0.00012 0.00005 2.07693 A74 2.13585 -0.00003 0.00009 -0.00016 -0.00007 2.13579 A75 2.06318 0.00002 -0.00007 0.00012 0.00005 2.06323 A76 2.10049 -0.00001 0.00005 -0.00009 -0.00004 2.10045 A77 2.11952 -0.00001 0.00002 -0.00003 -0.00001 2.11951 A78 2.08239 -0.00001 0.00003 -0.00007 -0.00004 2.08235 A79 2.11930 -0.00000 0.00001 -0.00000 0.00001 2.11931 A80 2.08149 0.00001 -0.00004 0.00008 0.00003 2.08153 A81 2.08329 -0.00001 0.00002 -0.00004 -0.00002 2.08327 A82 2.05442 -0.00001 0.00004 -0.00009 -0.00005 2.05437 A83 2.14542 0.00002 -0.00006 0.00013 0.00007 2.14549 A84 3.14233 -0.00007 0.00048 -0.00109 -0.00061 3.14171 A85 3.14175 0.00002 0.00024 0.00052 0.00076 3.14251 D1 -0.00058 0.00007 0.00094 0.00070 0.00164 0.00106 D2 3.13932 0.00004 0.00017 0.00107 0.00123 3.14055 D3 0.00884 -0.00007 -0.00091 -0.00076 -0.00167 0.00717 D4 -3.10938 -0.00002 -0.00038 -0.00014 -0.00052 -3.10991 D5 1.28311 0.00002 0.00157 -0.00041 0.00116 1.28427 D6 -0.82712 -0.00000 0.00149 -0.00045 0.00103 -0.82609 D7 -2.93415 -0.00002 0.00159 -0.00058 0.00101 -2.93314 D8 0.00856 -0.00000 -0.00022 0.00011 -0.00011 0.00845 D9 3.06137 -0.00000 0.00072 -0.00012 0.00060 3.06197 D10 -0.01019 0.00001 0.00026 -0.00005 0.00021 -0.00997 D11 3.13958 0.00000 -0.00024 0.00021 -0.00002 3.13956 D12 -3.05389 0.00001 -0.00084 0.00025 -0.00059 -3.05447 D13 0.09588 0.00001 -0.00134 0.00051 -0.00082 0.09506 D14 -1.55701 -0.00000 0.00083 0.00071 0.00153 -1.55547 D15 2.58639 0.00001 0.00120 0.00048 0.00168 2.58807 D16 0.53733 0.00001 0.00105 0.00071 0.00175 0.53908 D17 1.47702 0.00000 0.00201 0.00041 0.00241 1.47944 D18 -0.66277 0.00001 0.00238 0.00018 0.00256 -0.66020 D19 -2.71183 0.00002 0.00222 0.00041 0.00263 -2.70919 D20 -0.00449 -0.00000 0.00012 -0.00015 -0.00003 -0.00452 D21 3.12912 0.00000 0.00009 0.00005 0.00014 3.12926 D22 -0.00132 0.00001 0.00003 0.00012 0.00015 -0.00116 D23 -3.13478 -0.00000 0.00006 -0.00008 -0.00002 -3.13479 D24 0.00681 -0.00001 -0.00017 -0.00004 -0.00021 0.00660 D25 3.13983 -0.00000 0.00035 -0.00032 0.00003 3.13987 D26 -0.00793 -0.00005 -0.00069 -0.00043 -0.00112 -0.00906 D27 3.13534 -0.00002 0.00007 -0.00080 -0.00072 3.13462 D28 0.01515 -0.00001 -0.00004 -0.00017 -0.00021 0.01494 D29 -3.13833 0.00001 0.00013 0.00008 0.00021 -3.13812 D30 0.94273 0.00000 0.00125 -0.00026 0.00099 0.94372 D31 3.06506 0.00000 0.00148 -0.00044 0.00104 3.06609 D32 -1.10511 0.00001 0.00123 -0.00021 0.00101 -1.10410 D33 3.06386 0.00000 0.00068 0.00018 0.00086 3.06472 D34 -1.09700 0.00000 0.00091 0.00000 0.00091 -1.09609 D35 1.01602 0.00001 0.00066 0.00023 0.00088 1.01691 D36 -1.12082 -0.00001 0.00091 -0.00029 0.00062 -1.12020 D37 1.00150 -0.00001 0.00114 -0.00047 0.00067 1.00218 D38 3.11452 0.00000 0.00089 -0.00025 0.00065 3.11517 D39 -1.04084 -0.00002 0.00035 -0.00002 0.00033 -1.04051 D40 1.07818 0.00002 0.00020 0.00020 0.00040 1.07858 D41 -3.13858 0.00000 0.00040 -0.00006 0.00034 -3.13824 D42 3.12842 -0.00003 0.00024 0.00000 0.00024 3.12866 D43 -1.03575 0.00000 0.00009 0.00022 0.00031 -1.03544 D44 1.03067 -0.00002 0.00030 -0.00004 0.00026 1.03093 D45 1.03215 -0.00000 0.00036 0.00000 0.00036 1.03252 D46 -3.13202 0.00003 0.00022 0.00022 0.00043 -3.13158 D47 -1.06559 0.00001 0.00042 -0.00004 0.00038 -1.06521 D48 -0.03434 0.00001 0.00043 0.00009 0.00052 -0.03382 D49 -3.13704 0.00001 0.00050 -0.00006 0.00044 -3.13660 D50 2.04063 0.00000 0.00045 0.00005 0.00050 2.04113 D51 -1.06207 0.00000 0.00052 -0.00011 0.00041 -1.06166 D52 -2.14163 0.00001 0.00029 0.00024 0.00052 -2.14111 D53 1.03885 0.00001 0.00036 0.00008 0.00044 1.03929 D54 1.00491 -0.00000 -0.00041 0.00064 0.00023 1.00515 D55 3.10127 0.00000 -0.00046 0.00071 0.00025 3.10152 D56 -1.08716 -0.00001 -0.00029 0.00042 0.00014 -1.08703 D57 -1.11488 0.00001 -0.00065 0.00112 0.00046 -1.11442 D58 0.98147 0.00001 -0.00071 0.00119 0.00048 0.98196 D59 3.07623 -0.00000 -0.00054 0.00090 0.00037 3.07660 D60 3.09086 0.00001 -0.00068 0.00113 0.00044 3.09131 D61 -1.09597 0.00001 -0.00074 0.00120 0.00046 -1.09550 D62 0.99879 -0.00000 -0.00056 0.00091 0.00035 0.99914 D63 2.34176 0.00001 -0.00176 -0.00015 -0.00191 2.33985 D64 -0.80168 -0.00002 -0.00261 0.00025 -0.00235 -0.80404 D65 -1.80654 0.00000 -0.00166 -0.00039 -0.00205 -1.80859 D66 1.33320 -0.00003 -0.00250 0.00001 -0.00249 1.33071 D67 0.27923 0.00000 -0.00168 -0.00038 -0.00207 0.27717 D68 -2.86421 -0.00003 -0.00253 0.00002 -0.00251 -2.86672 D69 -0.01527 0.00006 0.00074 0.00069 0.00143 -0.01383 D70 3.13922 0.00004 0.00056 0.00042 0.00098 3.14020 D71 3.10056 0.00001 0.00015 0.00001 0.00016 3.10073 D72 -0.02814 -0.00001 -0.00003 -0.00026 -0.00029 -0.02843 D73 2.85240 -0.00000 -0.00010 0.00044 0.00034 2.85273 D74 -0.28707 -0.00000 -0.00016 0.00055 0.00039 -0.28668 D75 -0.30271 0.00001 0.00009 0.00073 0.00082 -0.30190 D76 2.84101 0.00002 0.00002 0.00084 0.00087 2.84187 D77 3.13293 0.00000 -0.00002 -0.00000 -0.00003 3.13291 D78 -0.02855 0.00000 -0.00012 0.00019 0.00008 -0.02847 D79 -0.01077 -0.00000 0.00005 -0.00012 -0.00008 -0.01085 D80 3.11094 0.00000 -0.00005 0.00007 0.00003 3.11096 D81 -3.13633 -0.00000 0.00003 -0.00004 -0.00001 -3.13634 D82 -0.00362 -0.00000 0.00002 0.00001 0.00003 -0.00359 D83 0.00734 -0.00000 -0.00003 0.00007 0.00004 0.00738 D84 3.14005 -0.00000 -0.00005 0.00013 0.00008 3.14013 D85 0.00688 0.00000 -0.00004 0.00010 0.00006 0.00694 D86 3.13838 0.00000 -0.00006 0.00014 0.00008 3.13847 D87 -3.11505 -0.00000 0.00006 -0.00010 -0.00004 -3.11509 D88 0.01646 -0.00000 0.00004 -0.00006 -0.00002 0.01644 D89 3.13831 -0.00000 -0.00002 0.00003 0.00001 3.13833 D90 0.00052 -0.00000 0.00001 -0.00002 -0.00002 0.00051 D91 0.00676 -0.00000 0.00000 -0.00001 -0.00001 0.00676 D92 -3.13103 -0.00000 0.00003 -0.00006 -0.00003 -3.13106 D93 3.14150 0.00000 0.00003 -0.00008 -0.00005 3.14145 D94 0.00377 0.00000 0.00001 -0.00003 -0.00002 0.00375 D95 -0.00390 0.00000 0.00001 -0.00002 -0.00002 -0.00391 D96 3.14156 0.00000 -0.00002 0.00003 0.00001 3.14156 D97 -0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00002 -0.00006 -0.00003 -3.13279 D99 3.13761 -0.00000 0.00003 -0.00005 -0.00002 3.13759 D100 0.00496 -0.00000 0.00005 -0.00011 -0.00006 0.00490 D101 -3.10375 0.00000 -0.00020 0.00014 -0.00006 -3.10380 D102 0.03205 0.00001 -0.00015 0.00018 0.00003 0.03208 D103 0.00093 -0.00000 -0.00027 0.00029 0.00002 0.00096 D104 3.13673 0.00000 -0.00021 0.00033 0.00011 3.13684 D105 -0.02766 0.00000 0.00005 0.00021 0.00026 -0.02740 D106 3.10264 -0.00000 0.00029 -0.00025 0.00004 3.10268 D107 -3.13151 0.00001 0.00012 0.00006 0.00018 -3.13132 D108 -0.00121 -0.00000 0.00036 -0.00041 -0.00004 -0.00125 D109 3.13923 0.00000 0.00010 -0.00010 0.00000 3.13924 D110 0.00011 -0.00000 0.00003 -0.00004 -0.00001 0.00010 D111 0.00349 -0.00000 0.00005 -0.00014 -0.00009 0.00340 D112 -3.13564 -0.00000 -0.00002 -0.00007 -0.00010 -3.13573 D113 -3.14005 0.00000 0.00006 -0.00006 0.00001 -3.14004 D114 0.00103 -0.00000 -0.00000 0.00000 -0.00000 0.00103 D115 -0.00093 0.00000 0.00013 -0.00012 0.00001 -0.00092 D116 3.14014 -0.00000 0.00007 -0.00006 0.00001 3.14015 D117 0.00067 -0.00000 -0.00004 0.00001 -0.00003 0.00064 D118 3.14124 -0.00000 -0.00004 -0.00004 -0.00007 3.14117 D119 -3.14040 -0.00000 0.00002 -0.00005 -0.00003 -3.14042 D120 0.00017 -0.00000 0.00003 -0.00010 -0.00007 0.00010 D121 3.13088 -0.00000 0.00003 -0.00020 -0.00017 3.13071 D122 0.00040 0.00000 -0.00021 0.00026 0.00005 0.00045 D123 -0.00971 -0.00000 0.00002 -0.00015 -0.00013 -0.00984 D124 -3.14019 0.00000 -0.00022 0.00031 0.00009 -3.14010 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.010951 0.000006 NO RMS Displacement 0.002384 0.000004 NO Predicted change in Energy=-6.860988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996315 7.982094 6.705558 2 9 0 -2.013809 10.798104 2.824307 3 9 0 2.462858 9.474474 0.053698 4 8 0 1.049109 8.394580 4.507557 5 7 0 1.083256 11.159686 5.096491 6 7 0 2.107930 10.875507 5.926809 7 7 0 2.701789 12.489502 4.456341 8 7 0 -0.529612 7.362053 6.476316 9 7 0 3.815790 4.265456 11.911844 10 6 0 3.050803 11.699840 5.504722 11 6 0 1.455256 12.114393 4.225595 12 6 0 -0.144613 10.404348 5.144731 13 6 0 -0.084246 9.167983 4.204903 14 6 0 -1.387803 8.322514 4.372493 15 6 0 -1.376923 7.100178 3.447259 16 6 0 -1.520199 7.874195 5.799806 17 6 0 -2.201913 7.294954 8.061247 18 6 0 -0.888363 7.035350 7.764085 19 6 0 3.016811 4.737783 11.210505 20 6 0 0.111865 6.450763 8.663584 21 6 0 -0.089072 6.418842 10.051949 22 6 0 0.858241 5.854749 10.891544 23 6 0 2.035025 5.316987 10.348796 24 6 0 2.251670 5.350742 8.963880 25 6 0 1.294778 5.914103 8.133445 26 6 0 0.062741 9.644669 2.768800 27 6 0 1.203185 9.322861 2.033184 28 6 0 1.350012 9.799389 0.738363 29 6 0 0.393953 10.598902 0.127997 30 6 0 -0.749253 10.926307 0.851385 31 6 0 -0.893882 10.448718 2.144941 32 1 0 4.023517 11.736110 5.976432 33 1 0 0.795032 12.500860 3.462326 34 1 0 0.849618 7.942054 5.352352 35 1 0 -2.242528 8.957424 4.125254 36 1 0 -2.740083 7.101690 8.978698 37 1 0 -0.984467 6.854315 10.484184 38 1 0 0.699039 5.835349 11.964744 39 1 0 3.163309 4.933671 8.548290 40 1 0 1.453727 5.935391 7.060660 41 1 0 1.971923 8.705280 2.480913 42 1 0 0.543107 10.954485 -0.885793 43 1 0 -1.529533 11.548130 0.425313 44 1 0 -0.974640 11.057781 4.873981 45 1 0 -0.277176 10.078920 6.177726 46 1 0 -0.498249 6.483793 3.650650 47 1 0 -2.273636 6.494762 3.601819 48 1 0 -1.347385 7.412972 2.400274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894828 0.000000 3 F 8.733672 5.428519 0.000000 4 O 4.622424 4.241664 4.796011 0.000000 5 N 5.415634 3.858156 5.492995 2.827334 0.000000 6 N 5.918751 5.159480 6.048330 3.048012 1.349127 7 N 7.605531 5.268892 5.341418 4.416148 2.190400 8 N 2.553747 5.229383 7.393729 2.726625 4.350549 9 N 9.344709 12.619154 13.022286 8.917829 10.072050 10 C 7.199394 5.800693 5.917060 3.990721 2.080783 11 C 6.560686 3.966186 5.038766 3.752528 1.344734 12 C 4.054097 3.005545 5.795014 2.422835 1.442403 13 C 4.017432 2.878636 4.879977 1.405079 2.474848 14 C 2.854188 2.986186 5.899712 2.441716 3.831430 15 C 3.743892 3.803728 5.647783 2.947090 5.025142 16 C 1.735208 4.200772 7.172405 2.922679 4.250539 17 C 1.714971 6.303410 9.520045 4.940348 5.875226 18 C 2.541704 6.310812 8.753861 4.025702 5.292777 19 C 8.183996 11.504909 12.133320 7.885020 9.075277 20 C 3.979902 7.583865 9.423383 4.682885 5.986795 21 C 4.700441 8.667257 10.761703 5.994938 6.957480 22 C 6.075004 9.887656 11.538463 6.873315 7.859748 23 C 6.759464 10.151533 11.111111 6.675604 7.913894 24 C 6.290101 9.249995 9.820444 5.529007 7.075714 25 C 4.972818 7.936444 8.906344 4.400021 6.064979 26 C 5.255478 2.376037 3.627852 2.357736 2.958863 27 C 6.423748 3.626467 2.351197 2.647257 3.573815 28 C 7.602666 4.082142 1.346389 4.033714 4.573275 29 C 7.848944 3.620372 2.355892 4.946596 5.047331 30 C 6.927411 2.346904 3.614109 4.797014 4.629631 31 C 5.594970 1.355671 4.073101 3.684650 3.623009 32 H 7.993892 6.874958 6.529122 4.708558 3.122771 33 H 6.731428 3.346047 4.853803 4.244832 2.133616 34 H 4.077251 4.769407 5.746876 0.978904 3.236233 35 H 2.859622 2.265585 6.243842 3.361223 4.105374 36 H 2.451108 7.215780 10.599827 6.001720 6.793879 37 H 4.426898 8.676793 11.293553 6.498302 7.199927 38 H 6.776665 10.748770 12.578844 7.891886 8.698799 39 H 7.115441 9.693198 9.657516 5.724968 7.416522 40 H 4.911004 7.322326 7.914605 3.567865 5.593610 41 H 6.561556 4.514852 2.593077 2.248424 3.695279 42 H 8.887701 4.508560 2.599716 5.991442 6.010124 43 H 7.369501 2.559734 4.514126 5.767060 5.366326 44 H 4.111168 2.312675 6.128489 3.364887 2.072397 45 H 3.474048 3.844286 6.736235 2.717627 2.046436 46 H 4.221102 4.646831 5.536280 2.603788 5.143499 47 H 3.516763 4.380729 6.625875 3.933231 5.938374 48 H 4.645249 3.476067 4.926882 3.338769 5.216844 6 7 8 9 10 6 N 0.000000 7 N 2.262725 0.000000 8 N 4.427522 6.388504 0.000000 9 N 9.079108 11.156185 7.616850 0.000000 10 C 1.321624 1.358117 5.707868 9.844109 0.000000 11 C 2.203396 1.322042 5.620515 11.236386 2.086574 12 C 2.430553 3.594962 3.343187 9.958143 3.466781 13 C 3.268981 4.342545 2.935823 9.931869 4.234189 14 C 4.599329 5.839143 2.466789 10.018928 5.691177 15 C 5.704864 6.833663 3.156216 10.327106 6.707816 16 C 4.710342 6.397745 1.304307 8.879909 5.967972 17 C 5.995910 8.001561 2.305016 7.760007 7.316410 18 C 5.205782 7.319709 1.376149 6.856040 6.509932 19 C 8.149550 10.286259 6.471203 1.163330 9.001519 20 C 5.572483 7.802242 2.454808 5.389418 6.794746 21 C 6.457976 8.715082 3.724094 4.831587 7.643626 22 C 7.170657 9.424991 4.867478 3.509125 8.245621 23 C 7.103269 9.306481 5.075014 2.592289 8.076984 24 C 6.306147 8.454727 4.238972 3.509247 7.274299 25 C 5.490536 7.663983 2.858502 4.832168 6.593068 26 C 3.958633 4.231482 4.393961 11.252403 4.542852 27 C 4.288308 4.259708 5.156431 11.401359 4.595138 28 C 5.352797 4.784074 6.511351 12.710278 5.405791 29 C 6.053136 5.256904 7.185494 13.808714 6.097548 30 C 5.824604 5.229626 6.662732 13.694536 6.057419 31 C 4.847221 4.736688 5.331135 12.482233 5.330475 32 H 2.100613 2.150638 6.333502 9.543738 1.081665 33 H 3.230968 2.150330 6.102963 12.179541 3.146668 34 H 3.243223 4.991258 1.871356 8.083471 4.357680 35 H 5.084401 6.085348 3.317647 10.924686 6.119079 36 H 6.859953 8.893492 3.349013 7.721855 8.169813 37 H 6.819280 9.037628 4.065428 5.637630 8.034772 38 H 7.990296 10.230586 5.827800 3.490201 9.036312 39 H 6.579619 8.605093 4.881371 3.490809 7.420040 40 H 5.110611 7.162158 2.512062 5.648187 6.180652 41 H 4.074627 4.330745 4.901549 10.585573 4.390306 42 H 6.990455 5.962766 8.261776 14.806522 6.905272 43 H 6.629481 5.919413 7.425478 14.613357 6.841263 44 H 3.262500 3.967414 4.052645 10.891070 4.124834 45 H 2.527101 4.200988 2.744858 9.133939 3.762413 46 H 5.591084 6.852585 2.959174 9.580150 6.575750 47 H 6.617751 7.837217 3.472254 10.540752 7.685280 48 H 6.030323 6.811342 4.157579 11.270989 6.881779 11 12 13 14 15 11 C 0.000000 12 C 2.515681 0.000000 13 C 3.324429 1.554194 0.000000 14 C 4.741615 2.544780 1.562743 0.000000 15 C 5.811144 3.913762 2.553596 1.533063 0.000000 16 C 5.413941 2.953478 2.505906 1.501912 2.480748 17 C 7.163387 4.733591 4.781647 3.914788 4.691209 18 C 6.618923 4.331781 4.226406 3.661847 4.344868 19 C 10.278220 8.882465 8.849955 8.888720 9.227882 20 C 7.319642 5.298957 5.225092 4.915884 5.463358 21 C 8.292808 6.322035 6.461095 6.129183 6.763484 22 C 9.163758 7.398002 7.521767 7.323428 7.871749 23 C 9.167032 7.596997 7.554397 7.514329 7.902682 24 C 8.296542 6.772518 6.532664 6.569477 6.830836 25 C 7.330801 5.582701 5.284211 5.209745 5.523142 26 C 3.187614 2.503028 1.520271 2.534562 3.001229 27 C 3.558491 3.559199 2.529393 3.631293 3.687395 28 C 4.187016 4.692116 3.804296 4.783690 4.696810 29 C 4.495930 5.049310 4.347110 5.135402 5.137564 30 C 4.201988 4.367019 3.844479 4.425572 4.666025 31 C 3.552751 3.092266 2.557192 3.118764 3.625200 32 H 3.131213 4.454057 5.158228 6.596033 7.553366 33 H 1.080663 2.847593 3.525992 4.801224 5.821080 34 H 4.364034 2.663549 1.921365 2.472029 3.048872 35 H 4.863140 2.744844 2.169990 1.093066 2.158312 36 H 8.082083 5.687119 5.840562 4.953402 5.696932 37 H 8.531742 6.466673 6.752247 6.298496 7.052148 38 H 9.994634 8.252277 8.481458 8.257311 8.857594 39 H 8.553707 7.242573 6.880481 7.045151 7.164354 40 H 6.798358 5.118305 4.579341 4.582454 4.735607 41 H 3.864313 3.802957 2.722879 3.874578 3.837310 42 H 5.320121 6.094492 5.431422 6.189125 6.108808 43 H 4.865363 5.049668 4.694598 5.099502 5.379565 44 H 2.727861 1.090516 2.193582 2.811384 4.226108 45 H 3.309877 1.091126 2.181527 2.752694 4.187816 46 H 5.987521 4.210473 2.771907 2.166393 1.092413 47 H 6.773034 4.711495 3.507599 2.172399 1.092938 48 H 5.769745 4.234032 2.816428 2.172222 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.431948 0.000000 18 C 2.227391 1.371537 0.000000 19 C 7.726397 6.609995 5.692716 0.000000 20 C 3.590406 2.535555 1.466730 4.226088 0.000000 21 C 4.716662 3.032254 2.500654 3.716817 1.403193 22 C 5.971678 4.410138 3.771664 2.451280 2.424070 23 C 6.314447 5.205466 4.263766 1.428959 2.797129 24 C 5.532285 4.942582 3.759950 2.451221 2.424663 25 C 4.148725 3.760161 2.481880 3.717181 1.402973 26 C 3.850620 6.217702 5.715419 10.201296 6.704620 27 C 4.868562 7.214198 6.515406 10.418033 7.307677 28 C 6.128840 8.515456 7.874706 11.750057 8.692263 29 C 6.577038 8.977252 8.523678 12.808361 9.494361 30 C 5.864863 8.202382 7.933745 12.640904 9.044472 31 C 4.514253 6.830802 6.574639 11.405821 7.712838 32 H 6.758578 7.926305 7.029895 8.796906 7.103288 33 H 5.677159 7.565264 7.156169 11.190887 8.007714 34 H 2.412645 4.131428 3.107917 7.020117 3.705738 35 H 2.121148 4.272880 4.332346 9.780941 5.694116 36 H 3.491452 1.081061 2.215525 6.611418 2.942212 37 H 4.823958 2.747173 2.727811 4.584482 2.163188 38 H 6.862097 5.077722 4.648160 2.673125 3.408983 39 H 6.175442 5.882047 4.631207 2.673430 3.409717 40 H 3.767353 4.026573 2.681437 4.593334 2.153037 41 H 4.888832 7.109857 6.235528 9.645653 6.838720 42 H 7.644779 10.048723 9.603599 13.823424 10.566934 43 H 6.510227 8.766362 8.639089 13.541434 9.825805 44 H 3.360060 5.081706 4.953796 9.799265 6.063514 45 H 2.559051 3.873336 3.486173 8.044064 4.415242 46 H 2.756170 4.797273 4.168543 8.517958 5.050033 47 H 2.702157 4.531220 4.419918 9.432281 5.595893 48 H 3.435026 5.726322 5.396643 10.189358 6.502638 21 22 23 24 25 21 C 0.000000 22 C 1.385829 0.000000 23 C 2.411222 1.403062 0.000000 24 C 2.793529 2.431370 1.402165 0.000000 25 C 2.418772 2.793063 2.410870 1.386594 0.000000 26 C 7.967011 8.998627 8.948468 7.849091 6.649394 27 C 8.625767 9.519314 9.267599 8.056774 6.988648 28 C 10.012090 10.903628 10.626457 9.394816 8.353785 29 C 10.779195 11.771852 11.621381 10.443521 9.319121 30 C 10.266619 11.362638 11.376181 10.291018 9.073513 31 C 8.911138 10.033820 10.110212 9.076441 7.824010 32 H 7.861079 8.292629 8.017282 7.268921 6.781923 33 H 9.010867 9.968354 10.028414 9.138549 8.090393 34 H 5.028671 5.919423 5.767203 4.660878 3.470624 35 H 6.797609 8.063749 8.383479 7.524512 6.151417 36 H 2.940409 4.261664 5.278635 5.289956 4.290095 37 H 1.085448 2.135567 3.391023 3.878742 3.406601 38 H 2.149505 1.085118 2.159825 3.413312 3.878139 39 H 3.878750 3.413585 2.159115 1.085241 2.150523 40 H 3.400259 3.877729 3.395905 2.144942 1.084705 41 H 8.172888 8.950114 8.566686 7.304796 6.340372 42 H 11.857736 12.837924 12.657931 11.460244 10.359397 43 H 11.002574 12.151463 12.247805 11.207687 9.956620 44 H 7.008233 8.163459 8.484598 7.727007 6.498598 45 H 5.333025 6.430620 6.739444 6.042630 4.862260 46 H 6.414692 7.393667 7.255624 6.089029 4.861578 47 H 6.810453 7.959797 8.091565 7.109071 5.797101 48 H 7.817913 8.910360 8.888917 7.764465 6.488210 26 27 28 29 30 26 C 0.000000 27 C 1.394742 0.000000 28 C 2.409083 1.387515 0.000000 29 C 2.827385 2.431640 1.387738 0.000000 30 C 2.445079 2.789212 2.385295 1.391907 0.000000 31 C 1.396718 2.382799 2.726747 2.397737 1.386469 32 H 5.509154 5.415464 6.191598 6.976473 7.049910 33 H 3.029035 3.508377 3.876328 3.859541 3.417755 34 H 3.192618 3.612272 4.998897 5.878805 5.632127 35 H 2.761619 4.047622 5.008620 5.061971 4.101779 36 H 7.272235 8.289942 9.586948 10.019361 9.200235 37 H 8.271026 9.071877 10.445300 11.098315 10.460749 38 H 9.974025 10.538159 11.923465 12.762959 12.309434 39 H 8.075241 8.096523 9.378604 10.519767 10.510098 40 H 5.840689 6.067392 7.410308 8.422189 8.265438 41 H 2.147163 1.082971 2.149495 3.407640 3.872095 42 H 3.911831 3.408567 2.150169 1.084646 2.165358 43 H 3.413273 3.873605 3.383471 2.165463 1.084913 44 H 2.739494 3.977813 4.908247 4.960644 4.031050 45 H 3.453244 4.465459 5.684413 6.109012 5.413948 46 H 3.329190 3.683936 4.784418 5.489921 5.256883 47 H 4.009301 4.748373 5.678976 6.002286 5.433895 48 H 2.665472 3.207467 3.966470 4.283182 3.885915 31 32 33 34 35 31 C 0.000000 32 H 6.365416 0.000000 33 H 2.966347 4.162775 0.000000 34 H 4.428390 4.985777 4.935371 0.000000 35 H 2.822134 7.100090 4.714041 3.478234 0.000000 36 H 7.830152 8.731423 8.489902 5.171321 5.219888 37 H 9.081350 8.320557 9.184584 5.557226 6.814821 38 H 10.965815 9.040521 10.804137 6.941514 8.936318 39 H 9.374402 7.323085 9.420091 4.961608 8.060825 40 H 7.074297 6.436436 7.515802 2.703694 5.604604 41 H 3.371245 5.060990 4.093247 3.176042 4.530898 42 H 3.392063 7.733972 4.621783 6.934201 6.071129 43 H 2.137728 7.854083 3.941413 6.552850 4.572711 44 H 2.797345 5.163052 2.684583 3.642047 2.565080 45 H 4.096392 4.613324 3.793260 2.552862 3.054997 46 H 4.259614 7.310435 6.157364 2.615159 3.063757 47 H 4.433958 8.530221 6.746065 3.861831 2.517868 48 H 3.080034 7.766918 5.621788 3.717729 2.482371 36 37 38 39 40 36 H 0.000000 37 H 2.325913 0.000000 38 H 4.727330 2.462629 0.000000 39 H 6.303617 4.963930 4.307878 0.000000 40 H 4.756802 4.302294 4.962823 2.477732 0.000000 41 H 8.185091 8.730331 9.989985 7.242755 5.377257 42 H 11.087450 12.182827 13.833517 11.494241 9.442809 43 H 9.715794 11.113500 13.067550 11.478527 9.188607 44 H 5.967927 7.010250 8.964035 8.253961 6.075970 45 H 4.772343 5.426226 7.242270 6.627978 4.576508 46 H 5.813408 6.860823 8.424853 6.308467 3.967256 47 H 5.431093 7.011291 8.900009 7.514316 5.115634 48 H 6.731431 8.111314 9.907363 8.018191 5.634595 41 42 43 44 45 41 H 0.000000 42 H 4.293617 0.000000 43 H 4.956559 2.523341 0.000000 44 H 4.465789 5.957283 4.509877 0.000000 45 H 4.540018 7.164690 6.067720 1.773239 0.000000 46 H 3.522079 6.453745 6.092114 4.758661 4.399991 47 H 4.916055 6.925448 6.015015 4.911917 4.844311 48 H 3.562916 5.187920 4.586195 4.420723 4.745710 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774217 1.773347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326286 0.0737622 0.0661840 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8427215490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7883188384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.001136 0.000729 -0.000841 Rot= 1.000000 -0.000025 -0.000001 0.000034 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2598 2462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2427 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365835 A.U. after 8 cycles NFock= 8 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 -0.000018331 0.000034119 0.000013972 2 9 0.000003833 -0.000018142 -0.000005413 3 9 -0.000003510 0.000002892 0.000007386 4 8 -0.000029934 -0.000018850 0.000011989 5 7 -0.000023546 0.000035717 -0.000021301 6 7 0.000004423 0.000015296 -0.000003136 7 7 -0.000001729 0.000016567 -0.000008827 8 7 -0.000016445 -0.000003843 0.000018375 9 7 0.000032753 0.000000910 0.000033849 10 6 0.000010051 -0.000034132 0.000032652 11 6 0.000014113 -0.000000050 -0.000016997 12 6 -0.000007940 -0.000020299 0.000018958 13 6 0.000049578 0.000010761 -0.000021603 14 6 -0.000094839 -0.000056833 -0.000016437 15 6 0.000038539 0.000016290 -0.000006457 16 6 0.000077966 -0.000000411 -0.000026699 17 6 -0.000006975 -0.000014065 -0.000021794 18 6 -0.000001577 0.000006972 0.000003874 19 6 -0.000046089 -0.000005516 -0.000049475 20 6 -0.000005782 0.000009537 0.000008530 21 6 -0.000010885 -0.000002038 -0.000006449 22 6 0.000015366 -0.000007154 0.000022567 23 6 0.000001032 0.000013258 0.000014550 24 6 0.000027427 -0.000011493 0.000003127 25 6 0.000007271 0.000001488 -0.000001416 26 6 -0.000021347 0.000015548 0.000025075 27 6 -0.000005770 0.000014697 -0.000014742 28 6 0.000039737 -0.000013540 0.000005509 29 6 -0.000036457 0.000005902 0.000017157 30 6 0.000006034 0.000009720 -0.000027602 31 6 0.000015310 -0.000013141 0.000034653 32 1 -0.000001048 0.000004659 0.000001487 33 1 -0.000018115 -0.000004327 0.000013420 34 1 0.000010854 0.000023044 -0.000020361 35 1 0.000001029 -0.000009810 0.000001035 36 1 0.000002047 -0.000007966 -0.000005322 37 1 0.000002120 -0.000008726 -0.000002936 38 1 -0.000001364 0.000001109 -0.000006799 39 1 -0.000004561 0.000004903 0.000002644 40 1 -0.000006026 0.000001682 0.000004518 41 1 0.000007002 -0.000005302 -0.000003985 42 1 0.000003050 0.000002797 -0.000004565 43 1 0.000005885 -0.000001501 -0.000000847 44 1 0.000002826 -0.000010915 0.000004127 45 1 -0.000006202 0.000016304 -0.000003509 46 1 -0.000007047 -0.000007661 -0.000006696 47 1 -0.000003668 0.000003687 -0.000001447 48 1 0.000000939 0.000007856 0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094839 RMS 0.000019659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063622 RMS 0.000011222 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= -5.15D-07 DEPred=-6.86D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 9.46D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00327 0.00370 0.00803 0.00969 Eigenvalues --- 0.01131 0.01203 0.01318 0.01610 0.01687 Eigenvalues --- 0.01781 0.01803 0.01888 0.02047 0.02067 Eigenvalues --- 0.02126 0.02132 0.02156 0.02170 0.02173 Eigenvalues --- 0.02181 0.02188 0.02201 0.02204 0.02212 Eigenvalues --- 0.02217 0.02231 0.02235 0.02245 0.02246 Eigenvalues --- 0.02290 0.02371 0.02464 0.02508 0.02541 Eigenvalues --- 0.03020 0.04467 0.04570 0.04864 0.05042 Eigenvalues --- 0.05423 0.05568 0.05631 0.05640 0.05977 Eigenvalues --- 0.06826 0.08216 0.08347 0.09422 0.12608 Eigenvalues --- 0.15654 0.15911 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16026 0.16132 0.16372 0.17069 Eigenvalues --- 0.18863 0.19608 0.21396 0.21985 0.22058 Eigenvalues --- 0.22495 0.22909 0.23283 0.23553 0.23773 Eigenvalues --- 0.23949 0.24392 0.24651 0.24969 0.24991 Eigenvalues --- 0.25000 0.25054 0.25274 0.25759 0.25889 Eigenvalues --- 0.26677 0.28110 0.29171 0.30084 0.30622 Eigenvalues --- 0.31161 0.33142 0.33879 0.34442 0.34486 Eigenvalues --- 0.34532 0.34599 0.34758 0.34979 0.35283 Eigenvalues --- 0.35360 0.35389 0.35392 0.35430 0.35434 Eigenvalues --- 0.35643 0.35881 0.35911 0.36085 0.36375 Eigenvalues --- 0.39409 0.41006 0.41540 0.41875 0.42330 Eigenvalues --- 0.42861 0.43425 0.44546 0.45371 0.46156 Eigenvalues --- 0.46556 0.46781 0.46889 0.47068 0.47468 Eigenvalues --- 0.47778 0.47852 0.48858 0.49641 0.52329 Eigenvalues --- 0.52716 0.53912 0.54263 0.56130 0.59746 Eigenvalues --- 0.63923 0.65270 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.86479765D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07219 0.16523 -0.08302 -0.13838 -0.06705 RFO-DIIS coefs: -0.02206 0.02975 0.01974 0.00909 0.01452 Iteration 1 RMS(Cart)= 0.00129974 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27907 0.00002 0.00005 0.00002 0.00007 3.27914 R2 3.24083 -0.00000 -0.00004 0.00003 -0.00001 3.24082 R3 2.56185 -0.00001 0.00000 0.00000 0.00000 2.56185 R4 2.54431 -0.00001 -0.00002 -0.00003 -0.00005 2.54426 R5 2.65521 -0.00002 -0.00002 -0.00005 -0.00007 2.65515 R6 1.84986 -0.00003 -0.00004 -0.00005 -0.00009 1.84977 R7 2.54948 0.00001 0.00007 -0.00008 -0.00002 2.54946 R8 2.54118 -0.00000 -0.00003 0.00006 0.00003 2.54121 R9 2.72575 0.00001 0.00006 -0.00005 0.00002 2.72576 R10 2.49751 -0.00001 0.00002 -0.00004 -0.00002 2.49749 R11 2.56647 0.00003 0.00002 0.00004 0.00006 2.56653 R12 2.49830 0.00002 0.00010 -0.00012 -0.00001 2.49828 R13 2.46478 0.00001 0.00004 -0.00001 0.00003 2.46481 R14 2.60054 0.00001 0.00002 -0.00001 0.00001 2.60055 R15 2.19837 0.00004 0.00003 0.00001 0.00004 2.19841 R16 2.04405 0.00000 0.00003 -0.00004 -0.00000 2.04405 R17 2.04216 -0.00000 -0.00001 0.00001 -0.00001 2.04215 R18 2.93700 0.00001 0.00016 -0.00009 0.00007 2.93707 R19 2.06078 -0.00001 -0.00006 0.00002 -0.00003 2.06074 R20 2.06193 -0.00001 -0.00005 0.00003 -0.00003 2.06190 R21 2.95316 0.00003 0.00029 -0.00010 0.00020 2.95335 R22 2.87290 -0.00003 0.00012 -0.00017 -0.00005 2.87285 R23 2.89707 -0.00002 -0.00000 -0.00004 -0.00005 2.89702 R24 2.83820 -0.00000 0.00017 -0.00018 -0.00001 2.83820 R25 2.06559 -0.00001 -0.00006 0.00002 -0.00004 2.06556 R26 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06435 R27 2.06535 0.00000 -0.00006 0.00005 -0.00001 2.06535 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06567 R29 2.59183 -0.00000 -0.00001 0.00001 0.00000 2.59183 R30 2.04291 -0.00000 0.00002 -0.00003 -0.00001 2.04290 R31 2.77172 0.00002 -0.00001 0.00007 0.00006 2.77178 R32 2.70034 -0.00002 -0.00009 0.00003 -0.00006 2.70028 R33 2.65165 0.00001 0.00010 -0.00007 0.00003 2.65168 R34 2.65123 0.00001 0.00014 -0.00009 0.00005 2.65128 R35 2.61884 0.00002 -0.00006 0.00008 0.00002 2.61886 R36 2.05120 -0.00001 -0.00001 -0.00001 -0.00002 2.05118 R37 2.65140 -0.00000 0.00014 -0.00011 0.00002 2.65143 R38 2.05058 -0.00001 0.00001 -0.00003 -0.00001 2.05056 R39 2.64971 0.00000 0.00007 -0.00006 0.00002 2.64972 R40 2.62028 0.00001 -0.00007 0.00008 0.00001 2.62030 R41 2.05081 -0.00001 0.00003 -0.00004 -0.00001 2.05080 R42 2.04980 -0.00001 -0.00000 -0.00001 -0.00002 2.04978 R43 2.63568 0.00001 0.00005 -0.00002 0.00003 2.63571 R44 2.63941 -0.00003 -0.00002 -0.00005 -0.00007 2.63935 R45 2.62202 -0.00001 0.00005 -0.00006 -0.00001 2.62202 R46 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R47 2.62244 0.00002 0.00005 0.00001 0.00006 2.62250 R48 2.63032 -0.00002 -0.00003 -0.00001 -0.00004 2.63028 R49 2.04968 0.00001 0.00002 0.00000 0.00002 2.04970 R50 2.62005 0.00002 0.00000 0.00003 0.00003 2.62008 R51 2.05019 -0.00000 -0.00001 -0.00001 -0.00001 2.05018 A1 1.56446 -0.00000 0.00010 -0.00012 -0.00001 1.56445 A2 1.85039 -0.00000 -0.00024 0.00030 0.00006 1.85045 A3 1.91561 -0.00000 -0.00017 0.00019 0.00001 1.91563 A4 2.11257 -0.00002 0.00015 -0.00024 -0.00009 2.11248 A5 2.25097 0.00002 0.00004 0.00003 0.00006 2.25104 A6 1.78637 0.00001 0.00035 -0.00035 0.00000 1.78637 A7 1.78448 0.00000 0.00025 -0.00026 -0.00001 1.78447 A8 1.96123 0.00001 -0.00004 0.00004 -0.00000 1.96123 A9 2.01070 -0.00001 -0.00038 0.00038 0.00000 2.01071 A10 2.12140 0.00001 0.00018 -0.00018 0.00000 2.12140 A11 2.15106 0.00000 0.00020 -0.00020 -0.00000 2.15105 A12 1.92755 -0.00000 -0.00004 0.00004 -0.00001 1.92755 A13 2.14398 -0.00002 -0.00011 -0.00002 -0.00013 2.14385 A14 2.21162 0.00002 0.00015 -0.00002 0.00013 2.21175 A15 1.94259 -0.00002 -0.00013 0.00003 -0.00010 1.94249 A16 1.90270 0.00001 0.00008 -0.00008 0.00000 1.90270 A17 1.86635 0.00000 0.00018 -0.00007 0.00011 1.86645 A18 1.93488 0.00000 -0.00004 -0.00004 -0.00008 1.93479 A19 1.91766 0.00002 0.00009 0.00009 0.00017 1.91783 A20 1.89789 -0.00001 -0.00017 0.00007 -0.00009 1.89779 A21 1.91659 0.00000 0.00014 -0.00005 0.00009 1.91668 A22 1.93044 -0.00000 0.00009 -0.00010 -0.00001 1.93043 A23 1.87347 0.00000 -0.00004 0.00005 0.00001 1.87349 A24 1.91042 0.00001 0.00007 -0.00001 0.00006 1.91048 A25 1.90239 -0.00001 -0.00017 -0.00002 -0.00018 1.90220 A26 1.93007 0.00000 -0.00009 0.00012 0.00003 1.93010 A27 1.93983 -0.00001 -0.00015 0.00007 -0.00008 1.93976 A28 1.91446 -0.00002 0.00023 -0.00039 -0.00015 1.91431 A29 1.88994 0.00001 0.00004 0.00001 0.00005 1.88999 A30 1.91365 0.00004 0.00022 0.00009 0.00031 1.91396 A31 1.90939 -0.00001 -0.00020 0.00013 -0.00006 1.90933 A32 1.89590 -0.00001 -0.00016 0.00009 -0.00007 1.89583 A33 1.92114 0.00002 0.00003 0.00015 0.00018 1.92132 A34 1.92889 -0.00001 -0.00009 -0.00001 -0.00009 1.92880 A35 1.92847 -0.00002 0.00001 -0.00013 -0.00012 1.92835 A36 1.89763 -0.00000 0.00003 -0.00001 0.00002 1.89765 A37 1.89447 0.00000 0.00002 0.00001 0.00003 1.89450 A38 1.89244 0.00001 -0.00001 -0.00001 -0.00002 1.89242 A39 1.98204 -0.00001 -0.00008 0.00006 -0.00001 1.98203 A40 2.15614 -0.00006 -0.00000 -0.00018 -0.00018 2.15596 A41 2.14500 0.00006 0.00007 0.00012 0.00019 2.14519 A42 1.92644 0.00001 -0.00012 0.00015 0.00002 1.92647 A43 2.10819 -0.00000 0.00005 -0.00005 0.00001 2.10819 A44 2.24824 -0.00001 0.00007 -0.00010 -0.00003 2.24821 A45 1.99049 -0.00001 0.00013 -0.00013 -0.00000 1.99049 A46 2.08372 0.00001 -0.00009 0.00010 0.00001 2.08373 A47 2.20891 -0.00000 -0.00004 0.00004 -0.00001 2.20890 A48 2.11554 0.00001 -0.00002 0.00006 0.00004 2.11558 A49 2.08944 -0.00000 -0.00007 0.00005 -0.00002 2.08942 A50 2.07820 -0.00001 0.00009 -0.00011 -0.00002 2.07818 A51 2.10693 0.00000 -0.00006 0.00007 0.00001 2.10694 A52 2.09786 -0.00000 0.00009 -0.00008 0.00001 2.09787 A53 2.07823 -0.00000 -0.00003 0.00001 -0.00002 2.07821 A54 2.08861 -0.00000 -0.00007 0.00004 -0.00002 2.08859 A55 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-1.03528 D44 1.03093 -0.00001 0.00003 -0.00001 0.00002 1.03095 D45 1.03252 -0.00001 -0.00006 0.00015 0.00009 1.03261 D46 -3.13158 0.00002 0.00028 0.00005 0.00033 -3.13125 D47 -1.06521 0.00000 0.00025 -0.00006 0.00019 -1.06502 D48 -0.03382 -0.00001 -0.00007 -0.00032 -0.00039 -0.03421 D49 -3.13660 -0.00001 -0.00038 0.00005 -0.00034 -3.13694 D50 2.04113 -0.00000 -0.00002 -0.00036 -0.00038 2.04075 D51 -1.06166 -0.00001 -0.00034 0.00001 -0.00032 -1.06198 D52 -2.14111 -0.00000 -0.00010 -0.00031 -0.00040 -2.14151 D53 1.03929 -0.00000 -0.00041 0.00006 -0.00034 1.03894 D54 1.00515 0.00000 0.00040 0.00017 0.00057 1.00572 D55 3.10152 0.00000 0.00040 0.00025 0.00065 3.10217 D56 -1.08703 -0.00000 0.00034 0.00015 0.00049 -1.08653 D57 -1.11442 0.00001 0.00005 0.00056 0.00060 -1.11381 D58 0.98196 0.00001 0.00005 0.00064 0.00068 0.98264 D59 3.07660 0.00000 -0.00001 0.00053 0.00052 3.07712 D60 3.09131 -0.00000 0.00023 0.00031 0.00054 3.09185 D61 -1.09550 0.00000 0.00023 0.00039 0.00062 -1.09488 D62 0.99914 -0.00001 0.00017 0.00029 0.00046 0.99960 D63 2.33985 -0.00001 -0.00112 0.00005 -0.00107 2.33878 D64 -0.80404 -0.00000 -0.00072 -0.00021 -0.00093 -0.80497 D65 -1.80859 -0.00001 -0.00100 -0.00006 -0.00106 -1.80965 D66 1.33071 -0.00001 -0.00060 -0.00032 -0.00092 1.32979 D67 0.27717 -0.00000 -0.00121 0.00021 -0.00100 0.27617 D68 -2.86672 0.00000 -0.00080 -0.00006 -0.00086 -2.86757 D69 -0.01383 -0.00001 -0.00017 -0.00003 -0.00020 -0.01404 D70 3.14020 -0.00001 -0.00006 -0.00010 -0.00016 3.14004 D71 3.10073 -0.00000 -0.00010 0.00000 -0.00010 3.10063 D72 -0.02843 0.00000 0.00001 -0.00007 -0.00006 -0.02848 D73 2.85273 0.00001 0.00018 0.00042 0.00060 2.85333 D74 -0.28668 0.00001 0.00020 0.00038 0.00057 -0.28611 D75 -0.30190 0.00001 0.00007 0.00049 0.00056 -0.30134 D76 2.84187 0.00000 0.00008 0.00045 0.00053 2.84241 D77 3.13291 0.00000 -0.00004 0.00007 0.00003 3.13294 D78 -0.02847 0.00000 0.00004 0.00003 0.00007 -0.02840 D79 -0.01085 0.00000 -0.00006 0.00011 0.00006 -0.01079 D80 3.11096 0.00000 0.00002 0.00007 0.00010 3.11106 D81 -3.13634 -0.00000 0.00002 -0.00003 -0.00001 -3.13635 D82 -0.00359 -0.00000 0.00000 -0.00001 -0.00001 -0.00360 D83 0.00738 -0.00000 0.00004 -0.00007 -0.00004 0.00735 D84 3.14013 -0.00000 0.00002 -0.00006 -0.00004 3.14009 D85 0.00694 -0.00000 0.00004 -0.00009 -0.00005 0.00689 D86 3.13847 -0.00000 0.00008 -0.00008 -0.00001 3.13846 D87 -3.11509 -0.00000 -0.00004 -0.00005 -0.00009 -3.11518 D88 0.01644 -0.00000 -0.00000 -0.00004 -0.00005 0.01639 D89 3.13833 0.00000 0.00005 0.00002 0.00007 3.13839 D90 0.00051 0.00000 -0.00000 0.00003 0.00002 0.00053 D91 0.00676 0.00000 0.00002 0.00001 0.00002 0.00678 D92 -3.13106 -0.00000 -0.00004 0.00002 -0.00002 -3.13108 D93 3.14145 -0.00000 -0.00007 0.00003 -0.00005 3.14141 D94 0.00375 -0.00000 -0.00002 -0.00001 -0.00003 0.00371 D95 -0.00391 0.00000 -0.00002 0.00002 -0.00000 -0.00392 D96 3.14156 0.00000 0.00003 -0.00002 0.00001 3.14157 D97 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D98 -3.13279 0.00000 0.00002 -0.00001 0.00001 -3.13278 D99 3.13759 -0.00000 -0.00004 0.00004 -0.00000 3.13759 D100 0.00490 0.00000 -0.00003 0.00003 -0.00000 0.00490 D101 -3.10380 0.00000 -0.00015 0.00025 0.00010 -3.10371 D102 0.03208 0.00000 -0.00012 0.00026 0.00014 0.03222 D103 0.00096 0.00000 0.00015 -0.00011 0.00004 0.00100 D104 3.13684 0.00000 0.00018 -0.00010 0.00008 3.13692 D105 -0.02740 -0.00001 0.00018 -0.00042 -0.00024 -0.02764 D106 3.10268 -0.00000 0.00009 -0.00017 -0.00008 3.10260 D107 -3.13132 -0.00001 -0.00012 -0.00006 -0.00018 -3.13151 D108 -0.00125 -0.00000 -0.00022 0.00019 -0.00002 -0.00127 D109 3.13924 -0.00000 -0.00007 0.00009 0.00001 3.13925 D110 0.00010 -0.00000 0.00002 -0.00008 -0.00006 0.00004 D111 0.00340 -0.00000 -0.00010 0.00007 -0.00003 0.00337 D112 -3.13573 -0.00000 -0.00001 -0.00009 -0.00010 -3.13583 D113 -3.14004 -0.00000 -0.00003 0.00002 -0.00002 -3.14006 D114 0.00103 -0.00000 0.00006 -0.00011 -0.00004 0.00098 D115 -0.00092 0.00000 -0.00013 0.00018 0.00006 -0.00086 D116 3.14015 0.00000 -0.00003 0.00006 0.00003 3.14018 D117 0.00064 -0.00000 0.00006 -0.00010 -0.00004 0.00060 D118 3.14117 0.00000 0.00008 -0.00009 -0.00001 3.14115 D119 -3.14042 -0.00000 -0.00004 0.00003 -0.00001 -3.14043 D120 0.00010 0.00000 -0.00002 0.00003 0.00002 0.00012 D121 3.13071 0.00001 0.00002 0.00016 0.00018 3.13088 D122 0.00045 0.00000 0.00012 -0.00009 0.00002 0.00047 D123 -0.00984 0.00001 0.00000 0.00015 0.00015 -0.00969 D124 -3.14010 -0.00000 0.00009 -0.00010 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007996 0.000006 NO RMS Displacement 0.001300 0.000004 NO Predicted change in Energy=-1.409119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995540 7.983692 6.706123 2 9 0 -2.014075 10.796906 2.824484 3 9 0 2.463507 9.475932 0.054084 4 8 0 1.049627 8.394604 4.507644 5 7 0 1.083089 11.160465 5.095364 6 7 0 2.108744 10.876705 5.924601 7 7 0 2.700332 12.491075 4.453599 8 7 0 -0.529351 7.361540 6.476682 9 7 0 3.814878 4.264006 11.912575 10 6 0 3.050826 11.701421 5.501534 11 6 0 1.453728 12.115433 4.224150 12 6 0 -0.144275 10.404367 5.144793 13 6 0 -0.083796 9.167878 4.205076 14 6 0 -1.387331 8.322190 4.372700 15 6 0 -1.376195 7.099897 3.447454 16 6 0 -1.519634 7.874263 5.800141 17 6 0 -2.201555 7.296034 8.061787 18 6 0 -0.888217 7.035418 7.764572 19 6 0 3.015664 4.735746 11.211076 20 6 0 0.111680 6.450289 8.664144 21 6 0 -0.089423 6.418194 10.052498 22 6 0 0.857602 5.853625 10.892115 23 6 0 2.034236 5.315497 10.349376 24 6 0 2.251071 5.349370 8.964484 25 6 0 1.294464 5.913235 8.134050 26 6 0 0.063089 9.644683 2.769029 27 6 0 1.203745 9.323497 2.033440 28 6 0 1.350487 9.800253 0.738698 29 6 0 0.394024 10.599373 0.128379 30 6 0 -0.749375 10.926157 0.851702 31 6 0 -0.893848 10.448321 2.145201 32 1 0 4.024030 11.738065 5.972201 33 1 0 0.792401 12.501618 3.461697 34 1 0 0.850424 7.942297 5.352569 35 1 0 -2.242148 8.956908 4.125379 36 1 0 -2.739775 7.103303 8.979316 37 1 0 -0.984722 6.853862 10.484710 38 1 0 0.698260 5.834108 11.965285 39 1 0 3.162580 4.932009 8.548916 40 1 0 1.453487 5.934643 7.061287 41 1 0 1.972732 8.706169 2.481115 42 1 0 0.543088 10.955145 -0.885368 43 1 0 -1.529913 11.547648 0.425637 44 1 0 -0.974909 11.057175 4.874472 45 1 0 -0.275964 10.079189 6.177964 46 1 0 -0.497781 6.483243 3.651119 47 1 0 -2.273149 6.494732 3.601573 48 1 0 -1.346177 7.412836 2.400531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893319 0.000000 3 F 8.733704 5.428520 0.000000 4 O 4.622287 4.241504 4.796094 0.000000 5 N 5.414946 3.857654 5.491603 2.827812 0.000000 6 N 5.918954 5.158946 6.045741 3.048003 1.349119 7 N 7.604822 5.267813 5.338811 4.416880 2.190402 8 N 2.553782 5.229216 7.394431 2.727179 4.351992 9 N 9.344784 12.619385 13.023601 8.918601 10.074630 10 C 7.199381 5.799824 5.913751 3.990947 2.080768 11 C 6.559532 3.965253 5.037467 3.753430 1.344750 12 C 4.053039 3.005674 5.794639 2.422914 1.442411 13 C 4.016938 2.878497 4.879998 1.405044 2.474800 14 C 2.854081 2.985633 5.900044 2.441765 3.831582 15 C 3.744636 3.803007 5.648346 2.947012 5.025126 16 C 1.735245 4.200101 7.172721 2.922739 4.250882 17 C 1.714966 6.302428 9.520402 4.940544 5.875574 18 C 2.541721 6.310374 8.754529 4.026190 5.294028 19 C 8.184029 11.505254 12.134773 7.885972 9.078205 20 C 3.979948 7.583769 9.424369 4.683652 5.988788 21 C 4.700480 8.667271 10.762689 5.995751 6.959676 22 C 6.075065 9.887832 11.539625 6.874221 7.862297 23 C 6.759527 10.151782 11.112449 6.676540 7.916627 24 C 6.290213 9.250229 9.821857 5.529950 7.078354 25 C 4.972917 7.936509 8.907599 4.400904 6.067266 26 C 5.254980 2.375985 3.627865 2.357698 2.958011 27 C 6.423631 3.626438 2.351188 2.647316 3.572729 28 C 7.602500 4.082168 1.346363 4.033773 4.571894 29 C 7.848417 3.620351 2.355929 4.946593 5.045847 30 C 6.926587 2.346922 3.614133 4.796987 4.628336 31 C 5.594061 1.355672 4.073099 3.684561 3.622001 32 H 7.994268 6.874054 6.525073 4.708581 3.122755 33 H 6.729521 3.344905 4.853781 4.245908 2.133555 34 H 4.077409 4.769210 5.747001 0.978857 3.236802 35 H 2.859194 2.264937 6.244039 3.361264 4.105330 36 H 2.451103 7.214659 10.600154 6.001906 6.794110 37 H 4.426920 8.676764 11.294401 6.499060 7.201925 38 H 6.776699 10.748971 12.579972 7.892782 8.701378 39 H 7.115553 9.693498 9.659094 5.725907 7.419229 40 H 4.911067 7.322300 7.915918 3.568697 5.595646 41 H 6.561736 4.514832 2.593044 2.248558 3.694499 42 H 8.887191 4.508561 2.599741 5.991455 6.008570 43 H 7.368470 2.559783 4.514141 5.767018 5.365076 44 H 4.109038 2.313019 6.128554 3.364907 2.072394 45 H 3.473636 3.844733 6.735765 2.717534 2.046511 46 H 4.221752 4.646521 5.537515 2.604113 5.144064 47 H 3.518108 4.379462 6.626322 3.933360 5.938418 48 H 4.645902 3.475306 4.927054 3.338213 5.216146 6 7 8 9 10 6 N 0.000000 7 N 2.262744 0.000000 8 N 4.429529 6.390293 0.000000 9 N 9.082649 11.160788 7.616821 0.000000 10 C 1.321613 1.358148 5.709917 9.848876 0.000000 11 C 2.203412 1.322035 5.621922 11.239743 2.086585 12 C 2.430493 3.594981 3.343801 9.959005 3.466740 13 C 3.268652 4.342438 2.936251 9.932430 4.233851 14 C 4.599617 5.839104 2.466925 10.019059 5.691283 15 C 5.704852 6.833389 3.156236 10.327041 6.707591 16 C 4.711186 6.398144 1.304322 8.879911 5.968703 17 C 5.997286 8.002247 2.305020 7.760105 7.317775 18 C 5.207951 7.321504 1.376154 6.856074 6.512218 19 C 8.153571 10.291165 6.471199 1.163349 9.006706 20 C 5.575529 7.805184 2.454850 5.389416 6.798167 21 C 6.461408 8.718388 3.724230 4.831561 7.647544 22 C 7.174461 9.428992 4.867596 3.509089 8.250170 23 C 7.107125 9.310897 5.075040 2.592278 8.081773 24 C 6.309721 8.458952 4.238954 3.509237 7.278749 25 C 5.493702 7.667475 2.858454 4.832151 6.596821 26 C 3.957299 4.230221 4.394363 11.253090 4.541291 27 C 4.286329 4.257992 5.157063 11.402358 4.592811 28 C 5.350448 4.781537 6.511957 12.711365 5.402796 29 C 6.050897 5.254057 7.185898 13.809648 6.094579 30 C 5.822851 5.227151 6.662981 13.695239 6.055039 31 C 4.845919 4.734942 5.331305 12.482766 5.328760 32 H 2.100602 2.150663 6.335752 9.549521 1.081664 33 H 3.230943 2.150391 6.103898 12.182403 3.146702 34 H 3.243661 4.992162 1.872081 8.084026 4.358322 35 H 5.084593 6.084914 3.317756 10.924803 6.118965 36 H 6.861340 8.894097 3.349006 7.721987 8.171213 37 H 6.822565 9.040580 4.065635 5.637580 8.038440 38 H 7.994193 10.234693 5.827936 3.490173 9.041018 39 H 6.583085 8.609574 4.881303 3.490834 7.424551 40 H 5.113257 7.165295 2.511860 5.648203 6.183854 41 H 4.072753 4.329619 4.902346 10.586725 4.388251 42 H 6.988069 5.959644 8.262198 14.807542 6.902043 43 H 6.627864 5.916883 7.425616 14.613965 6.838972 44 H 3.262553 3.967442 4.052570 10.891469 4.124900 45 H 2.527263 4.201068 2.745734 9.134391 3.762543 46 H 5.591529 6.853170 2.959089 9.579963 6.576171 47 H 6.618091 7.836938 3.472527 10.541014 7.685322 48 H 6.029422 6.810127 4.157505 11.270785 6.880539 11 12 13 14 15 11 C 0.000000 12 C 2.515740 0.000000 13 C 3.324518 1.554230 0.000000 14 C 4.741558 2.544951 1.562847 0.000000 15 C 5.810966 3.913836 2.553592 1.533038 0.000000 16 C 5.414070 2.953391 2.505854 1.501908 2.480998 17 C 7.163460 4.733179 4.781519 3.914756 4.691669 18 C 6.620109 4.332033 4.226641 3.661924 4.345088 19 C 10.281857 8.883596 8.850677 8.888888 9.227755 20 C 7.321782 5.299630 5.225590 4.916049 5.463480 21 C 8.295148 6.322827 6.461666 6.129426 6.763660 22 C 9.166644 7.398967 7.522433 7.323681 7.871850 23 C 9.170307 7.598039 7.555086 7.514518 7.902636 24 C 8.299767 6.773531 6.533343 6.569635 6.830741 25 C 7.333481 5.583538 5.284803 5.209879 5.523113 26 C 3.186826 2.502874 1.520247 2.534654 3.001289 27 C 3.557613 3.558927 2.529423 3.631588 3.687808 28 C 4.185582 4.691796 3.804319 4.783962 4.697242 29 C 4.494079 5.048981 4.347062 5.135470 5.137730 30 C 4.200172 4.366812 3.844432 4.425502 4.665952 31 C 3.551395 3.092143 2.557109 3.118608 3.624978 32 H 3.131221 4.454001 5.157793 6.596168 7.553104 33 H 1.080660 2.847567 3.526209 4.800914 5.820790 34 H 4.364902 2.663529 1.921343 2.472248 3.049088 35 H 4.862668 2.745071 2.170103 1.093045 2.158228 36 H 8.081987 5.686581 5.840382 4.953352 5.697443 37 H 8.533744 6.467391 6.752788 6.298789 7.052429 38 H 9.997547 8.253256 8.482127 8.257577 8.857710 39 H 8.557182 7.243621 6.881169 7.045267 7.164156 40 H 6.800846 5.119006 4.579846 4.582480 4.735472 41 H 3.864015 3.802733 2.722962 3.874991 3.837868 42 H 5.318149 6.094151 5.431384 6.189205 6.109005 43 H 4.863455 5.049507 4.694541 5.099335 5.379359 44 H 2.727839 1.090497 2.193540 2.811051 4.225809 45 H 3.309912 1.091112 2.181675 2.753390 4.188362 46 H 5.988181 4.210848 2.772276 2.166495 1.092406 47 H 6.772702 4.711569 3.507591 2.172306 1.092934 48 H 5.768836 4.233769 2.816054 2.172112 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227407 1.371538 0.000000 19 C 7.726412 6.610029 5.692730 0.000000 20 C 3.590460 2.535582 1.466765 4.226068 0.000000 21 C 4.716797 3.032265 2.500728 3.716787 1.403210 22 C 5.971803 4.410187 3.771743 2.451249 2.424100 23 C 6.314493 5.205528 4.263810 1.428929 2.797139 24 C 5.532303 4.942696 3.760010 2.451186 2.424711 25 C 4.148725 3.760254 2.481916 3.717136 1.402999 26 C 3.850590 6.217560 5.715654 10.202134 6.705140 27 C 4.868790 7.214405 6.515941 10.419190 7.308500 28 C 6.129049 8.515618 7.875215 11.751288 8.693078 29 C 6.577020 8.977084 8.523929 12.809422 9.494941 30 C 5.864675 8.201948 7.933783 12.641731 9.044837 31 C 4.513975 6.830300 6.574593 11.406485 7.713104 32 H 6.759496 7.928172 7.032614 8.803130 7.107293 33 H 5.676816 7.564569 7.156714 11.193951 8.009208 34 H 2.412908 4.131839 3.108546 7.020850 3.706529 35 H 2.121078 4.272640 4.332318 9.781100 5.694211 36 H 3.491458 1.081058 2.215509 6.611441 2.942202 37 H 4.824162 2.747136 2.727898 4.584443 2.163199 38 H 6.862237 5.077741 4.648230 2.673125 3.409001 39 H 6.175415 5.882164 4.631250 2.673425 3.409757 40 H 3.767235 4.026626 2.681397 4.593311 2.153018 41 H 4.889235 7.110348 6.236293 9.646978 6.839763 42 H 7.644782 10.048569 9.603872 13.824563 10.567546 43 H 6.509927 8.765734 8.638979 13.542156 9.826031 44 H 3.359244 5.080336 4.953254 9.799883 6.063472 45 H 2.559524 3.873324 3.486649 8.044838 4.415911 46 H 2.756341 4.797652 4.168672 8.517687 5.050044 47 H 2.702701 4.532187 4.420514 9.432398 5.596340 48 H 3.435164 5.726704 5.396769 10.189121 6.502669 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.411226 1.403074 0.000000 24 C 2.793577 2.431417 1.402173 0.000000 25 C 2.418795 2.793085 2.410855 1.386600 0.000000 26 C 7.967585 8.999328 8.949243 7.849882 6.650072 27 C 8.626608 9.520292 9.268688 8.057913 6.989676 28 C 10.012918 10.904618 10.627591 9.396009 8.354836 29 C 10.779801 11.772639 11.622324 10.444516 9.319949 30 C 10.267030 11.363224 11.376899 10.291767 9.074099 31 C 8.911474 10.034307 10.110789 9.077029 7.824451 32 H 7.865771 8.298099 8.022987 7.274102 6.786219 33 H 9.012453 9.970515 10.031082 9.141282 8.092573 34 H 5.029466 5.920234 5.767978 4.661653 3.471441 35 H 6.797796 8.063965 8.383644 7.524646 6.151506 36 H 2.940315 4.261644 5.278683 5.290089 4.290201 37 H 1.085437 2.135559 3.391017 3.878781 3.406622 38 H 2.149502 1.085111 2.159850 3.413356 3.878155 39 H 3.878792 3.413632 2.159139 1.085235 2.150529 40 H 3.400255 3.877743 3.395901 2.144959 1.084697 41 H 8.173931 8.951281 8.567962 7.306138 6.341625 42 H 11.858369 12.838752 12.658935 11.461305 10.360277 43 H 11.002852 12.151925 12.248407 11.208319 9.957076 44 H 7.008294 8.163765 8.485070 7.727496 6.498848 45 H 5.333825 6.431452 6.740213 6.043326 4.862890 46 H 6.414720 7.393612 7.255439 6.088818 4.861453 47 H 6.810943 7.960191 8.091787 7.109237 5.797358 48 H 7.818014 8.910375 8.888767 7.764250 6.488069 26 27 28 29 30 26 C 0.000000 27 C 1.394757 0.000000 28 C 2.409116 1.387511 0.000000 29 C 2.827363 2.431617 1.387769 0.000000 30 C 2.445080 2.789212 2.385340 1.391885 0.000000 31 C 1.396683 2.382775 2.726771 2.397707 1.386485 32 H 5.507414 5.412762 6.188094 6.973078 7.047276 33 H 3.028822 3.508500 3.876023 3.858529 3.416317 34 H 3.192601 3.612364 4.998987 5.878819 5.632103 35 H 2.761673 4.047812 5.008779 5.061927 4.101619 36 H 7.272024 8.290103 9.587052 10.019096 9.199675 37 H 8.271537 9.072621 10.446012 11.098801 10.461062 38 H 9.974721 10.539113 11.924428 12.763724 12.310010 39 H 8.076091 8.097755 9.379925 10.520901 10.510961 40 H 5.841325 6.068439 7.411389 8.423026 8.266000 41 H 2.147193 1.082981 2.149472 3.407625 3.872105 42 H 3.911819 3.408546 2.150177 1.084656 2.165343 43 H 3.413270 3.873599 3.383504 2.165438 1.084907 44 H 2.739610 3.977894 4.908355 4.960741 4.031217 45 H 3.453201 4.465165 5.684080 6.108761 5.413922 46 H 3.329769 3.684986 4.785483 5.490677 5.257330 47 H 4.009156 4.748657 5.679195 6.002080 5.433342 48 H 2.665138 3.207410 3.966540 4.283105 3.885675 31 32 33 34 35 31 C 0.000000 32 H 6.363560 0.000000 33 H 2.965236 4.162820 0.000000 34 H 4.428302 4.986338 4.936210 0.000000 35 H 2.821938 7.100041 4.713166 3.478425 0.000000 36 H 7.829542 8.733431 8.488945 5.171724 5.219597 37 H 9.081619 8.325009 9.185751 5.557996 6.815058 38 H 10.966304 9.046243 10.806274 6.942307 8.936555 39 H 9.375067 7.328298 9.423190 4.962311 8.060929 40 H 7.074685 6.439993 7.517928 2.704454 5.604584 41 H 3.371232 5.058448 4.093916 3.176212 4.531190 42 H 3.392050 7.730212 4.620683 6.934232 6.071086 43 H 2.137755 7.851555 3.939652 6.552803 4.572450 44 H 2.797534 5.163140 2.684350 3.641824 2.564792 45 H 4.096489 4.613476 3.793109 2.552711 3.055896 46 H 4.259871 7.310769 6.158026 2.615613 3.063781 47 H 4.433323 8.530351 6.745357 3.862402 2.517468 48 H 3.079604 7.765536 5.620968 3.717515 2.482342 36 37 38 39 40 36 H 0.000000 37 H 2.325648 0.000000 38 H 4.727256 2.462606 0.000000 39 H 6.303773 4.963963 4.307927 0.000000 40 H 4.756894 4.302284 4.962830 2.477764 0.000000 41 H 8.185567 8.731271 9.991121 7.244186 5.378563 42 H 11.087194 12.183325 13.834320 11.495461 9.443707 43 H 9.715008 11.113676 13.068006 11.479278 9.189034 44 H 5.966373 7.010186 8.964349 8.254575 6.076150 45 H 4.772193 5.427074 7.243129 6.628609 4.576955 46 H 5.813836 6.860935 8.424800 6.308168 3.967071 47 H 5.432147 7.011890 8.900415 7.514351 5.115773 48 H 6.731890 8.111539 9.907403 8.017857 5.634343 41 42 43 44 45 41 H 0.000000 42 H 4.293599 0.000000 43 H 4.956563 2.523317 0.000000 44 H 4.465867 5.957389 4.510069 0.000000 45 H 4.539660 7.164413 6.067786 1.773153 0.000000 46 H 3.523314 6.454536 6.092391 4.758686 4.400565 47 H 4.916643 6.925252 6.014227 4.911373 4.845087 48 H 3.562914 5.187909 4.585916 4.420343 4.745924 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774230 1.773329 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326870 0.0737437 0.0661734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8172819440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7628761962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000825 0.000210 -0.000036 Rot= 1.000000 -0.000001 -0.000005 0.000023 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1646 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3051 1654. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365846 A.U. after 7 cycles NFock= 7 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 -0.000011200 0.000007424 0.000008296 2 9 0.000006517 0.000002749 -0.000007321 3 9 0.000004591 0.000002911 -0.000000583 4 8 -0.000020625 -0.000012869 0.000014199 5 7 -0.000033061 0.000035294 0.000006209 6 7 0.000017634 0.000005256 -0.000014746 7 7 0.000002682 0.000000663 0.000000131 8 7 -0.000013843 0.000015290 -0.000013270 9 7 -0.000016859 -0.000024096 0.000002512 10 6 0.000007624 -0.000006174 0.000026307 11 6 0.000002382 -0.000014312 -0.000000547 12 6 -0.000000751 -0.000027917 -0.000011725 13 6 -0.000001082 0.000020036 -0.000017526 14 6 -0.000021105 -0.000023462 0.000001974 15 6 0.000020314 0.000012089 0.000009493 16 6 0.000060989 -0.000018987 -0.000012787 17 6 -0.000006829 -0.000000283 -0.000012249 18 6 0.000006368 -0.000004187 0.000005810 19 6 0.000037745 0.000050404 0.000001192 20 6 0.000000456 0.000001418 0.000001247 21 6 0.000000272 -0.000000886 -0.000017317 22 6 0.000011284 -0.000009531 -0.000004070 23 6 -0.000024977 -0.000017087 0.000004650 24 6 0.000001805 -0.000004155 0.000006413 25 6 -0.000005811 0.000011036 0.000007827 26 6 -0.000006827 -0.000005996 0.000006999 27 6 0.000003129 0.000006472 -0.000003340 28 6 -0.000002095 -0.000002972 0.000015628 29 6 -0.000000629 0.000003547 0.000000418 30 6 0.000005254 0.000002011 -0.000009674 31 6 -0.000009156 -0.000010452 0.000016818 32 1 -0.000000206 0.000006828 0.000001183 33 1 -0.000008411 0.000004139 0.000004529 34 1 0.000002969 0.000002561 -0.000007661 35 1 0.000000848 -0.000002442 0.000000181 36 1 -0.000000023 -0.000002853 -0.000001673 37 1 -0.000001709 -0.000003504 -0.000000325 38 1 -0.000000119 -0.000001852 -0.000002629 39 1 -0.000002083 0.000002103 0.000003401 40 1 -0.000001949 0.000002486 -0.000001038 41 1 0.000003313 0.000000518 -0.000002415 42 1 0.000000795 0.000001748 0.000000775 43 1 0.000001399 -0.000000910 -0.000001518 44 1 -0.000006602 0.000002240 -0.000005616 45 1 0.000001227 0.000000171 0.000003957 46 1 -0.000002136 -0.000001590 -0.000002314 47 1 -0.000003602 -0.000005611 -0.000001714 48 1 0.000002096 0.000002735 0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060989 RMS 0.000012273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054404 RMS 0.000007550 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= -1.09D-07 DEPred=-1.41D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 4.73D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00183 0.00301 0.00355 0.00797 0.00959 Eigenvalues --- 0.01109 0.01162 0.01315 0.01631 0.01638 Eigenvalues --- 0.01802 0.01882 0.02039 0.02058 0.02075 Eigenvalues --- 0.02125 0.02137 0.02166 0.02170 0.02173 Eigenvalues --- 0.02179 0.02198 0.02201 0.02204 0.02217 Eigenvalues --- 0.02226 0.02232 0.02244 0.02246 0.02272 Eigenvalues --- 0.02371 0.02453 0.02495 0.02539 0.02876 Eigenvalues --- 0.03301 0.04525 0.04710 0.04902 0.05116 Eigenvalues --- 0.05409 0.05577 0.05631 0.05723 0.05999 Eigenvalues --- 0.06846 0.08402 0.08515 0.09414 0.12477 Eigenvalues --- 0.14903 0.15705 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16026 0.16126 0.16355 0.16640 Eigenvalues --- 0.18840 0.19420 0.20799 0.22027 0.22420 Eigenvalues --- 0.22447 0.22903 0.23224 0.23533 0.23721 Eigenvalues --- 0.24303 0.24423 0.24698 0.24966 0.24975 Eigenvalues --- 0.25004 0.25074 0.25280 0.25866 0.26124 Eigenvalues --- 0.26636 0.28219 0.29137 0.30063 0.30557 Eigenvalues --- 0.31228 0.33118 0.33931 0.34436 0.34494 Eigenvalues --- 0.34538 0.34611 0.34834 0.35029 0.35277 Eigenvalues --- 0.35359 0.35386 0.35405 0.35430 0.35446 Eigenvalues --- 0.35638 0.35884 0.35919 0.36088 0.36461 Eigenvalues --- 0.39257 0.41062 0.41524 0.41861 0.42332 Eigenvalues --- 0.42992 0.43565 0.44532 0.45372 0.46309 Eigenvalues --- 0.46561 0.46792 0.46931 0.47146 0.47356 Eigenvalues --- 0.47814 0.47840 0.49274 0.49796 0.52293 Eigenvalues --- 0.52767 0.53803 0.54209 0.56196 0.59830 Eigenvalues --- 0.64155 0.65967 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.75355169D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05522 0.26359 -0.19889 -0.08823 -0.13584 RFO-DIIS coefs: 0.04681 0.05309 -0.00493 0.00185 0.00734 Iteration 1 RMS(Cart)= 0.00035892 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27914 0.00001 0.00007 -0.00002 0.00006 3.27920 R2 3.24082 -0.00001 -0.00004 0.00002 -0.00001 3.24080 R3 2.56185 -0.00001 -0.00001 0.00001 -0.00000 2.56184 R4 2.54426 0.00000 -0.00002 -0.00001 -0.00003 2.54423 R5 2.65515 -0.00001 0.00003 -0.00008 -0.00004 2.65510 R6 1.84977 -0.00001 -0.00006 0.00001 -0.00005 1.84972 R7 2.54946 0.00002 -0.00004 0.00005 0.00001 2.54948 R8 2.54121 -0.00001 0.00005 -0.00004 0.00001 2.54122 R9 2.72576 0.00002 0.00008 -0.00006 0.00002 2.72578 R10 2.49749 -0.00001 -0.00001 -0.00000 -0.00002 2.49747 R11 2.56653 0.00001 0.00005 -0.00002 0.00003 2.56656 R12 2.49828 0.00001 -0.00003 0.00003 0.00000 2.49829 R13 2.46481 -0.00002 0.00002 -0.00003 -0.00001 2.46480 R14 2.60055 0.00000 -0.00000 0.00001 0.00001 2.60056 R15 2.19841 -0.00000 0.00004 -0.00002 0.00001 2.19843 R16 2.04405 0.00000 -0.00001 0.00001 0.00000 2.04405 R17 2.04215 0.00000 -0.00002 0.00002 0.00000 2.04215 R18 2.93707 -0.00000 0.00015 -0.00012 0.00003 2.93710 R19 2.06074 0.00001 -0.00005 0.00005 -0.00000 2.06074 R20 2.06190 0.00000 -0.00005 0.00004 -0.00001 2.06189 R21 2.95335 -0.00002 0.00022 -0.00015 0.00007 2.95342 R22 2.87285 -0.00002 0.00007 -0.00012 -0.00005 2.87280 R23 2.89702 -0.00002 0.00001 -0.00006 -0.00005 2.89697 R24 2.83820 -0.00002 0.00001 -0.00004 -0.00003 2.83817 R25 2.06556 -0.00000 -0.00007 0.00005 -0.00002 2.06554 R26 2.06435 -0.00000 0.00000 -0.00001 -0.00001 2.06434 R27 2.06535 0.00001 -0.00004 0.00005 0.00001 2.06535 R28 2.06567 -0.00000 0.00001 -0.00002 -0.00000 2.06567 R29 2.59183 0.00000 0.00001 -0.00001 0.00000 2.59183 R30 2.04290 -0.00000 0.00001 -0.00001 -0.00000 2.04290 R31 2.77178 -0.00000 0.00002 -0.00000 0.00002 2.77181 R32 2.70028 0.00001 -0.00008 0.00007 -0.00002 2.70027 R33 2.65168 -0.00001 0.00008 -0.00008 -0.00000 2.65168 R34 2.65128 -0.00001 0.00011 -0.00010 0.00001 2.65129 R35 2.61886 0.00001 -0.00002 0.00004 0.00002 2.61887 R36 2.05118 -0.00000 -0.00002 0.00001 -0.00001 2.05117 R37 2.65143 -0.00001 0.00010 -0.00010 -0.00001 2.65142 R38 2.05056 -0.00000 0.00000 -0.00001 -0.00001 2.05055 R39 2.64972 -0.00001 0.00006 -0.00006 -0.00000 2.64972 R40 2.62030 0.00001 -0.00003 0.00004 0.00001 2.62031 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04978 0.00000 -0.00001 -0.00000 -0.00001 2.04978 R43 2.63571 0.00000 0.00003 -0.00002 0.00001 2.63572 R44 2.63935 -0.00000 -0.00002 -0.00001 -0.00003 2.63932 R45 2.62202 -0.00001 0.00002 -0.00003 -0.00002 2.62200 R46 2.04654 0.00000 0.00001 -0.00000 0.00001 2.04655 R47 2.62250 -0.00000 0.00005 -0.00003 0.00003 2.62253 R48 2.63028 -0.00000 -0.00004 0.00002 -0.00002 2.63026 R49 2.04970 -0.00000 0.00002 -0.00001 0.00001 2.04971 R50 2.62008 0.00001 0.00001 0.00001 0.00002 2.62010 R51 2.05018 -0.00000 -0.00001 0.00000 -0.00001 2.05017 A1 1.56445 -0.00001 -0.00001 -0.00000 -0.00001 1.56444 A2 1.85045 0.00000 0.00009 -0.00006 0.00003 1.85048 A3 1.91563 -0.00001 0.00006 -0.00009 -0.00003 1.91560 A4 2.11248 -0.00000 -0.00012 0.00006 -0.00006 2.11242 A5 2.25104 0.00002 0.00006 0.00001 0.00007 2.25111 A6 1.78637 0.00002 -0.00010 0.00014 0.00004 1.78641 A7 1.78447 0.00001 -0.00009 0.00010 0.00002 1.78449 A8 1.96123 -0.00000 -0.00009 0.00009 0.00000 1.96123 A9 2.01071 -0.00001 0.00012 -0.00015 -0.00003 2.01067 A10 2.12140 0.00001 -0.00008 0.00011 0.00003 2.12143 A11 2.15105 0.00000 -0.00004 0.00004 0.00000 2.15105 A12 1.92755 0.00000 0.00001 -0.00000 0.00000 1.92755 A13 2.14385 -0.00000 -0.00007 -0.00000 -0.00007 2.14378 A14 2.21175 0.00000 0.00006 0.00001 0.00007 2.21182 A15 1.94249 0.00002 -0.00003 0.00004 0.00001 1.94250 A16 1.90270 -0.00000 0.00013 -0.00010 0.00003 1.90273 A17 1.86645 -0.00001 0.00003 -0.00005 -0.00001 1.86644 A18 1.93479 -0.00001 0.00002 -0.00007 -0.00004 1.93475 A19 1.91783 -0.00001 -0.00000 0.00006 0.00005 1.91789 A20 1.89779 0.00000 -0.00016 0.00012 -0.00004 1.89776 A21 1.91668 0.00001 0.00000 0.00004 0.00005 1.91673 A22 1.93043 -0.00002 -0.00005 -0.00005 -0.00010 1.93033 A23 1.87349 0.00000 -0.00001 0.00001 0.00000 1.87349 A24 1.91048 -0.00000 0.00006 -0.00004 0.00002 1.91050 A25 1.90220 -0.00000 -0.00006 0.00001 -0.00005 1.90216 A26 1.93010 0.00001 0.00005 0.00003 0.00008 1.93017 A27 1.93976 0.00000 -0.00007 0.00002 -0.00005 1.93971 A28 1.91431 -0.00003 -0.00020 0.00005 -0.00015 1.91416 A29 1.88999 0.00001 0.00021 -0.00015 0.00005 1.89004 A30 1.91396 0.00002 0.00023 -0.00008 0.00016 1.91412 A31 1.90933 -0.00001 -0.00008 0.00008 -0.00000 1.90932 A32 1.89583 0.00001 -0.00010 0.00009 -0.00001 1.89582 A33 1.92132 0.00001 0.00012 -0.00002 0.00010 1.92141 A34 1.92880 0.00000 -0.00010 0.00007 -0.00004 1.92876 A35 1.92835 -0.00001 -0.00003 -0.00005 -0.00008 1.92827 A36 1.89765 -0.00000 0.00001 -0.00000 0.00001 1.89766 A37 1.89450 0.00000 0.00003 -0.00001 0.00002 1.89452 A38 1.89242 0.00000 -0.00003 0.00002 -0.00001 1.89241 A39 1.98203 0.00001 0.00004 -0.00004 -0.00000 1.98203 A40 2.15596 -0.00002 -0.00006 -0.00007 -0.00013 2.15583 A41 2.14519 0.00001 0.00002 0.00011 0.00013 2.14533 A42 1.92647 0.00000 -0.00002 0.00004 0.00002 1.92648 A43 2.10819 -0.00000 0.00001 -0.00000 0.00001 2.10820 A44 2.24821 -0.00000 0.00002 -0.00004 -0.00002 2.24819 A45 1.99049 -0.00000 0.00009 -0.00009 -0.00000 1.99049 A46 2.08373 -0.00000 -0.00007 0.00007 0.00000 2.08373 A47 2.20890 0.00000 -0.00002 0.00002 0.00000 2.20890 A48 2.11558 0.00001 0.00000 0.00003 0.00003 2.11561 A49 2.08942 -0.00000 -0.00006 0.00005 -0.00001 2.08941 A50 2.07818 -0.00000 0.00005 -0.00007 -0.00002 2.07816 A51 2.10694 0.00000 -0.00004 0.00004 0.00001 2.10695 A52 2.09787 -0.00000 0.00006 -0.00006 0.00000 2.09787 A53 2.07821 -0.00000 -0.00002 0.00001 -0.00001 2.07820 A54 2.08859 0.00000 -0.00005 0.00005 -0.00000 2.08858 A55 2.10153 -0.00000 -0.00005 0.00005 -0.00000 2.10153 A56 2.09302 -0.00000 0.00011 -0.00010 0.00000 2.09303 A57 2.09246 0.00000 -0.00005 0.00005 -0.00000 2.09246 A58 2.09347 0.00000 -0.00007 0.00007 -0.00000 2.09346 A59 2.09725 -0.00001 0.00012 -0.00011 0.00001 2.09726 A60 2.08823 0.00000 -0.00009 0.00007 -0.00001 2.08822 A61 2.09302 -0.00000 0.00010 -0.00010 0.00001 2.09302 A62 2.10193 0.00000 -0.00002 0.00002 0.00001 2.10193 A63 2.10713 0.00000 0.00000 0.00002 0.00002 2.10715 A64 2.08255 -0.00001 0.00002 -0.00006 -0.00004 2.08251 A65 2.09346 0.00000 -0.00002 0.00004 0.00002 2.09349 A66 2.10015 -0.00001 0.00003 -0.00003 -0.00000 2.10015 A67 2.13670 0.00001 0.00002 -0.00002 -0.00000 2.13670 A68 2.04572 0.00000 -0.00005 0.00004 -0.00000 2.04571 A69 2.09382 0.00000 0.00004 -0.00002 0.00002 2.09383 A70 2.08743 0.00000 -0.00000 0.00001 0.00001 2.08745 A71 2.10192 -0.00000 -0.00004 0.00001 -0.00003 2.10189 A72 2.07049 -0.00000 0.00001 0.00001 0.00001 2.07050 A73 2.07698 -0.00000 0.00005 -0.00003 0.00002 2.07700 A74 2.13572 0.00000 -0.00006 0.00002 -0.00003 2.13569 A75 2.06328 -0.00000 0.00004 -0.00002 0.00002 2.06331 A76 2.10040 0.00000 -0.00002 0.00000 -0.00002 2.10038 A77 2.11950 -0.00000 -0.00002 0.00001 -0.00000 2.11950 A78 2.08232 0.00000 -0.00003 0.00002 -0.00001 2.08231 A79 2.11931 -0.00000 -0.00001 0.00000 -0.00000 2.11931 A80 2.08156 0.00000 0.00003 -0.00002 0.00002 2.08157 A81 2.08324 0.00001 -0.00002 0.00002 0.00000 2.08324 A82 2.05437 -0.00000 -0.00004 0.00003 -0.00001 2.05437 A83 2.14552 -0.00000 0.00005 -0.00005 0.00000 2.14552 A84 3.14167 -0.00001 -0.00002 -0.00012 -0.00014 3.14154 A85 3.14126 0.00005 0.00008 0.00123 0.00131 3.14257 D1 0.00084 -0.00001 0.00000 -0.00016 -0.00016 0.00068 D2 3.14046 0.00000 0.00025 -0.00022 0.00004 3.14049 D3 0.00740 0.00000 -0.00002 0.00016 0.00014 0.00754 D4 -3.10977 0.00000 0.00005 0.00002 0.00006 -3.10971 D5 1.28401 -0.00000 0.00009 -0.00033 -0.00024 1.28377 D6 -0.82647 0.00001 0.00004 -0.00028 -0.00023 -0.82671 D7 -2.93356 -0.00000 0.00001 -0.00029 -0.00027 -2.93384 D8 0.00835 0.00000 0.00005 0.00001 0.00006 0.00841 D9 3.06175 0.00000 0.00002 -0.00017 -0.00015 3.06159 D10 -0.00992 -0.00000 -0.00004 -0.00002 -0.00005 -0.00997 D11 3.13966 0.00000 0.00010 -0.00005 0.00004 3.13970 D12 -3.05428 0.00000 0.00001 0.00018 0.00019 -3.05409 D13 0.09530 0.00001 0.00014 0.00014 0.00028 0.09558 D14 -1.55509 0.00001 0.00042 -0.00010 0.00032 -1.55477 D15 2.58863 0.00000 0.00032 0.00003 0.00035 2.58897 D16 0.53969 0.00001 0.00042 -0.00004 0.00038 0.54007 D17 1.47967 0.00000 0.00038 -0.00032 0.00006 1.47973 D18 -0.65980 -0.00000 0.00028 -0.00020 0.00008 -0.65972 D19 -2.70874 0.00000 0.00038 -0.00026 0.00012 -2.70862 D20 -0.00440 -0.00000 -0.00004 -0.00000 -0.00005 -0.00444 D21 3.12929 -0.00000 0.00002 -0.00004 -0.00002 3.12927 D22 -0.00126 0.00000 0.00002 -0.00001 0.00001 -0.00125 D23 -3.13480 0.00000 -0.00004 0.00003 -0.00001 -3.13481 D24 0.00662 0.00000 0.00001 0.00002 0.00002 0.00664 D25 3.13984 -0.00000 -0.00013 0.00005 -0.00008 3.13976 D26 -0.00891 0.00000 0.00001 0.00011 0.00013 -0.00879 D27 3.13464 -0.00000 -0.00024 0.00017 -0.00007 3.13457 D28 0.01498 -0.00000 -0.00003 0.00002 -0.00001 0.01497 D29 -3.13812 -0.00000 -0.00002 0.00000 -0.00002 -3.13814 D30 0.94464 0.00000 -0.00010 0.00008 -0.00002 0.94461 D31 3.06710 -0.00002 -0.00012 0.00001 -0.00010 3.06699 D32 -1.10313 -0.00000 -0.00006 0.00003 -0.00003 -1.10316 D33 3.06552 0.00001 0.00006 -0.00007 -0.00001 3.06551 D34 -1.09520 -0.00001 0.00005 -0.00014 -0.00009 -1.09529 D35 1.01775 0.00000 0.00011 -0.00012 -0.00001 1.01774 D36 -1.11946 0.00001 -0.00012 0.00008 -0.00005 -1.11950 D37 1.00300 -0.00001 -0.00014 0.00001 -0.00013 1.00288 D38 3.11596 0.00000 -0.00008 0.00003 -0.00005 3.11591 D39 -1.04045 -0.00000 0.00008 0.00001 0.00010 -1.04035 D40 1.07888 0.00000 0.00021 -0.00004 0.00017 1.07905 D41 -3.13807 -0.00000 0.00009 0.00000 0.00010 -3.13798 D42 3.12858 0.00000 0.00007 0.00002 0.00009 3.12867 D43 -1.03528 0.00001 0.00019 -0.00003 0.00016 -1.03512 D44 1.03095 0.00000 0.00008 0.00001 0.00009 1.03104 D45 1.03261 -0.00000 0.00008 0.00001 0.00009 1.03269 D46 -3.13125 0.00000 0.00020 -0.00004 0.00016 -3.13110 D47 -1.06502 -0.00000 0.00009 0.00000 0.00009 -1.06493 D48 -0.03421 -0.00001 0.00002 -0.00022 -0.00021 -0.03442 D49 -3.13694 -0.00001 -0.00006 -0.00003 -0.00008 -3.13702 D50 2.04075 0.00000 -0.00001 -0.00016 -0.00017 2.04057 D51 -1.06198 0.00000 -0.00009 0.00004 -0.00005 -1.06203 D52 -2.14151 0.00000 0.00005 -0.00018 -0.00013 -2.14165 D53 1.03894 0.00001 -0.00002 0.00002 -0.00001 1.03894 D54 1.00572 -0.00001 0.00030 -0.00002 0.00028 1.00600 D55 3.10217 -0.00001 0.00032 0.00001 0.00033 3.10251 D56 -1.08653 -0.00001 0.00020 0.00004 0.00025 -1.08629 D57 -1.11381 0.00001 0.00043 -0.00003 0.00040 -1.11342 D58 0.98264 0.00001 0.00045 -0.00001 0.00045 0.98309 D59 3.07712 0.00001 0.00033 0.00003 0.00036 3.07748 D60 3.09185 -0.00000 0.00046 -0.00015 0.00032 3.09217 D61 -1.09488 0.00000 0.00049 -0.00012 0.00037 -1.09451 D62 0.99960 -0.00000 0.00037 -0.00008 0.00028 0.99988 D63 2.33878 -0.00000 -0.00024 -0.00018 -0.00042 2.33836 D64 -0.80497 0.00000 0.00003 -0.00024 -0.00021 -0.80518 D65 -1.80965 -0.00000 -0.00030 -0.00018 -0.00047 -1.81012 D66 1.32979 0.00000 -0.00002 -0.00024 -0.00026 1.32953 D67 0.27617 0.00000 -0.00032 -0.00007 -0.00039 0.27578 D68 -2.86757 0.00001 -0.00005 -0.00013 -0.00018 -2.86775 D69 -0.01404 -0.00000 0.00003 -0.00014 -0.00011 -0.01414 D70 3.14004 -0.00000 0.00002 -0.00012 -0.00010 3.13993 D71 3.10063 0.00000 -0.00004 0.00002 -0.00002 3.10061 D72 -0.02848 0.00000 -0.00005 0.00004 -0.00001 -0.02849 D73 2.85333 0.00001 0.00026 0.00022 0.00048 2.85381 D74 -0.28611 0.00001 0.00030 0.00015 0.00046 -0.28565 D75 -0.30134 0.00001 0.00028 0.00020 0.00047 -0.30087 D76 2.84241 0.00001 0.00032 0.00013 0.00045 2.84286 D77 3.13294 0.00000 0.00000 0.00001 0.00001 3.13296 D78 -0.02840 0.00000 0.00009 -0.00005 0.00004 -0.02835 D79 -0.01079 0.00000 -0.00004 0.00007 0.00003 -0.01075 D80 3.11106 0.00000 0.00005 0.00002 0.00006 3.11112 D81 -3.13635 0.00000 -0.00002 0.00002 -0.00000 -3.13635 D82 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D83 0.00735 -0.00000 0.00002 -0.00004 -0.00002 0.00733 D84 3.14009 -0.00000 0.00004 -0.00007 -0.00003 3.14007 D85 0.00689 0.00000 0.00003 -0.00004 -0.00001 0.00689 D86 3.13846 -0.00000 0.00005 -0.00007 -0.00002 3.13844 D87 -3.11518 0.00000 -0.00005 0.00002 -0.00003 -3.11521 D88 0.01639 -0.00000 -0.00003 -0.00001 -0.00004 0.01635 D89 3.13839 -0.00000 0.00001 -0.00007 -0.00006 3.13833 D90 0.00053 -0.00000 -0.00001 -0.00003 -0.00004 0.00049 D91 0.00678 -0.00000 -0.00001 -0.00004 -0.00005 0.00673 D92 -3.13108 -0.00000 -0.00003 0.00000 -0.00003 -3.13111 D93 3.14141 0.00000 -0.00003 0.00010 0.00007 3.14148 D94 0.00371 0.00000 -0.00001 0.00005 0.00004 0.00376 D95 -0.00392 0.00000 -0.00001 0.00006 0.00005 -0.00387 D96 3.14157 0.00000 0.00002 0.00001 0.00002 -3.14159 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13278 -0.00000 -0.00002 0.00000 -0.00002 -3.13279 D99 3.13759 0.00000 -0.00002 0.00003 0.00001 3.13760 D100 0.00490 0.00000 -0.00004 0.00005 0.00001 0.00491 D101 -3.10371 0.00000 0.00005 0.00008 0.00013 -3.10358 D102 0.03222 0.00000 0.00008 0.00006 0.00013 0.03235 D103 0.00100 0.00000 0.00012 -0.00011 0.00001 0.00101 D104 3.13692 0.00000 0.00015 -0.00013 0.00002 3.13694 D105 -0.02764 0.00000 0.00010 -0.00020 -0.00010 -0.02774 D106 3.10260 -0.00000 -0.00009 -0.00004 -0.00013 3.10246 D107 -3.13151 0.00000 0.00003 -0.00001 0.00002 -3.13149 D108 -0.00127 -0.00000 -0.00016 0.00015 -0.00001 -0.00129 D109 3.13925 -0.00000 -0.00005 0.00004 -0.00001 3.13924 D110 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00003 D111 0.00337 -0.00000 -0.00007 0.00006 -0.00001 0.00336 D112 -3.13583 0.00000 -0.00005 0.00003 -0.00002 -3.13585 D113 -3.14006 0.00000 -0.00002 0.00003 0.00001 -3.14005 D114 0.00098 0.00000 0.00000 -0.00002 -0.00002 0.00097 D115 -0.00086 -0.00000 -0.00004 0.00006 0.00002 -0.00085 D116 3.14018 -0.00000 -0.00002 0.00001 -0.00001 3.14017 D117 0.00060 0.00000 0.00001 -0.00002 -0.00002 0.00059 D118 3.14115 -0.00000 -0.00002 -0.00001 -0.00003 3.14112 D119 -3.14043 0.00000 -0.00002 0.00003 0.00001 -3.14042 D120 0.00012 -0.00000 -0.00004 0.00004 -0.00001 0.00011 D121 3.13088 -0.00000 -0.00009 0.00007 -0.00002 3.13087 D122 0.00047 0.00000 0.00010 -0.00008 0.00002 0.00049 D123 -0.00969 -0.00000 -0.00007 0.00006 -0.00000 -0.00969 D124 -3.14010 0.00000 0.00012 -0.00009 0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001739 0.000006 NO RMS Displacement 0.000359 0.000004 NO Predicted change in Energy=-7.964408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995314 7.984187 6.706197 2 9 0 -2.014314 10.796622 2.824441 3 9 0 2.463613 9.476632 0.054132 4 8 0 1.049483 8.394353 4.507355 5 7 0 1.082999 11.160223 5.095330 6 7 0 2.108733 10.876104 5.924356 7 7 0 2.700407 12.490689 4.453654 8 7 0 -0.529272 7.361408 6.476633 9 7 0 3.814353 4.263337 11.912812 10 6 0 3.050908 11.700754 5.501396 11 6 0 1.453716 12.115299 4.224259 12 6 0 -0.144381 10.404123 5.144692 13 6 0 -0.083907 9.167675 4.204894 14 6 0 -1.387409 8.321874 4.372550 15 6 0 -1.376131 7.099612 3.447309 16 6 0 -1.519516 7.874145 5.800054 17 6 0 -2.201375 7.296520 8.061874 18 6 0 -0.888101 7.035615 7.764621 19 6 0 3.015757 4.736066 11.211264 20 6 0 0.111765 6.450490 8.664251 21 6 0 -0.089461 6.418187 10.052581 22 6 0 0.857560 5.853635 10.892227 23 6 0 2.034313 5.315727 10.349536 24 6 0 2.251264 5.349755 8.964667 25 6 0 1.294662 5.913617 8.134215 26 6 0 0.062957 9.644623 2.768917 27 6 0 1.203706 9.323693 2.033346 28 6 0 1.350515 9.800700 0.738713 29 6 0 0.393988 10.599833 0.128482 30 6 0 -0.749491 10.926367 0.851766 31 6 0 -0.894011 10.448260 2.145173 32 1 0 4.024176 11.737145 5.971952 33 1 0 0.792297 12.501758 3.462025 34 1 0 0.850417 7.942158 5.352341 35 1 0 -2.242305 8.956476 4.125246 36 1 0 -2.739548 7.104052 8.979484 37 1 0 -0.984866 6.853655 10.484767 38 1 0 0.698118 5.833976 11.965376 39 1 0 3.162852 4.932547 8.549133 40 1 0 1.453748 5.935175 7.061467 41 1 0 1.972733 8.706353 2.480948 42 1 0 0.543101 10.955821 -0.885187 43 1 0 -1.530044 11.547873 0.425759 44 1 0 -0.975021 11.056922 4.874375 45 1 0 -0.276109 10.078946 6.177853 46 1 0 -0.497840 6.482836 3.651101 47 1 0 -2.273201 6.494553 3.601199 48 1 0 -1.345880 7.412644 2.400423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892871 0.000000 3 F 8.733684 5.428518 0.000000 4 O 4.622070 4.241456 4.796070 0.000000 5 N 5.414308 3.857782 5.491288 2.827874 0.000000 6 N 5.918257 5.159003 6.045163 3.047784 1.349126 7 N 7.604194 5.268092 5.338202 4.416832 2.190411 8 N 2.553805 5.229202 7.394596 2.727178 4.351828 9 N 9.344792 12.619654 13.024256 8.919114 10.074989 10 C 7.198696 5.800001 5.913063 3.990752 2.080801 11 C 6.558962 3.965556 5.037103 3.753530 1.344755 12 C 4.052433 3.005706 5.794451 2.422950 1.442423 13 C 4.016648 2.878470 4.879972 1.405021 2.474831 14 C 2.853997 2.985637 5.900217 2.441694 3.831651 15 C 3.744940 3.803042 5.648673 2.946805 5.025122 16 C 1.735276 4.199996 7.172789 2.922575 4.250650 17 C 1.714959 6.302095 9.520448 4.940437 5.875006 18 C 2.541731 6.310223 8.754667 4.026187 5.293651 19 C 8.184064 11.505249 12.135049 7.886171 9.077995 20 C 3.979967 7.583696 9.424588 4.683769 5.988495 21 C 4.700491 8.667280 10.762957 5.995995 6.959591 22 C 6.075092 9.887869 11.539923 6.874494 7.862233 23 C 6.759567 10.151781 11.112730 6.676744 7.916427 24 C 6.290270 9.250183 9.822109 5.530052 7.078004 25 C 4.972966 7.936420 8.907821 4.400941 6.066836 26 C 5.254735 2.375972 3.627868 2.357663 2.957993 27 C 6.423518 3.626432 2.351179 2.647296 3.572556 28 C 7.602422 4.082180 1.346349 4.033745 4.571649 29 C 7.848268 3.620337 2.355940 4.946550 5.045627 30 C 6.926363 2.346925 3.614137 4.796951 4.628233 31 C 5.593753 1.355670 4.073100 3.684509 3.621999 32 H 7.993564 6.874211 6.524252 4.708301 3.122792 33 H 6.728975 3.345305 4.853701 4.246132 2.133520 34 H 4.077296 4.769164 5.747002 0.978830 3.236678 35 H 2.858965 2.264996 6.244212 3.361229 4.105509 36 H 2.451099 7.214263 10.600185 6.001797 6.793456 37 H 4.426917 8.676828 11.294695 6.499367 7.201987 38 H 6.776710 10.749038 12.580287 7.893101 8.701412 39 H 7.115612 9.693427 9.659332 5.725941 7.418794 40 H 4.911091 7.322125 7.916090 3.568540 5.595022 41 H 6.561688 4.514837 2.593015 2.248568 3.694333 42 H 8.887076 4.508555 2.599747 5.991415 6.008315 43 H 7.368228 2.559799 4.514138 5.766982 5.364994 44 H 4.108390 2.313031 6.128316 3.364906 2.072423 45 H 3.472930 3.844709 6.735637 2.717648 2.046507 46 H 4.221971 4.646698 5.538158 2.604089 5.144200 47 H 3.518731 4.379289 6.626604 3.933267 5.938432 48 H 4.646180 3.475328 4.927206 3.337767 5.215968 6 7 8 9 10 6 N 0.000000 7 N 2.262726 0.000000 8 N 4.429127 6.390054 0.000000 9 N 9.082920 11.161059 7.616900 0.000000 10 C 1.321604 1.358165 5.709527 9.849076 0.000000 11 C 2.203402 1.322036 5.621824 11.240097 2.086611 12 C 2.430466 3.595012 3.343699 9.959332 3.466751 13 C 3.268478 4.342431 2.936282 9.932823 4.233730 14 C 4.599479 5.839164 2.466994 10.019262 5.691202 15 C 5.704554 6.833346 3.156345 10.327164 6.707344 16 C 4.710775 6.397892 1.304317 8.879973 5.968326 17 C 5.996619 8.001632 2.305023 7.760085 7.317090 18 C 5.207394 7.321047 1.376159 6.856099 6.511644 19 C 8.153168 10.290720 6.471196 1.163357 9.006148 20 C 5.575030 7.804755 2.454866 5.389430 6.797609 21 C 6.461216 8.718178 3.724312 4.831523 7.647269 22 C 7.174285 9.428775 4.867664 3.509027 8.249887 23 C 7.106726 9.310488 5.075053 2.592277 8.081244 24 C 6.309068 8.458363 4.238919 3.509290 7.277971 25 C 5.492947 7.666847 2.858394 4.832190 6.595991 26 C 3.957088 4.230198 4.394424 11.253534 4.541142 27 C 4.285909 4.257684 5.157186 11.402918 4.592379 28 C 5.349980 4.781113 6.512102 12.711939 5.402286 29 C 6.050524 5.253763 7.186016 13.810161 6.094216 30 C 5.822641 5.227093 6.663074 13.695671 6.054897 31 C 4.845797 4.735023 5.331345 12.483138 5.328729 32 H 2.100614 2.150679 6.335272 9.549642 1.081665 33 H 3.230918 2.150427 6.103900 12.182784 3.146739 34 H 3.243239 4.991917 1.872123 8.084456 4.357915 35 H 5.084615 6.085139 3.317793 10.924965 6.119065 36 H 6.860613 8.893375 3.349002 7.721898 8.170444 37 H 6.822594 9.040559 4.065773 5.637514 8.038397 38 H 7.994173 10.234596 5.828021 3.490071 9.040892 39 H 6.582286 8.608851 4.881230 3.490936 7.423602 40 H 5.112221 7.164469 2.511680 5.648279 6.182770 41 H 4.072269 4.329236 4.902489 10.587352 4.387711 42 H 6.987664 5.959280 8.262336 14.808080 6.901628 43 H 6.627711 5.916888 7.425706 14.614358 6.838903 44 H 3.262621 3.967552 4.052499 10.891764 4.125019 45 H 2.527290 4.201073 2.745610 9.134711 3.762566 46 H 5.591307 6.853260 2.959140 9.580035 6.576007 47 H 6.617885 7.836907 3.472874 10.541327 7.685143 48 H 6.028932 6.809901 4.157519 11.270834 6.880093 11 12 13 14 15 11 C 0.000000 12 C 2.515797 0.000000 13 C 3.324627 1.554246 0.000000 14 C 4.741736 2.545012 1.562884 0.000000 15 C 5.811093 3.913836 2.553559 1.533011 0.000000 16 C 5.413929 2.953182 2.505740 1.501893 2.481103 17 C 7.162933 4.732692 4.781338 3.914716 4.691909 18 C 6.619778 4.331744 4.226591 3.661956 4.345280 19 C 10.281600 8.883504 8.850780 8.888976 9.227894 20 C 7.321504 5.299445 5.225633 4.916126 5.463668 21 C 8.295048 6.322822 6.461823 6.129555 6.763836 22 C 9.166550 7.398986 7.522609 7.323816 7.872016 23 C 9.170076 7.597953 7.555197 7.514617 7.902792 24 C 8.299405 6.773327 6.533374 6.569700 6.830902 25 C 7.333070 5.583256 5.284782 5.209926 5.523297 26 C 3.186922 2.502825 1.520222 2.534731 3.001378 27 C 3.557481 3.558811 2.529408 3.631720 3.688006 28 C 4.185337 4.691639 3.804299 4.784133 4.697549 29 C 4.493891 5.048812 4.347021 5.135619 5.138043 30 C 4.200166 4.366704 3.844407 4.425635 4.666216 31 C 3.551540 3.092087 2.557071 3.118681 3.625113 32 H 3.131245 4.454007 5.157617 6.596015 7.552738 33 H 1.080660 2.847596 3.526428 4.801208 5.821124 34 H 4.364819 2.663459 1.921325 2.472254 3.049024 35 H 4.862977 2.745221 2.170169 1.093036 2.158194 36 H 8.081351 5.686035 5.840179 4.953303 5.697708 37 H 8.533788 6.467507 6.753016 6.298960 7.052616 38 H 9.997541 8.253350 8.482346 8.257727 8.857866 39 H 8.556729 7.243353 6.881146 7.045301 7.164297 40 H 6.800271 5.118549 4.579678 4.582442 4.735638 41 H 3.863862 3.802647 2.722971 3.875117 3.838015 42 H 5.317899 6.093968 5.431347 6.189374 6.109364 43 H 4.863477 5.049411 4.694520 5.099468 5.379636 44 H 2.727925 1.090496 2.193523 2.811118 4.225839 45 H 3.309918 1.091107 2.181725 2.753436 4.188359 46 H 5.988465 4.210967 2.772433 2.166537 1.092400 47 H 6.772806 4.711580 3.507569 2.172259 1.092937 48 H 5.768803 4.233623 2.815817 2.172029 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431956 0.000000 18 C 2.227407 1.371539 0.000000 19 C 7.726412 6.610073 5.692748 0.000000 20 C 3.590473 2.535595 1.466777 4.226074 0.000000 21 C 4.716869 3.032254 2.500760 3.716781 1.403209 22 C 5.971866 4.410205 3.771780 2.451237 2.424114 23 C 6.314507 5.205574 4.263837 1.428920 2.797154 24 C 5.532278 4.942765 3.760032 2.451176 2.424732 25 C 4.148684 3.760310 2.481922 3.717125 1.403003 26 C 3.850533 6.217409 5.715636 10.202263 6.705208 27 C 4.868800 7.214371 6.516017 10.419406 7.308660 28 C 6.129100 8.515605 7.875309 11.751505 8.693247 29 C 6.577051 8.976998 8.523968 12.809586 9.495054 30 C 5.864687 8.201793 7.933772 12.641840 9.044896 31 C 4.513921 6.830081 6.574525 11.406553 7.713113 32 H 6.759056 7.927447 7.031964 8.802409 7.106627 33 H 5.676765 7.564071 7.156451 11.193768 8.009002 34 H 2.412811 4.131810 3.108595 7.021019 3.706673 35 H 2.121049 4.272490 4.332278 9.781142 5.694223 36 H 3.491460 1.081056 2.215498 6.611486 2.942193 37 H 4.824291 2.747078 2.727941 4.584427 2.163196 38 H 6.862316 5.077738 4.648264 2.673115 3.409007 39 H 6.175355 5.882239 4.631261 2.673421 3.409771 40 H 3.767103 4.026661 2.681352 4.593316 2.152994 41 H 4.889257 7.110382 6.236420 9.647253 6.839981 42 H 7.644840 10.048509 9.603934 13.824743 10.567678 43 H 6.509949 8.765554 8.638951 13.542236 9.826067 44 H 3.359081 5.079835 4.952979 9.799781 6.063290 45 H 2.559285 3.872735 3.486292 8.044749 4.415689 46 H 2.756368 4.797816 4.168803 8.517784 5.050182 47 H 2.703013 4.532762 4.421011 9.432839 5.596829 48 H 3.435204 5.726900 5.396883 10.189155 6.502769 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411228 1.403071 0.000000 24 C 2.793582 2.431418 1.402173 0.000000 25 C 2.418784 2.793078 2.410851 1.386606 0.000000 26 C 7.967739 8.999508 8.949378 7.849961 6.650107 27 C 8.626840 9.520551 9.268911 8.058086 6.989814 28 C 10.013144 10.904869 10.627817 9.396200 8.354998 29 C 10.779964 11.772830 11.622496 10.444662 9.320065 30 C 10.267147 11.363366 11.377016 10.291855 9.074155 31 C 8.911559 10.034417 10.110863 9.077059 7.824443 32 H 7.865422 8.297726 8.022307 7.273123 6.785213 33 H 9.012367 9.970441 10.030925 9.141050 8.092301 34 H 5.029723 5.920500 5.768164 4.661740 3.471478 35 H 6.797864 8.064045 8.383693 7.524666 6.151502 36 H 2.940223 4.261610 5.278722 5.290178 4.290276 37 H 1.085433 2.135555 3.391010 3.878782 3.406613 38 H 2.149504 1.085106 2.159846 3.413354 3.878143 39 H 3.878792 3.413630 2.159139 1.085230 2.150532 40 H 3.400229 3.877733 3.395905 2.144975 1.084694 41 H 8.174226 8.951605 8.568245 7.306363 6.341813 42 H 11.858543 12.838952 12.659123 11.461476 10.360420 43 H 11.002939 12.152035 12.248496 11.208386 9.957114 44 H 7.008274 8.163768 8.484976 7.727300 6.498586 45 H 5.333808 6.431468 6.740122 6.043111 4.862576 46 H 6.414819 7.393708 7.255549 6.088959 4.861625 47 H 6.811379 7.960624 8.092242 7.109721 5.797877 48 H 7.818124 8.910466 8.888823 7.764294 6.488137 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409127 1.387503 0.000000 29 C 2.827350 2.431602 1.387783 0.000000 30 C 2.445079 2.789207 2.385358 1.391872 0.000000 31 C 1.396667 2.382766 2.726786 2.397699 1.386497 32 H 5.507208 5.412247 6.187493 6.972653 7.047097 33 H 3.029118 3.508629 3.876048 3.858560 3.416493 34 H 3.192578 3.612365 4.998984 5.878799 5.632085 35 H 2.761776 4.047948 5.008959 5.062093 4.101784 36 H 7.271841 8.290048 9.587014 10.018971 9.199468 37 H 8.271745 9.072896 10.446274 11.098997 10.461218 38 H 9.974934 10.539400 11.924700 12.763931 12.310172 39 H 8.076132 8.097894 9.380093 10.521032 10.511031 40 H 5.841257 6.068490 7.411488 8.423088 8.265993 41 H 2.147212 1.082986 2.149450 3.407610 3.872105 42 H 3.911811 3.408531 2.150180 1.084660 2.165334 43 H 3.413269 3.873591 3.383515 2.165422 1.084903 44 H 2.739515 3.977735 4.908147 4.960506 4.031041 45 H 3.453179 4.465109 5.683975 6.108621 5.413817 46 H 3.330110 3.685492 4.786088 5.491253 5.257810 47 H 4.009147 4.748797 5.679414 6.002248 5.433419 48 H 2.665021 3.207373 3.966691 4.283343 3.885906 31 32 33 34 35 31 C 0.000000 32 H 6.363491 0.000000 33 H 2.965566 4.162861 0.000000 34 H 4.428262 4.985839 4.936256 0.000000 35 H 2.822057 7.100087 4.713565 3.478438 0.000000 36 H 7.829275 8.732627 8.488316 5.171696 5.219421 37 H 9.081754 8.324931 9.185764 5.558317 6.815168 38 H 10.966443 9.046060 10.806255 6.942611 8.936651 39 H 9.375070 7.327094 9.422906 4.962318 8.060925 40 H 7.074592 6.438711 7.517547 2.704275 5.604504 41 H 3.371232 5.057789 4.094025 3.176238 4.531316 42 H 3.392049 7.729729 4.620636 6.934217 6.071269 43 H 2.137773 7.851462 3.939807 6.552785 4.572620 44 H 2.797422 5.163270 2.684342 3.641762 2.564971 45 H 4.096425 4.613510 3.793050 2.552723 3.055988 46 H 4.260206 7.310454 6.158540 2.615652 3.063799 47 H 4.433280 8.530076 6.745603 3.862518 2.517269 48 H 3.079660 7.764962 5.621199 3.717248 2.482340 36 37 38 39 40 36 H 0.000000 37 H 2.325400 0.000000 38 H 4.727176 2.462596 0.000000 39 H 6.303885 4.963960 4.307923 0.000000 40 H 4.756973 4.302258 4.962815 2.477792 0.000000 41 H 8.185593 8.731608 9.991474 7.244368 5.378655 42 H 11.087094 12.183526 13.834533 11.495622 9.443807 43 H 9.714765 11.113800 13.068132 11.479331 9.189016 44 H 5.965791 7.010282 8.964422 8.254322 6.075738 45 H 4.771547 5.427185 7.243225 6.628337 4.576463 46 H 5.814020 6.861027 8.424874 6.308311 3.967269 47 H 5.432764 7.012294 8.900818 7.514825 5.116298 48 H 6.732131 8.111684 9.907494 8.017867 5.634374 41 42 43 44 45 41 H 0.000000 42 H 4.293579 0.000000 43 H 4.956560 2.523299 0.000000 44 H 4.465750 5.957136 4.509908 0.000000 45 H 4.539649 7.164256 6.067676 1.773125 0.000000 46 H 3.523778 6.455158 6.092854 4.758820 4.400642 47 H 4.916805 6.925470 6.014295 4.911360 4.845141 48 H 3.562774 5.188216 4.586211 4.420265 4.745794 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774235 1.773324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327142 0.0737435 0.0661725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8416229777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7872165271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000339 0.000029 0.000035 Rot= 1.000000 0.000001 -0.000003 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1355 713. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2232 1106. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365850 A.U. after 6 cycles NFock= 6 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 -0.000003834 -0.000009983 0.000002220 2 9 0.000005317 0.000002160 -0.000005633 3 9 0.000010793 0.000001547 -0.000005558 4 8 0.000001245 -0.000002614 0.000000290 5 7 -0.000017401 0.000022696 0.000007621 6 7 0.000012352 -0.000000489 0.000000397 7 7 0.000001814 0.000001825 0.000001456 8 7 -0.000016443 0.000010495 -0.000020667 9 7 -0.000003421 0.000026031 -0.000008118 10 6 -0.000007320 -0.000000140 0.000005666 11 6 -0.000005239 -0.000016110 0.000007166 12 6 0.000002601 -0.000022169 -0.000016232 13 6 -0.000016308 0.000017567 -0.000011453 14 6 0.000016585 -0.000000452 0.000007683 15 6 0.000003890 0.000005727 0.000010579 16 6 0.000027030 -0.000017900 0.000001193 17 6 -0.000003440 0.000006714 -0.000005589 18 6 0.000008776 -0.000008595 0.000008430 19 6 0.000003991 -0.000042805 0.000016469 20 6 0.000002296 -0.000001183 -0.000003640 21 6 0.000001511 -0.000005855 -0.000014654 22 6 0.000006968 -0.000000122 -0.000011577 23 6 -0.000002542 0.000018704 0.000000225 24 6 -0.000006187 0.000007240 0.000004392 25 6 -0.000008244 0.000006087 0.000008045 26 6 0.000002589 -0.000007072 0.000000918 27 6 0.000008282 -0.000000046 0.000000823 28 6 -0.000022287 0.000004474 0.000016878 29 6 0.000014908 0.000001082 -0.000008341 30 6 0.000003693 -0.000002675 0.000001187 31 6 -0.000016060 0.000000010 0.000005285 32 1 -0.000001922 0.000005994 0.000001246 33 1 -0.000001669 0.000006542 -0.000000129 34 1 0.000000034 -0.000007418 0.000008722 35 1 -0.000001471 0.000002936 -0.000001568 36 1 -0.000001297 -0.000000478 -0.000000439 37 1 -0.000003025 -0.000002319 0.000001636 38 1 -0.000000009 -0.000000918 0.000000372 39 1 0.000001289 0.000002318 0.000002145 40 1 0.000001639 0.000000033 -0.000002117 41 1 0.000000468 0.000003472 -0.000000791 42 1 -0.000000305 0.000001137 0.000002857 43 1 -0.000001135 -0.000000672 -0.000001493 44 1 -0.000004868 0.000006701 -0.000007045 45 1 0.000003009 -0.000003892 0.000005284 46 1 0.000001188 0.000001292 -0.000000229 47 1 -0.000000639 -0.000007601 -0.000002328 48 1 0.000002800 -0.000001273 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042805 RMS 0.000009119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033603 RMS 0.000005210 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= -4.50D-08 DEPred=-7.96D-08 R= 5.65D-01 Trust test= 5.65D-01 RLast= 2.39D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00201 0.00279 0.00354 0.00813 0.00897 Eigenvalues --- 0.01038 0.01152 0.01315 0.01599 0.01639 Eigenvalues --- 0.01802 0.01888 0.02048 0.02064 0.02125 Eigenvalues --- 0.02132 0.02155 0.02164 0.02170 0.02174 Eigenvalues --- 0.02191 0.02200 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02260 0.02297 Eigenvalues --- 0.02371 0.02451 0.02509 0.02544 0.03092 Eigenvalues --- 0.04403 0.04522 0.04803 0.05076 0.05374 Eigenvalues --- 0.05560 0.05606 0.05635 0.05984 0.06305 Eigenvalues --- 0.06882 0.08307 0.08484 0.09403 0.12516 Eigenvalues --- 0.15065 0.15723 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16025 0.16066 0.16108 0.16395 0.16701 Eigenvalues --- 0.18856 0.19397 0.20503 0.22026 0.22405 Eigenvalues --- 0.22638 0.22974 0.23226 0.23521 0.23711 Eigenvalues --- 0.24282 0.24427 0.24672 0.24966 0.24990 Eigenvalues --- 0.25031 0.25077 0.25236 0.25828 0.26114 Eigenvalues --- 0.26758 0.28221 0.29094 0.30059 0.30464 Eigenvalues --- 0.31213 0.33118 0.33987 0.34434 0.34497 Eigenvalues --- 0.34541 0.34604 0.34840 0.35020 0.35283 Eigenvalues --- 0.35360 0.35385 0.35395 0.35432 0.35449 Eigenvalues --- 0.35642 0.35886 0.35914 0.36148 0.36563 Eigenvalues --- 0.39354 0.41103 0.41566 0.41902 0.42333 Eigenvalues --- 0.43118 0.43692 0.44708 0.45376 0.46406 Eigenvalues --- 0.46570 0.46781 0.46885 0.47034 0.47337 Eigenvalues --- 0.47795 0.47867 0.48914 0.49824 0.52323 Eigenvalues --- 0.53101 0.53935 0.54326 0.56177 0.59764 Eigenvalues --- 0.64411 0.66026 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.10580853D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72210 0.29121 0.13686 -0.12787 -0.03139 RFO-DIIS coefs: -0.06547 0.04527 0.03470 -0.00541 0.00000 Iteration 1 RMS(Cart)= 0.00052508 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27920 0.00000 0.00003 -0.00001 0.00002 3.27922 R2 3.24080 -0.00001 -0.00001 0.00000 -0.00001 3.24079 R3 2.56184 -0.00001 -0.00001 0.00000 -0.00001 2.56184 R4 2.54423 0.00001 0.00000 0.00000 0.00001 2.54424 R5 2.65510 0.00001 0.00004 -0.00003 0.00001 2.65511 R6 1.84972 0.00001 -0.00001 0.00002 0.00001 1.84973 R7 2.54948 0.00001 -0.00003 0.00005 0.00002 2.54950 R8 2.54122 -0.00001 0.00003 -0.00004 -0.00001 2.54121 R9 2.72578 0.00000 0.00004 -0.00003 0.00001 2.72579 R10 2.49747 -0.00000 -0.00001 0.00000 -0.00001 2.49746 R11 2.56656 -0.00000 0.00002 -0.00002 -0.00000 2.56656 R12 2.49829 0.00000 -0.00003 0.00004 0.00000 2.49829 R13 2.46480 -0.00003 0.00000 -0.00003 -0.00003 2.46478 R14 2.60056 0.00000 -0.00000 0.00001 0.00000 2.60057 R15 2.19843 -0.00002 0.00001 -0.00002 -0.00001 2.19842 R16 2.04405 0.00000 -0.00001 0.00001 0.00000 2.04405 R17 2.04215 0.00000 -0.00001 0.00001 0.00000 2.04216 R18 2.93710 -0.00001 0.00006 -0.00008 -0.00001 2.93709 R19 2.06074 0.00001 -0.00002 0.00004 0.00001 2.06075 R20 2.06189 0.00001 -0.00002 0.00003 0.00001 2.06190 R21 2.95342 -0.00002 0.00007 -0.00009 -0.00002 2.95340 R22 2.87280 -0.00000 0.00003 -0.00005 -0.00002 2.87279 R23 2.89697 -0.00001 0.00002 -0.00004 -0.00002 2.89695 R24 2.83817 -0.00001 -0.00000 -0.00002 -0.00002 2.83815 R25 2.06554 0.00000 -0.00002 0.00003 0.00001 2.06555 R26 2.06434 -0.00000 0.00000 -0.00001 -0.00000 2.06433 R27 2.06535 0.00001 -0.00002 0.00003 0.00001 2.06536 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59183 0.00000 0.00001 -0.00000 0.00000 2.59184 R30 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77181 -0.00001 0.00001 -0.00002 -0.00001 2.77179 R32 2.70027 0.00001 -0.00003 0.00005 0.00001 2.70028 R33 2.65168 -0.00001 0.00003 -0.00005 -0.00002 2.65167 R34 2.65129 -0.00001 0.00004 -0.00006 -0.00002 2.65127 R35 2.61887 -0.00000 -0.00001 0.00001 0.00000 2.61887 R36 2.05117 0.00000 -0.00001 0.00001 0.00000 2.05117 R37 2.65142 -0.00001 0.00004 -0.00005 -0.00002 2.65140 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64972 -0.00001 0.00002 -0.00003 -0.00001 2.64972 R40 2.62031 -0.00000 -0.00001 0.00001 0.00000 2.62031 R41 2.05079 -0.00000 0.00001 -0.00001 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00001 -0.00001 -0.00000 2.63572 R44 2.63932 0.00001 0.00000 0.00001 0.00001 2.63932 R45 2.62200 -0.00001 0.00001 -0.00002 -0.00001 2.62199 R46 2.04655 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62253 -0.00001 0.00001 -0.00002 -0.00001 2.62252 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04971 R50 2.62010 0.00000 0.00000 0.00001 0.00001 2.62011 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56444 -0.00000 -0.00002 0.00001 -0.00000 1.56443 A2 1.85048 0.00001 0.00007 -0.00007 0.00001 1.85049 A3 1.91560 -0.00000 0.00007 -0.00009 -0.00002 1.91559 A4 2.11242 0.00000 -0.00010 0.00008 -0.00002 2.11240 A5 2.25111 0.00000 0.00002 -0.00000 0.00002 2.25113 A6 1.78641 0.00000 -0.00013 0.00014 0.00001 1.78643 A7 1.78449 0.00000 -0.00010 0.00011 0.00000 1.78449 A8 1.96123 0.00000 -0.00004 0.00004 0.00000 1.96124 A9 2.01067 -0.00000 0.00015 -0.00016 -0.00001 2.01066 A10 2.12143 0.00000 -0.00009 0.00011 0.00002 2.12145 A11 2.15105 -0.00000 -0.00006 0.00005 -0.00001 2.15104 A12 1.92755 0.00000 0.00001 -0.00001 0.00001 1.92756 A13 2.14378 0.00000 -0.00000 0.00001 0.00001 2.14379 A14 2.21182 -0.00001 -0.00001 0.00000 -0.00001 2.21180 A15 1.94250 0.00002 0.00001 0.00004 0.00005 1.94255 A16 1.90273 -0.00001 0.00007 -0.00007 0.00001 1.90274 A17 1.86644 -0.00001 -0.00003 -0.00003 -0.00006 1.86638 A18 1.93475 -0.00000 0.00005 -0.00004 0.00001 1.93476 A19 1.91789 -0.00001 -0.00004 0.00002 -0.00002 1.91786 A20 1.89776 0.00001 -0.00006 0.00008 0.00002 1.89777 A21 1.91673 0.00000 -0.00004 0.00004 0.00000 1.91673 A22 1.93033 -0.00001 0.00002 -0.00007 -0.00005 1.93028 A23 1.87349 0.00000 -0.00002 0.00001 -0.00000 1.87349 A24 1.91050 -0.00000 0.00002 -0.00004 -0.00002 1.91048 A25 1.90216 0.00000 0.00001 0.00002 0.00003 1.90219 A26 1.93017 0.00001 -0.00001 0.00004 0.00004 1.93021 A27 1.93971 0.00001 0.00000 0.00000 0.00000 1.93971 A28 1.91416 -0.00001 -0.00005 0.00004 -0.00001 1.91415 A29 1.89004 -0.00000 0.00007 -0.00007 0.00001 1.89005 A30 1.91412 -0.00001 0.00006 -0.00008 -0.00002 1.91410 A31 1.90932 0.00000 -0.00003 0.00004 0.00002 1.90934 A32 1.89582 0.00000 -0.00006 0.00006 0.00001 1.89583 A33 1.92141 -0.00000 0.00004 -0.00004 -0.00001 1.92141 A34 1.92876 0.00000 -0.00003 0.00005 0.00002 1.92878 A35 1.92827 0.00000 0.00000 -0.00001 -0.00001 1.92826 A36 1.89766 -0.00000 -0.00000 -0.00000 -0.00000 1.89766 A37 1.89452 0.00000 0.00001 -0.00001 0.00000 1.89452 A38 1.89241 -0.00000 -0.00001 0.00001 -0.00000 1.89241 A39 1.98203 0.00001 0.00003 -0.00003 0.00000 1.98203 A40 2.15583 0.00000 -0.00003 0.00000 -0.00003 2.15580 A41 2.14533 -0.00001 0.00000 0.00003 0.00003 2.14535 A42 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92649 A43 2.10820 -0.00000 -0.00000 0.00000 -0.00000 2.10820 A44 2.24819 0.00000 0.00000 -0.00000 -0.00000 2.24819 A45 1.99049 -0.00000 0.00003 -0.00003 -0.00000 1.99048 A46 2.08373 -0.00000 -0.00002 0.00002 -0.00000 2.08373 A47 2.20890 0.00000 -0.00000 0.00001 0.00001 2.20891 A48 2.11561 0.00000 -0.00001 0.00001 0.00000 2.11562 A49 2.08941 0.00000 -0.00002 0.00002 0.00000 2.08941 A50 2.07816 -0.00000 0.00002 -0.00003 -0.00001 2.07816 A51 2.10695 0.00000 -0.00001 0.00002 0.00000 2.10695 A52 2.09787 0.00000 0.00002 -0.00002 0.00000 2.09788 A53 2.07820 -0.00000 -0.00001 -0.00000 -0.00001 2.07819 A54 2.08858 0.00000 -0.00002 0.00003 0.00001 2.08859 A55 2.10153 -0.00000 -0.00002 0.00002 0.00000 2.10153 A56 2.09303 -0.00000 0.00004 -0.00005 -0.00001 2.09302 A57 2.09246 0.00000 -0.00002 0.00002 0.00001 2.09246 A58 2.09346 0.00000 -0.00003 0.00004 0.00001 2.09347 A59 2.09726 -0.00001 0.00005 -0.00006 -0.00002 2.09724 A60 2.08822 0.00000 -0.00003 0.00004 0.00001 2.08823 A61 2.09302 -0.00000 0.00004 -0.00005 -0.00001 2.09302 A62 2.10193 -0.00000 -0.00001 0.00001 -0.00000 2.10193 A63 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A64 2.08251 0.00000 0.00001 -0.00001 -0.00000 2.08251 A65 2.09349 -0.00000 -0.00001 0.00001 -0.00000 2.09349 A66 2.10015 -0.00001 -0.00000 -0.00002 -0.00002 2.10013 A67 2.13670 0.00001 0.00002 -0.00000 0.00001 2.13671 A68 2.04571 0.00000 -0.00001 0.00002 0.00000 2.04572 A69 2.09383 -0.00000 0.00001 -0.00001 -0.00000 2.09383 A70 2.08745 0.00000 0.00000 0.00000 0.00001 2.08745 A71 2.10189 -0.00000 -0.00001 0.00001 -0.00000 2.10189 A72 2.07050 -0.00000 -0.00000 0.00000 -0.00000 2.07050 A73 2.07700 -0.00001 0.00002 -0.00003 -0.00001 2.07699 A74 2.13569 0.00001 -0.00001 0.00003 0.00001 2.13570 A75 2.06331 -0.00000 0.00001 -0.00002 -0.00001 2.06330 A76 2.10038 0.00000 -0.00000 0.00001 0.00001 2.10039 A77 2.11950 0.00000 -0.00001 0.00001 -0.00000 2.11950 A78 2.08231 0.00000 -0.00001 0.00002 0.00001 2.08231 A79 2.11931 -0.00000 -0.00000 -0.00000 -0.00001 2.11930 A80 2.08157 -0.00000 0.00001 -0.00001 -0.00000 2.08157 A81 2.08324 0.00001 -0.00000 0.00002 0.00002 2.08326 A82 2.05437 -0.00000 -0.00001 0.00001 -0.00000 2.05436 A83 2.14552 -0.00001 0.00002 -0.00003 -0.00001 2.14551 A84 3.14154 0.00000 -0.00019 0.00018 -0.00001 3.14153 A85 3.14257 -0.00003 -0.00030 -0.00022 -0.00052 3.14204 D1 0.00068 0.00000 0.00004 0.00003 0.00007 0.00075 D2 3.14049 0.00000 0.00001 0.00009 0.00010 3.14059 D3 0.00754 -0.00000 -0.00005 -0.00003 -0.00008 0.00746 D4 -3.10971 -0.00000 0.00000 -0.00006 -0.00006 -3.10977 D5 1.28377 -0.00000 0.00001 -0.00012 -0.00011 1.28366 D6 -0.82671 0.00001 -0.00001 -0.00005 -0.00006 -0.82677 D7 -2.93384 0.00000 -0.00001 -0.00006 -0.00007 -2.93391 D8 0.00841 0.00000 0.00003 0.00003 0.00007 0.00847 D9 3.06159 -0.00000 0.00000 -0.00007 -0.00007 3.06152 D10 -0.00997 -0.00000 -0.00003 -0.00002 -0.00006 -0.01003 D11 3.13970 0.00000 0.00005 -0.00004 0.00001 3.13971 D12 -3.05409 0.00000 0.00001 0.00009 0.00010 -3.05399 D13 0.09558 0.00000 0.00010 0.00007 0.00017 0.09575 D14 -1.55477 0.00000 0.00003 0.00002 0.00005 -1.55472 D15 2.58897 0.00000 -0.00008 0.00009 0.00001 2.58898 D16 0.54007 0.00000 -0.00003 0.00004 0.00001 0.54008 D17 1.47973 0.00000 -0.00001 -0.00012 -0.00012 1.47961 D18 -0.65972 -0.00000 -0.00012 -0.00005 -0.00017 -0.65988 D19 -2.70862 -0.00000 -0.00007 -0.00009 -0.00016 -2.70878 D20 -0.00444 -0.00000 -0.00002 -0.00004 -0.00006 -0.00450 D21 3.12927 -0.00000 0.00002 -0.00005 -0.00004 3.12924 D22 -0.00125 0.00000 0.00001 0.00002 0.00003 -0.00122 D23 -3.13481 0.00000 -0.00004 0.00004 0.00000 -3.13481 D24 0.00664 0.00000 0.00002 0.00000 0.00002 0.00666 D25 3.13976 -0.00000 -0.00007 0.00002 -0.00005 3.13971 D26 -0.00879 -0.00000 -0.00002 -0.00002 -0.00004 -0.00883 D27 3.13457 -0.00000 0.00001 -0.00008 -0.00007 3.13450 D28 0.01497 -0.00000 -0.00002 -0.00000 -0.00002 0.01495 D29 -3.13814 0.00000 -0.00000 0.00002 0.00002 -3.13812 D30 0.94461 0.00000 -0.00037 -0.00001 -0.00038 0.94423 D31 3.06699 -0.00001 -0.00034 -0.00010 -0.00045 3.06655 D32 -1.10316 -0.00000 -0.00033 -0.00006 -0.00039 -1.10355 D33 3.06551 0.00000 -0.00024 -0.00010 -0.00034 3.06518 D34 -1.09529 -0.00001 -0.00022 -0.00019 -0.00040 -1.09570 D35 1.01774 0.00000 -0.00020 -0.00014 -0.00035 1.01739 D36 -1.11950 0.00000 -0.00031 -0.00002 -0.00032 -1.11983 D37 1.00288 -0.00001 -0.00028 -0.00011 -0.00039 1.00249 D38 3.11591 0.00000 -0.00027 -0.00007 -0.00034 3.11557 D39 -1.04035 0.00000 0.00003 -0.00007 -0.00004 -1.04039 D40 1.07905 -0.00000 0.00007 -0.00014 -0.00007 1.07898 D41 -3.13798 -0.00000 0.00002 -0.00009 -0.00006 -3.13804 D42 3.12867 0.00001 0.00005 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0.00001 3.09218 D61 -1.09451 -0.00000 0.00015 -0.00013 0.00002 -1.09450 D62 0.99988 0.00000 0.00011 -0.00009 0.00002 0.99990 D63 2.33836 0.00000 0.00028 -0.00010 0.00018 2.33854 D64 -0.80518 0.00000 0.00024 -0.00003 0.00021 -0.80497 D65 -1.81012 0.00000 0.00029 -0.00012 0.00016 -1.80996 D66 1.32953 0.00000 0.00025 -0.00006 0.00019 1.32972 D67 0.27578 0.00000 0.00025 -0.00008 0.00017 0.27595 D68 -2.86775 0.00000 0.00022 -0.00001 0.00020 -2.86755 D69 -0.01414 0.00000 0.00005 0.00003 0.00007 -0.01407 D70 3.13993 0.00000 0.00003 0.00000 0.00003 3.13997 D71 3.10061 0.00000 -0.00001 0.00006 0.00005 3.10066 D72 -0.02849 0.00000 -0.00003 0.00004 0.00001 -0.02848 D73 2.85381 0.00000 -0.00004 0.00020 0.00015 2.85396 D74 -0.28565 0.00000 -0.00002 0.00017 0.00016 -0.28549 D75 -0.30087 0.00000 -0.00003 0.00022 0.00019 -0.30067 D76 2.84286 0.00000 0.00000 0.00020 0.00020 2.84306 D77 3.13296 0.00000 0.00001 0.00001 0.00002 3.13297 D78 -0.02835 0.00000 0.00004 -0.00002 0.00002 -0.02833 D79 -0.01075 0.00000 -0.00002 0.00003 0.00001 -0.01074 D80 3.11112 0.00000 0.00001 0.00001 0.00001 3.11114 D81 -3.13635 -0.00000 -0.00002 0.00000 -0.00002 -3.13637 D82 -0.00361 -0.00000 -0.00001 -0.00001 -0.00002 -0.00363 D83 0.00733 -0.00000 0.00001 -0.00002 -0.00001 0.00731 D84 3.14007 -0.00000 0.00002 -0.00003 -0.00001 3.14006 D85 0.00689 -0.00000 0.00001 -0.00002 -0.00001 0.00688 D86 3.13844 0.00000 0.00002 -0.00002 -0.00000 3.13844 D87 -3.11521 -0.00000 -0.00001 0.00000 -0.00001 -3.11522 D88 0.01635 0.00000 -0.00001 0.00000 -0.00000 0.01634 D89 3.13833 0.00000 0.00001 0.00000 0.00001 3.13835 D90 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D91 0.00673 0.00000 0.00000 -0.00000 0.00000 0.00673 D92 -3.13111 0.00000 -0.00001 0.00001 0.00000 -3.13111 D93 3.14148 -0.00000 -0.00002 0.00001 -0.00001 3.14147 D94 0.00376 -0.00000 -0.00001 0.00001 -0.00000 0.00376 D95 -0.00387 -0.00000 -0.00001 0.00000 -0.00001 -0.00388 D96 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D97 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00010 D98 -3.13279 0.00000 -0.00001 0.00002 0.00001 -3.13278 D99 3.13760 -0.00000 -0.00001 0.00001 0.00000 3.13760 D100 0.00491 -0.00000 -0.00002 0.00002 0.00000 0.00491 D101 -3.10358 0.00000 0.00002 0.00003 0.00005 -3.10352 D102 0.03235 0.00000 0.00002 0.00002 0.00004 0.03239 D103 0.00101 -0.00000 0.00007 -0.00007 0.00000 0.00101 D104 3.13694 -0.00000 0.00007 -0.00008 -0.00001 3.13692 D105 -0.02774 0.00000 0.00004 -0.00003 0.00001 -0.02772 D106 3.10246 -0.00000 -0.00003 -0.00003 -0.00006 3.10240 D107 -3.13149 0.00000 -0.00001 0.00008 0.00006 -3.13142 D108 -0.00129 -0.00000 -0.00008 0.00008 -0.00001 -0.00130 D109 3.13924 -0.00000 -0.00002 0.00001 -0.00001 3.13922 D110 0.00003 0.00000 -0.00002 0.00004 0.00001 0.00004 D111 0.00336 -0.00000 -0.00002 0.00002 -0.00000 0.00336 D112 -3.13585 0.00000 -0.00002 0.00005 0.00003 -3.13582 D113 -3.14005 0.00000 -0.00002 0.00003 0.00001 -3.14004 D114 0.00097 0.00000 -0.00000 0.00001 0.00001 0.00098 D115 -0.00085 -0.00000 -0.00002 -0.00000 -0.00002 -0.00087 D116 3.14017 -0.00000 -0.00000 -0.00001 -0.00002 3.14015 D117 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14112 -0.00000 0.00000 -0.00001 -0.00000 3.14112 D119 -3.14042 0.00000 -0.00001 0.00002 0.00001 -3.14041 D120 0.00011 -0.00000 -0.00002 0.00001 -0.00001 0.00010 D121 3.13087 -0.00000 -0.00003 -0.00004 -0.00007 3.13080 D122 0.00049 -0.00000 0.00004 -0.00004 0.00000 0.00049 D123 -0.00969 -0.00000 -0.00002 -0.00004 -0.00005 -0.00974 D124 -3.14007 0.00000 0.00005 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002616 0.000006 NO RMS Displacement 0.000525 0.000004 NO Predicted change in Energy=-2.393666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995492 7.983886 6.706054 2 9 0 -2.014445 10.796735 2.824275 3 9 0 2.463537 9.476635 0.054111 4 8 0 1.049204 8.394219 4.507183 5 7 0 1.083047 11.159821 5.095714 6 7 0 2.108440 10.875316 5.925047 7 7 0 2.701119 12.489767 4.454617 8 7 0 -0.529362 7.361464 6.476480 9 7 0 3.815010 4.264593 11.912719 10 6 0 3.051015 11.699693 5.502456 11 6 0 1.454383 12.114783 4.224788 12 6 0 -0.144546 10.404029 5.144596 13 6 0 -0.084137 9.167627 4.204743 14 6 0 -1.387650 8.321868 4.372431 15 6 0 -1.376461 7.099646 3.447154 16 6 0 -1.519666 7.874063 5.799910 17 6 0 -2.201427 7.296429 8.061756 18 6 0 -0.888130 7.035651 7.764483 19 6 0 3.016122 4.736750 11.211124 20 6 0 0.111825 6.450687 8.664104 21 6 0 -0.089450 6.418223 10.052416 22 6 0 0.857674 5.853838 10.892060 23 6 0 2.034576 5.316252 10.349392 24 6 0 2.251570 5.350446 8.964537 25 6 0 1.294867 5.914137 8.134086 26 6 0 0.062755 9.644586 2.768784 27 6 0 1.203526 9.323643 2.033253 28 6 0 1.350410 9.800702 0.738653 29 6 0 0.393959 10.599912 0.128409 30 6 0 -0.749545 10.926451 0.851652 31 6 0 -0.894157 10.448290 2.145033 32 1 0 4.024139 11.735770 5.973336 33 1 0 0.793341 12.501516 3.462364 34 1 0 0.850145 7.942069 5.352199 35 1 0 -2.242545 8.956512 4.125216 36 1 0 -2.739550 7.103955 8.979395 37 1 0 -0.984981 6.853430 10.484604 38 1 0 0.698191 5.834055 11.965199 39 1 0 3.163274 4.933487 8.549011 40 1 0 1.453991 5.935808 7.061344 41 1 0 1.972516 8.706264 2.480860 42 1 0 0.543142 10.955952 -0.885230 43 1 0 -1.530044 11.548021 0.425636 44 1 0 -0.974941 11.057073 4.874089 45 1 0 -0.276637 10.078800 6.177698 46 1 0 -0.498179 6.482841 3.650880 47 1 0 -2.273542 6.494598 3.601056 48 1 0 -1.346249 7.412721 2.400278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733707 5.428517 0.000000 4 O 4.622010 4.241487 4.796021 0.000000 5 N 5.414262 3.858203 5.491505 2.827733 0.000000 6 N 5.917809 5.159374 6.045684 3.047649 1.349135 7 N 7.604163 5.268863 5.338526 4.416458 2.190415 8 N 2.553803 5.229260 7.394472 2.727010 4.351309 9 N 9.344808 12.619479 13.023765 8.918826 10.073696 10 C 7.198341 5.800593 5.913678 3.990486 2.080817 11 C 6.559144 3.966290 5.037138 3.753201 1.344751 12 C 4.052547 3.005766 5.794410 2.422947 1.442427 13 C 4.016689 2.878502 4.879946 1.405024 2.474871 14 C 2.853977 2.985738 5.900255 2.441649 3.831640 15 C 3.744806 3.803087 5.648752 2.946766 5.025132 16 C 1.735287 4.200146 7.172751 2.922465 4.250437 17 C 1.714953 6.302247 9.520376 4.940317 5.874604 18 C 2.541731 6.310309 8.754537 4.026037 5.293075 19 C 8.184073 11.505184 12.134693 7.885979 9.076940 20 C 3.979960 7.583717 9.424377 4.683587 5.987705 21 C 4.700481 8.667353 10.762793 5.995890 6.958907 22 C 6.075084 9.887895 11.539696 6.874363 7.861417 23 C 6.759568 10.151732 11.112408 6.676544 7.915418 24 C 6.290263 9.250068 9.821713 5.529759 7.076869 25 C 4.972958 7.936335 8.907479 4.400634 6.065787 26 C 5.254798 2.375982 3.627865 2.357654 2.958300 27 C 6.423533 3.626438 2.351177 2.647258 3.572777 28 C 7.602471 4.082175 1.346353 4.033701 4.571944 29 C 7.848400 3.620337 2.355933 4.946523 5.046034 30 C 6.926543 2.346921 3.614129 4.796937 4.628706 31 C 5.593909 1.355665 4.073104 3.684511 3.622449 32 H 7.993043 6.874800 6.525059 4.708058 3.122813 33 H 6.729470 3.346206 4.853416 4.245823 2.133521 34 H 4.077204 4.769214 5.746970 0.978834 3.236350 35 H 2.858961 2.265149 6.244328 3.361203 4.105606 36 H 2.451094 7.214424 10.600114 6.001676 6.793031 37 H 4.426909 8.676987 11.294630 6.499346 7.201519 38 H 6.776701 10.749097 12.580098 7.893013 8.700673 39 H 7.115605 9.693249 9.658838 5.725586 7.417536 40 H 4.911085 7.321982 7.915678 3.568105 5.593891 41 H 6.561646 4.514849 2.593007 2.248524 3.694396 42 H 8.887221 4.508550 2.599742 5.991385 6.008723 43 H 7.368463 2.559793 4.514128 5.766976 5.365499 44 H 4.108917 2.313024 6.128059 3.364904 2.072436 45 H 3.472750 3.844587 6.735686 2.717773 2.046469 46 H 4.221824 4.646722 5.538169 2.604038 5.144119 47 H 3.518552 4.379373 6.626710 3.933226 5.938435 48 H 4.646067 3.475315 4.927343 3.337751 5.216092 6 7 8 9 10 6 N 0.000000 7 N 2.262716 0.000000 8 N 4.428231 6.389321 0.000000 9 N 9.081093 11.158742 7.616881 0.000000 10 C 1.321601 1.358164 5.708595 9.846617 0.000000 11 C 2.203395 1.322038 5.621334 11.238431 2.086617 12 C 2.430465 3.595022 3.343531 9.958828 3.466759 13 C 3.268492 4.342430 2.936194 9.932572 4.233745 14 C 4.599278 5.839192 2.466994 10.019236 5.691082 15 C 5.704399 6.833377 3.156413 10.327376 6.707253 16 C 4.710237 6.397621 1.304303 8.879948 5.967835 17 C 5.995741 8.001073 2.305023 7.760120 7.316208 18 C 5.206341 7.320198 1.376162 6.856103 6.510524 19 C 8.151594 10.288774 6.471200 1.163353 9.004037 20 C 5.573710 7.803506 2.454859 5.389442 6.796096 21 C 6.459998 8.717010 3.724318 4.831527 7.645821 22 C 7.172927 9.427328 4.867664 3.509028 8.248187 23 C 7.105173 9.308704 5.075049 2.592282 8.079249 24 C 6.307390 8.456439 4.238891 3.509302 7.275854 25 C 5.491361 7.665177 2.858360 4.832203 6.594103 26 C 3.957464 4.230609 4.394344 11.253235 4.541600 27 C 4.286330 4.257949 5.157065 11.402530 4.592843 28 C 5.350522 4.781618 6.511995 12.711511 5.402967 29 C 6.051140 5.254580 7.185963 13.809772 6.095067 30 C 5.823232 5.228039 6.663055 13.695354 6.055753 31 C 4.846282 4.735802 5.331323 12.482871 5.329417 32 H 2.100623 2.150674 6.334199 9.546648 1.081665 33 H 3.230917 2.150424 6.103653 12.181375 3.146743 34 H 3.242746 4.991324 1.871937 8.084224 4.357310 35 H 5.084513 6.085409 3.317773 10.924893 6.119119 36 H 6.859680 8.892775 3.349003 7.721957 8.169489 37 H 6.821611 9.039710 4.065802 5.637508 8.037246 38 H 7.992906 10.233233 5.828027 3.490061 9.039278 39 H 6.580517 8.606684 4.881191 3.490947 7.421297 40 H 5.110598 7.162732 2.511623 5.648292 6.180857 41 H 4.072553 4.329142 4.902332 10.586935 4.387918 42 H 6.988314 5.960152 8.262286 14.807664 6.902544 43 H 6.628319 5.917965 7.425721 14.614069 6.839825 44 H 3.262635 3.967617 4.052619 10.891452 4.125061 45 H 2.527225 4.201047 2.745369 9.134388 3.762515 46 H 5.591076 6.853076 2.959217 9.580303 6.575763 47 H 6.617658 7.836956 3.472994 10.541686 7.685002 48 H 6.028966 6.810131 4.157566 11.271017 6.880230 11 12 13 14 15 11 C 0.000000 12 C 2.515810 0.000000 13 C 3.324631 1.554241 0.000000 14 C 4.741851 2.544984 1.562874 0.000000 15 C 5.811195 3.913805 2.553544 1.532999 0.000000 16 C 5.413842 2.953154 2.505716 1.501884 2.481067 17 C 7.162668 4.732628 4.781302 3.914701 4.691892 18 C 6.619244 4.331593 4.226520 3.661952 4.345330 19 C 10.280237 8.883166 8.850629 8.888982 9.228071 20 C 7.320653 5.299205 5.225520 4.916117 5.463764 21 C 8.294303 6.322688 6.461774 6.129553 6.763891 22 C 9.165588 7.398786 7.522527 7.323812 7.872104 23 C 9.168829 7.597628 7.555048 7.514614 7.902947 24 C 8.298010 6.772889 6.533149 6.569681 6.831093 25 C 7.331853 5.582839 5.284561 5.209905 5.523474 26 C 3.187232 2.502841 1.520212 2.534747 3.001374 27 C 3.557558 3.558791 2.529385 3.631735 3.688036 28 C 4.185561 4.691613 3.804273 4.784168 4.697606 29 C 4.494402 5.048810 4.347012 5.135692 5.138123 30 C 4.200890 4.366728 3.844405 4.425711 4.666271 31 C 3.552214 3.092128 2.557076 3.118735 3.625128 32 H 3.131249 4.454019 5.157636 6.595839 7.552597 33 H 1.080662 2.847629 3.526459 4.801500 5.821381 34 H 4.364367 2.663411 1.921336 2.472229 3.049040 35 H 4.863318 2.745185 2.170166 1.093039 2.158198 36 H 8.081074 5.685967 5.840142 4.953288 5.697695 37 H 8.533324 6.467517 6.753050 6.298977 7.052630 38 H 9.996666 8.253212 8.482300 8.257728 8.857935 39 H 8.555129 7.242828 6.880864 7.045272 7.164524 40 H 6.798954 5.118032 4.579374 4.582408 4.735858 41 H 3.863644 3.802611 2.722948 3.875115 3.838045 42 H 5.318414 6.093958 5.431336 6.189454 6.109461 43 H 4.864317 5.049446 4.694526 5.099562 5.379702 44 H 2.727995 1.090503 2.193528 2.811288 4.225943 45 H 3.309912 1.091110 2.181707 2.753207 4.188179 46 H 5.988375 4.210933 2.772412 2.166521 1.092398 47 H 6.772957 4.711560 3.507566 2.172266 1.092943 48 H 5.769035 4.233591 2.815797 2.172014 1.093104 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227401 1.371541 0.000000 19 C 7.726405 6.610090 5.692755 0.000000 20 C 3.590455 2.535594 1.466769 4.226089 0.000000 21 C 4.716862 3.032230 2.500749 3.716790 1.403201 22 C 5.971854 4.410191 3.771771 2.451241 2.424109 23 C 6.314493 5.205583 4.263836 1.428928 2.797161 24 C 5.532244 4.942776 3.760021 2.451186 2.424726 25 C 4.148648 3.760323 2.481910 3.717138 1.402994 26 C 3.850524 6.217388 5.715569 10.202074 6.705087 27 C 4.868754 7.214302 6.515899 10.419136 7.308480 28 C 6.129078 8.515561 7.875205 11.751206 8.693070 29 C 6.577092 8.977027 8.523927 12.809331 9.494933 30 C 5.864761 8.201867 7.933774 12.641649 9.044823 31 C 4.513983 6.830139 6.574524 11.406401 7.713049 32 H 6.758449 7.926344 7.030627 8.799818 7.104824 33 H 5.676922 7.564125 7.156204 11.192660 8.008439 34 H 2.412690 4.131663 3.108425 7.020863 3.706487 35 H 2.121050 4.272460 4.332253 9.781107 5.694184 36 H 3.491462 1.081057 2.215498 6.611507 2.942194 37 H 4.824307 2.747032 2.727938 4.584429 2.163193 38 H 6.862311 5.077715 4.648254 2.673109 3.409001 39 H 6.175312 5.882255 4.631248 2.673425 3.409763 40 H 3.767053 4.026685 2.681342 4.593328 2.152986 41 H 4.889170 7.110262 6.236258 9.646950 6.839759 42 H 7.644888 10.048548 9.603896 13.824466 10.567555 43 H 6.510061 8.765679 8.638994 13.542074 9.826032 44 H 3.359378 5.080151 4.953155 9.799647 6.063338 45 H 2.559044 3.872477 3.486053 8.044572 4.415464 46 H 2.756314 4.797791 4.168860 8.518006 5.050302 47 H 2.703001 4.532767 4.421112 9.433117 5.596996 48 H 3.435172 5.726882 5.396920 10.189313 6.502846 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.411228 1.403062 0.000000 24 C 2.793564 2.431397 1.402170 0.000000 25 C 2.418764 2.793061 2.410854 1.386606 0.000000 26 C 7.967677 8.999404 8.949200 7.849707 6.649873 27 C 8.626716 9.520379 9.268657 8.057753 6.989509 28 C 10.013019 10.904687 10.627544 9.395852 8.354694 29 C 10.779894 11.772698 11.622271 10.444365 9.319816 30 C 10.267127 11.363290 11.376851 10.291619 9.073961 31 C 8.911549 10.034361 10.110727 9.076852 7.824266 32 H 7.863639 8.295630 8.019878 7.270601 6.783006 33 H 9.011913 9.969762 10.029948 9.139921 8.091359 34 H 5.029610 5.920373 5.767992 4.661489 3.471193 35 H 6.797826 8.064002 8.383653 7.524614 6.151453 36 H 2.940175 4.261584 5.278735 5.290206 4.290306 37 H 1.085435 2.135552 3.391006 3.878766 3.406598 38 H 2.149505 1.085106 2.159832 3.413332 3.878126 39 H 3.878773 3.413607 2.159130 1.085229 2.150531 40 H 3.400212 3.877717 3.395907 2.144976 1.084696 41 H 8.174062 8.951395 8.567953 7.305987 6.341462 42 H 11.858467 12.838810 12.658883 11.461166 10.360166 43 H 11.002955 12.151994 12.248363 11.208183 9.956956 44 H 7.008430 8.163830 8.484879 7.727078 6.498415 45 H 5.333695 6.431343 6.739926 6.042816 4.862252 46 H 6.414896 7.393826 7.255745 6.089202 4.861849 47 H 6.811471 7.960768 8.092492 7.110038 5.798176 48 H 7.818170 8.910541 8.888958 7.764455 6.488282 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409120 1.387497 0.000000 29 C 2.827352 2.431602 1.387779 0.000000 30 C 2.445078 2.789204 2.385349 1.391873 0.000000 31 C 1.396670 2.382772 2.726785 2.397708 1.386501 32 H 5.507701 5.412806 6.188313 6.973632 7.048028 33 H 3.029333 3.508489 3.875994 3.858867 3.417183 34 H 3.192582 3.612344 4.998959 5.878794 5.632093 35 H 2.761841 4.048025 5.009071 5.062250 4.101942 36 H 7.271823 8.289979 9.586973 10.019009 9.199555 37 H 8.271770 9.072864 10.446245 11.099026 10.461295 38 H 9.974867 10.539267 11.924555 12.763837 12.310133 39 H 8.075810 8.097481 9.379657 10.520647 10.510714 40 H 5.840946 6.068102 7.411111 8.422774 8.265735 41 H 2.147215 1.082984 2.149441 3.407605 3.872101 42 H 3.911811 3.408530 2.150181 1.084658 2.165333 43 H 3.413271 3.873589 3.383507 2.165420 1.084904 44 H 2.739388 3.977543 4.907908 4.960278 4.030864 45 H 3.453176 4.465151 5.683998 6.108613 5.413771 46 H 3.330071 3.685468 4.786079 5.491264 5.257807 47 H 4.009163 4.748843 5.679499 6.002370 5.433518 48 H 2.665016 3.207442 3.966790 4.283445 3.885949 31 32 33 34 35 31 C 0.000000 32 H 6.364209 0.000000 33 H 2.966268 4.162861 0.000000 34 H 4.428279 4.985200 4.935916 0.000000 35 H 2.822176 7.100082 4.714131 3.478407 0.000000 36 H 7.829340 8.731414 8.488381 5.171546 5.219391 37 H 9.081835 8.323465 9.185595 5.558273 6.815148 38 H 10.966422 9.044036 10.805661 6.942520 8.936611 39 H 9.374793 7.324360 9.421552 4.962030 8.060868 40 H 7.074349 6.436535 7.516492 2.703866 5.604452 41 H 3.371239 5.058107 4.093623 3.176208 4.531365 42 H 3.392055 7.730807 4.620924 6.934210 6.071439 43 H 2.137776 7.852463 3.940683 6.552802 4.572796 44 H 2.797301 5.163311 2.684437 3.641810 2.565149 45 H 4.096369 4.613458 3.793079 2.552784 3.055652 46 H 4.260183 7.310159 6.158572 2.615685 3.063798 47 H 4.433327 8.529853 6.745968 3.862525 2.517286 48 H 3.079646 7.765086 5.621540 3.717283 2.482347 36 37 38 39 40 36 H 0.000000 37 H 2.325281 0.000000 38 H 4.727127 2.462591 0.000000 39 H 6.303927 4.963942 4.307899 0.000000 40 H 4.757023 4.302246 4.962800 2.477791 0.000000 41 H 8.185469 8.731534 9.991305 7.243908 5.378209 42 H 11.087144 12.183553 13.834428 11.495220 9.443491 43 H 9.714907 11.113915 13.068128 11.479047 9.188799 44 H 5.966115 7.010606 8.964549 8.253980 6.075455 45 H 4.771283 5.427172 7.243157 6.627999 4.576056 46 H 5.814000 6.861057 8.424970 6.308600 3.967553 47 H 5.432772 7.012303 8.900922 7.515205 5.116673 48 H 6.732117 8.111698 9.907554 8.018062 5.634550 41 42 43 44 45 41 H 0.000000 42 H 4.293573 0.000000 43 H 4.956557 2.523294 0.000000 44 H 4.465574 5.956891 4.509756 0.000000 45 H 4.539731 7.164243 6.067607 1.773145 0.000000 46 H 3.523761 6.455181 6.092864 4.758901 4.400546 47 H 4.916840 6.925615 6.014413 4.911534 4.844917 48 H 3.562857 5.188337 4.586251 4.420284 4.745624 46 47 48 46 H 0.000000 47 H 1.776101 0.000000 48 H 1.774233 1.773327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327036 0.0737516 0.0661755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8634314785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8090257884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000357 -0.000114 0.000117 Rot= 1.000000 0.000003 0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3620 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365852 A.U. after 6 cycles NFock= 6 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 -0.000000298 -0.000003417 0.000002345 2 9 0.000003409 -0.000003485 -0.000003078 3 9 0.000010015 0.000000863 -0.000004488 4 8 0.000007454 0.000001225 -0.000005021 5 7 -0.000006293 0.000010568 -0.000000884 6 7 0.000004089 0.000000637 0.000008468 7 7 -0.000000487 0.000004821 0.000000560 8 7 -0.000011827 0.000004459 -0.000010343 9 7 -0.000007237 0.000005412 -0.000005704 10 6 -0.000010041 -0.000002498 -0.000001387 11 6 -0.000007236 -0.000009443 0.000004912 12 6 0.000001336 -0.000012608 -0.000006830 13 6 -0.000007251 0.000008524 -0.000005569 14 6 0.000012010 0.000001749 0.000003900 15 6 0.000000209 0.000001838 0.000003462 16 6 0.000007959 -0.000012471 0.000001304 17 6 -0.000002261 -0.000000183 -0.000006140 18 6 0.000005680 -0.000004930 0.000008144 19 6 0.000011871 -0.000003514 0.000012186 20 6 0.000000568 0.000000017 -0.000003763 21 6 0.000000674 -0.000003811 -0.000006048 22 6 0.000000692 0.000000079 -0.000006302 23 6 -0.000003974 0.000001692 -0.000001027 24 6 -0.000004109 0.000003464 0.000001260 25 6 -0.000001372 0.000004475 0.000004087 26 6 0.000002947 -0.000000395 0.000001748 27 6 0.000007150 -0.000000513 0.000000065 28 6 -0.000015851 0.000005417 0.000011129 29 6 0.000009807 -0.000000021 -0.000006499 30 6 0.000002381 -0.000002493 0.000002013 31 6 -0.000008837 0.000005459 0.000002841 32 1 -0.000002889 0.000004289 0.000001760 33 1 -0.000001254 0.000003887 0.000000122 34 1 -0.000000242 -0.000005464 0.000008556 35 1 -0.000001529 0.000002003 -0.000001757 36 1 -0.000001665 -0.000001748 -0.000001698 37 1 -0.000001518 -0.000002650 0.000001433 38 1 -0.000001297 -0.000001002 0.000000564 39 1 0.000001741 0.000001668 0.000000936 40 1 0.000002667 -0.000000471 -0.000000347 41 1 0.000000250 0.000002990 0.000000005 42 1 0.000000169 0.000001107 0.000001940 43 1 -0.000000970 -0.000000757 -0.000000955 44 1 -0.000001493 0.000003116 -0.000004127 45 1 -0.000000278 -0.000001270 0.000003330 46 1 0.000002525 0.000000512 -0.000000311 47 1 0.000001936 -0.000004676 -0.000002394 48 1 0.000002669 -0.000002450 -0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015851 RMS 0.000005034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013803 RMS 0.000002510 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= -2.24D-08 DEPred=-2.39D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.47D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00319 0.00391 0.00747 0.00819 Eigenvalues --- 0.01007 0.01152 0.01320 0.01605 0.01640 Eigenvalues --- 0.01803 0.01886 0.02045 0.02065 0.02125 Eigenvalues --- 0.02132 0.02159 0.02167 0.02170 0.02178 Eigenvalues --- 0.02189 0.02201 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02240 0.02244 0.02255 0.02324 Eigenvalues --- 0.02373 0.02454 0.02519 0.02559 0.03153 Eigenvalues --- 0.04514 0.04748 0.04856 0.05101 0.05426 Eigenvalues --- 0.05576 0.05631 0.05853 0.06029 0.06760 Eigenvalues --- 0.06825 0.08367 0.08479 0.09399 0.12566 Eigenvalues --- 0.15649 0.15741 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16014 0.16027 0.16189 0.16384 0.16927 Eigenvalues --- 0.18852 0.19795 0.20770 0.22026 0.22353 Eigenvalues --- 0.22561 0.22942 0.23362 0.23493 0.23741 Eigenvalues --- 0.24243 0.24646 0.24775 0.24971 0.24991 Eigenvalues --- 0.25016 0.25098 0.25336 0.25836 0.26106 Eigenvalues --- 0.27215 0.28195 0.29146 0.30136 0.30412 Eigenvalues --- 0.31185 0.33097 0.34101 0.34444 0.34502 Eigenvalues --- 0.34539 0.34602 0.34806 0.34989 0.35282 Eigenvalues --- 0.35360 0.35390 0.35395 0.35433 0.35438 Eigenvalues --- 0.35648 0.35879 0.35912 0.36108 0.36626 Eigenvalues --- 0.39844 0.40994 0.41570 0.42098 0.42335 Eigenvalues --- 0.42953 0.43373 0.44923 0.45381 0.46334 Eigenvalues --- 0.46545 0.46728 0.46915 0.47016 0.47413 Eigenvalues --- 0.47722 0.47850 0.49132 0.49569 0.52343 Eigenvalues --- 0.52986 0.54036 0.54522 0.56069 0.59613 Eigenvalues --- 0.63257 0.66268 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.27998238D-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: 1.27487 -0.19983 0.01548 -0.09053 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022680 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00000 0.00002 -0.00000 0.00001 3.27923 R2 3.24079 -0.00000 -0.00000 -0.00001 -0.00001 3.24078 R3 2.56184 -0.00000 -0.00000 -0.00001 -0.00001 2.56182 R4 2.54424 0.00001 -0.00000 0.00002 0.00002 2.54426 R5 2.65511 0.00001 -0.00001 0.00003 0.00002 2.65513 R6 1.84973 0.00001 -0.00001 0.00003 0.00002 1.84975 R7 2.54950 0.00000 0.00000 0.00001 0.00001 2.54951 R8 2.54121 -0.00001 0.00000 -0.00001 -0.00001 2.54120 R9 2.72579 -0.00001 0.00001 -0.00001 -0.00001 2.72579 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00001 2.49746 R11 2.56656 -0.00000 0.00001 -0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46478 -0.00001 -0.00001 -0.00002 -0.00003 2.46475 R14 2.60057 0.00000 0.00000 0.00000 0.00001 2.60057 R15 2.19842 -0.00001 0.00000 -0.00001 -0.00001 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93709 -0.00001 0.00001 -0.00004 -0.00003 2.93706 R19 2.06075 0.00000 0.00000 0.00001 0.00001 2.06076 R20 2.06190 0.00000 -0.00000 0.00001 0.00001 2.06191 R21 2.95340 -0.00000 0.00002 -0.00002 -0.00000 2.95340 R22 2.87279 -0.00000 -0.00001 -0.00000 -0.00001 2.87277 R23 2.89695 -0.00000 -0.00001 -0.00000 -0.00002 2.89693 R24 2.83815 -0.00000 -0.00001 -0.00000 -0.00001 2.83814 R25 2.06555 0.00000 -0.00000 0.00001 0.00001 2.06555 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00001 2.59184 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77179 -0.00001 0.00000 -0.00002 -0.00001 2.77178 R32 2.70028 0.00001 -0.00000 0.00002 0.00002 2.70030 R33 2.65167 -0.00000 -0.00000 -0.00001 -0.00001 2.65166 R34 2.65127 -0.00000 0.00000 -0.00001 -0.00001 2.65126 R35 2.61887 -0.00000 0.00000 -0.00001 -0.00000 2.61887 R36 2.05117 0.00000 -0.00000 0.00000 0.00000 2.05118 R37 2.65140 -0.00000 -0.00000 -0.00001 -0.00001 2.65139 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64972 -0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62031 -0.00000 0.00000 -0.00001 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63573 R44 2.63932 0.00000 -0.00001 0.00001 0.00001 2.63933 R45 2.62199 -0.00000 -0.00000 -0.00000 -0.00001 2.62198 R46 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R47 2.62252 -0.00000 0.00001 -0.00001 -0.00001 2.62252 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.62011 0.00000 0.00001 0.00000 0.00001 2.62011 R51 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00001 0.00001 0.00002 1.85051 A3 1.91559 0.00000 -0.00001 0.00001 0.00001 1.91559 A4 2.11240 0.00000 -0.00002 0.00001 -0.00000 2.11240 A5 2.25113 -0.00001 0.00002 -0.00003 -0.00002 2.25111 A6 1.78643 -0.00001 0.00001 -0.00003 -0.00002 1.78641 A7 1.78449 -0.00000 0.00000 -0.00001 -0.00001 1.78448 A8 1.96124 0.00000 0.00000 0.00001 0.00001 1.96125 A9 2.01066 0.00000 -0.00001 0.00002 0.00002 2.01068 A10 2.12145 -0.00000 0.00001 -0.00000 0.00000 2.12145 A11 2.15104 -0.00000 -0.00000 -0.00002 -0.00002 2.15102 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14379 0.00000 -0.00002 0.00003 0.00001 2.14380 A14 2.21180 -0.00000 0.00001 -0.00003 -0.00002 2.21179 A15 1.94255 0.00000 0.00000 0.00001 0.00001 1.94256 A16 1.90274 -0.00000 0.00000 -0.00005 -0.00005 1.90269 A17 1.86638 -0.00000 -0.00001 0.00000 -0.00001 1.86638 A18 1.93476 -0.00000 -0.00001 -0.00001 -0.00001 1.93474 A19 1.91786 0.00000 0.00001 0.00001 0.00003 1.91789 A20 1.89777 0.00000 -0.00001 0.00003 0.00003 1.89780 A21 1.91673 0.00000 0.00001 0.00000 0.00002 1.91675 A22 1.93028 0.00000 -0.00002 0.00001 -0.00001 1.93027 A23 1.87349 -0.00000 0.00000 0.00001 0.00001 1.87349 A24 1.91048 -0.00000 0.00000 -0.00003 -0.00003 1.91045 A25 1.90219 -0.00000 -0.00001 -0.00000 -0.00002 1.90217 A26 1.93021 0.00000 0.00002 0.00001 0.00003 1.93024 A27 1.93971 0.00000 -0.00001 0.00002 0.00001 1.93972 A28 1.91415 0.00000 -0.00003 0.00004 0.00001 1.91416 A29 1.89005 -0.00000 0.00001 -0.00002 -0.00001 1.89004 A30 1.91410 -0.00001 0.00003 -0.00005 -0.00002 1.91408 A31 1.90934 0.00000 -0.00000 0.00001 0.00001 1.90935 A32 1.89583 0.00000 -0.00000 0.00000 -0.00000 1.89582 A33 1.92141 -0.00000 0.00002 -0.00003 -0.00001 1.92140 A34 1.92878 0.00000 -0.00001 0.00002 0.00002 1.92880 A35 1.92826 0.00000 -0.00002 0.00003 0.00001 1.92827 A36 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-0.00001 -0.00001 -0.00088 D116 3.14015 0.00000 -0.00000 0.00000 -0.00000 3.14015 D117 0.00060 0.00000 -0.00000 0.00002 0.00001 0.00061 D118 3.14112 0.00000 -0.00000 0.00002 0.00002 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 0.00000 -3.14041 D120 0.00010 0.00000 -0.00000 0.00001 0.00000 0.00011 D121 3.13080 0.00000 -0.00000 -0.00000 -0.00001 3.13079 D122 0.00049 -0.00000 0.00000 -0.00002 -0.00001 0.00048 D123 -0.00974 0.00000 -0.00000 -0.00001 -0.00001 -0.00975 D124 -3.14005 -0.00000 0.00001 -0.00002 -0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001350 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-5.958760D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995536 7.983937 6.706111 2 9 0 -2.014448 10.796667 2.824255 3 9 0 2.463680 9.476734 0.054250 4 8 0 1.049144 8.394086 4.507210 5 7 0 1.083063 11.159766 5.095681 6 7 0 2.108520 10.875224 5.924934 7 7 0 2.701151 12.489581 4.454363 8 7 0 -0.529433 7.361445 6.476494 9 7 0 3.815123 4.264772 11.912689 10 6 0 3.051099 11.699512 5.502191 11 6 0 1.454371 12.114658 4.224677 12 6 0 -0.144517 10.403962 5.144613 13 6 0 -0.084154 9.167574 4.204765 14 6 0 -1.387717 8.321899 4.372478 15 6 0 -1.376657 7.099702 3.447181 16 6 0 -1.519724 7.874050 5.799938 17 6 0 -2.201469 7.296470 8.061798 18 6 0 -0.888180 7.035654 7.764512 19 6 0 3.016209 4.736881 11.211098 20 6 0 0.111790 6.450700 8.664111 21 6 0 -0.089628 6.417883 10.052388 22 6 0 0.857533 5.853537 10.892014 23 6 0 2.034615 5.316335 10.349375 24 6 0 2.251742 5.350871 8.964552 25 6 0 1.295005 5.914522 8.134117 26 6 0 0.062774 9.644553 2.768824 27 6 0 1.203587 9.323655 2.033334 28 6 0 1.350507 9.800754 0.738759 29 6 0 0.394081 10.599966 0.128487 30 6 0 -0.749463 10.926455 0.851690 31 6 0 -0.894129 10.448263 2.145057 32 1 0 4.024273 11.735568 5.972969 33 1 0 0.793275 12.501428 3.462314 34 1 0 0.850074 7.941935 5.352234 35 1 0 -2.242578 8.956620 4.125317 36 1 0 -2.739581 7.104060 8.979457 37 1 0 -0.985307 6.852773 10.484591 38 1 0 0.697928 5.833485 11.965132 39 1 0 3.163582 4.934201 8.549034 40 1 0 1.454248 5.936440 7.061396 41 1 0 1.972573 8.706279 2.480948 42 1 0 0.543296 10.956038 -0.885134 43 1 0 -1.529960 11.548013 0.425651 44 1 0 -0.974899 11.057029 4.874099 45 1 0 -0.276574 10.078759 6.177733 46 1 0 -0.498417 6.482828 3.650872 47 1 0 -2.273777 6.494705 3.601091 48 1 0 -1.346449 7.412787 2.400307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893138 0.000000 3 F 8.733771 5.428515 0.000000 4 O 4.621994 4.241500 4.796029 0.000000 5 N 5.414273 3.858211 5.491333 2.827797 0.000000 6 N 5.917869 5.159384 6.045399 3.047665 1.349143 7 N 7.604173 5.268784 5.338037 4.416446 2.190412 8 N 2.553798 5.229232 7.394484 2.726964 4.351325 9 N 9.344823 12.619397 13.023576 8.918688 10.073564 10 C 7.198383 5.800537 5.913195 3.990445 2.080803 11 C 6.559119 3.966230 5.036845 3.753224 1.344744 12 C 4.052543 3.005814 5.794329 2.422955 1.442424 13 C 4.016699 2.878504 4.879941 1.405034 2.474866 14 C 2.853970 2.985676 5.900339 2.441651 3.831614 15 C 3.744766 3.802941 5.648934 2.946795 5.025126 16 C 1.735295 4.200135 7.172799 2.922442 4.250460 17 C 1.714946 6.302239 9.520399 4.940278 5.874611 18 C 2.541733 6.310296 8.754541 4.025988 5.293086 19 C 8.184092 11.505114 12.134527 7.885848 9.076829 20 C 3.979957 7.583682 9.424329 4.683503 5.987684 21 C 4.700468 8.667444 10.762839 5.995930 6.959138 22 C 6.075075 9.887950 11.539689 6.874361 7.861579 23 C 6.759578 10.151669 11.112274 6.676421 7.915330 24 C 6.290272 9.249882 9.821464 5.529493 7.076527 25 C 4.972969 7.936148 8.907267 4.400356 6.065443 26 C 5.254821 2.375982 3.627868 2.357664 2.958230 27 C 6.423576 3.626440 2.351179 2.647265 3.572646 28 C 7.602514 4.082163 1.346364 4.033703 4.571785 29 C 7.848456 3.620341 2.355929 4.946537 5.045899 30 C 6.926580 2.346922 3.614124 4.796948 4.628611 31 C 5.593928 1.355658 4.073110 3.684524 3.622390 32 H 7.993119 6.874742 6.524494 4.708008 3.122803 33 H 6.729416 3.346138 4.853239 4.245884 2.133523 34 H 4.077189 4.769241 5.746997 0.978844 3.236440 35 H 2.858943 2.265078 6.244436 3.361209 4.105527 36 H 2.451081 7.214408 10.600134 6.001633 6.793017 37 H 4.426902 8.677222 11.294809 6.499517 7.201992 38 H 6.776682 10.749223 12.580153 7.893075 8.700974 39 H 7.115616 9.692966 9.658459 5.725207 7.416999 40 H 4.911116 7.321682 7.915348 3.567632 5.593295 41 H 6.561699 4.514854 2.593000 2.248538 3.694274 42 H 8.887279 4.508549 2.599742 5.991398 6.008578 43 H 7.368496 2.559795 4.514122 5.766989 5.365427 44 H 4.108910 2.313074 6.127977 3.364911 2.072404 45 H 3.472783 3.844660 6.735612 2.717774 2.046466 46 H 4.221779 4.646596 5.538338 2.604068 5.144153 47 H 3.518509 4.379223 6.626921 3.933256 5.938432 48 H 4.646036 3.475140 4.927570 3.337791 5.216074 6 7 8 9 10 6 N 0.000000 7 N 2.262728 0.000000 8 N 4.428280 6.389324 0.000000 9 N 9.080958 11.158631 7.616874 0.000000 10 C 1.321596 1.358166 5.708617 9.846501 0.000000 11 C 2.203402 1.322038 5.621316 11.238300 2.086607 12 C 2.430466 3.595007 3.343498 9.958678 3.466738 13 C 3.268466 4.342345 2.936175 9.932468 4.233656 14 C 4.599268 5.839103 2.466984 10.019212 5.691011 15 C 5.704409 6.833281 3.156427 10.327450 6.707186 16 C 4.710289 6.397616 1.304288 8.879932 5.967850 17 C 5.995805 8.001104 2.305019 7.760151 7.316272 18 C 5.206396 7.320226 1.376165 6.856108 6.510575 19 C 8.151484 10.288687 6.471197 1.163349 9.003947 20 C 5.573727 7.803515 2.454850 5.389454 6.796124 21 C 6.460311 8.717330 3.724346 4.831530 7.646179 22 C 7.173159 9.427585 4.867677 3.509030 8.248476 23 C 7.105096 9.308646 5.075040 2.592286 8.079195 24 C 6.307002 8.456060 4.238841 3.509314 7.275449 25 C 5.490980 7.664805 2.858299 4.832213 6.593710 26 C 3.957354 4.230397 4.394327 11.253107 4.541391 27 C 4.286119 4.257600 5.157063 11.402371 4.592490 28 C 5.350278 4.781186 6.511990 12.711340 5.402553 29 C 6.050939 5.254181 7.185965 13.809621 6.094706 30 C 5.823099 5.227748 6.663042 13.695224 6.055497 31 C 4.846201 4.735600 5.331303 12.482758 5.329239 32 H 2.100621 2.150662 6.334250 9.546560 1.081665 33 H 3.230929 2.150416 6.103627 12.181252 3.146733 34 H 3.242817 4.991367 1.871889 8.084096 4.357337 35 H 5.084459 6.085273 3.317752 10.924850 6.119008 36 H 6.859728 8.892799 3.349004 7.722017 8.169549 37 H 6.822195 9.040311 4.065884 5.637494 8.037895 38 H 7.993303 10.233678 5.828055 3.490060 9.039762 39 H 6.579879 8.606040 4.881117 3.490962 7.420602 40 H 5.109913 7.162056 2.511522 5.648296 6.180134 41 H 4.072326 4.328806 4.902347 10.586771 4.387548 42 H 6.988096 5.959725 8.262288 14.807504 6.902156 43 H 6.628219 5.917717 7.425706 14.613951 6.839613 44 H 3.262634 3.967584 4.052586 10.891319 4.125038 45 H 2.527239 4.201061 2.745358 9.134230 3.762526 46 H 5.591120 6.853022 2.959234 9.580398 6.575731 47 H 6.617682 7.836869 3.473027 10.541820 7.684953 48 H 6.028953 6.809996 4.157577 11.271079 6.880125 11 12 13 14 15 11 C 0.000000 12 C 2.515791 0.000000 13 C 3.324569 1.554225 0.000000 14 C 4.741764 2.544941 1.562872 0.000000 15 C 5.811110 3.913768 2.553544 1.532991 0.000000 16 C 5.413820 2.953151 2.505722 1.501878 2.481038 17 C 7.162653 4.732602 4.781292 3.914688 4.691878 18 C 6.619234 4.331559 4.226504 3.661948 4.345349 19 C 10.280127 8.883031 8.850536 8.888962 9.228142 20 C 7.320623 5.299136 5.225472 4.916098 5.463793 21 C 8.294540 6.322823 6.461851 6.129575 6.763880 22 C 9.165765 7.398858 7.522561 7.323819 7.872107 23 C 9.168741 7.597507 7.554962 7.514591 7.903003 24 C 8.297652 6.772571 6.532932 6.569613 6.831183 25 C 7.331494 5.582511 5.284338 5.209836 5.523567 26 C 3.187078 2.502807 1.520205 2.534767 3.001399 27 C 3.557326 3.558722 2.529378 3.631799 3.688169 28 C 4.185279 4.691536 3.804257 4.784224 4.697729 29 C 4.494138 5.048765 4.347011 5.135743 5.138199 30 C 4.200684 4.366709 3.844400 4.425723 4.666260 31 C 3.552061 3.092122 2.557072 3.118726 3.625082 32 H 3.131235 4.454005 5.157549 6.595782 7.552543 33 H 1.080664 2.847621 3.526429 4.801415 5.821295 34 H 4.364422 2.663437 1.921369 2.472247 3.049084 35 H 4.863179 2.745109 2.170163 1.093045 2.158201 36 H 8.081043 5.685924 5.840125 4.953275 5.697689 37 H 8.533814 6.467862 6.753265 6.299063 7.052607 38 H 9.996999 8.253390 8.482399 8.257755 8.857917 39 H 8.554556 7.242368 6.880546 7.045172 7.164640 40 H 6.798334 5.117506 4.579001 4.582299 4.736006 41 H 3.863440 3.802540 2.722951 3.875201 3.838233 42 H 5.318141 6.093909 5.431332 6.189505 6.109541 43 H 4.864146 5.049447 4.694524 5.099558 5.379649 44 H 2.727944 1.090508 2.193508 2.811224 4.225866 45 H 3.309907 1.091115 2.181716 2.753206 4.188183 46 H 5.988334 4.210915 2.772413 2.166507 1.092396 47 H 6.772873 4.711528 3.507577 2.172275 1.092947 48 H 5.768926 4.233555 2.815800 2.172014 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431950 0.000000 18 C 2.227399 1.371544 0.000000 19 C 7.726394 6.610125 5.692764 0.000000 20 C 3.590438 2.535602 1.466761 4.226105 0.000000 21 C 4.716876 3.032200 2.500740 3.716799 1.403196 22 C 5.971856 4.410179 3.771762 2.451248 2.424106 23 C 6.314476 5.205608 4.263837 1.428937 2.797169 24 C 5.532193 4.942814 3.760013 2.451196 2.424723 25 C 4.148594 3.760365 2.481903 3.717149 1.402989 26 C 3.850537 6.217384 5.715555 10.201961 6.705035 27 C 4.868787 7.214309 6.515891 10.418994 7.308426 28 C 6.129107 8.515567 7.875196 11.751054 8.693014 29 C 6.577129 8.977048 8.523931 12.809199 9.494892 30 C 5.864780 8.201876 7.933769 12.641536 9.044780 31 C 4.513989 6.830136 6.574512 11.406301 7.713004 32 H 6.758488 7.926453 7.030719 8.799762 7.104899 33 H 5.676890 7.564082 7.156178 11.192554 8.008397 34 H 2.412673 4.131619 3.108369 7.020740 3.706396 35 H 2.121045 4.272431 4.332233 9.781070 5.694149 36 H 3.491458 1.081057 2.215504 6.611571 2.942217 37 H 4.824373 2.746970 2.727950 4.584423 2.163200 38 H 6.862324 5.077681 4.648242 2.673113 3.408996 39 H 6.175240 5.882303 4.631237 2.673432 3.409758 40 H 3.766977 4.026755 2.681345 4.593331 2.152986 41 H 4.889217 7.110279 6.236261 9.646804 6.839711 42 H 7.644926 10.048570 9.603901 13.824328 10.567513 43 H 6.510075 8.765688 8.638990 13.541973 9.825994 44 H 3.359371 5.080129 4.953127 9.799529 6.063279 45 H 2.559081 3.872474 3.486032 8.044429 4.415395 46 H 2.756275 4.797777 4.168880 8.518095 5.050341 47 H 2.702983 4.532765 4.421152 9.433245 5.597056 48 H 3.435153 5.726872 5.396937 10.189371 6.502869 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411227 1.403055 0.000000 24 C 2.793548 2.431379 1.402167 0.000000 25 C 2.418748 2.793045 2.410855 1.386604 0.000000 26 C 7.967742 8.999426 8.949099 7.849479 6.649653 27 C 8.626768 9.520383 9.268536 8.057507 6.989284 28 C 10.013066 10.904685 10.627416 9.395603 8.354472 29 C 10.779963 11.772719 11.622163 10.444134 9.319611 30 C 10.267202 11.363320 11.376755 10.291399 9.073756 31 C 8.911625 10.034395 10.110641 9.076641 7.824062 32 H 7.864071 8.295996 8.019864 7.270199 6.782628 33 H 9.012109 9.969906 10.029860 9.139596 8.091032 34 H 5.029634 5.920357 5.767871 4.661236 3.470913 35 H 6.797834 8.063994 8.383612 7.524529 6.151368 36 H 2.940114 4.261562 5.278786 5.290293 4.290395 37 H 1.085436 2.135538 3.390995 3.878751 3.406592 38 H 2.149501 1.085106 2.159825 3.413317 3.878111 39 H 3.878757 3.413591 2.159126 1.085229 2.150527 40 H 3.400201 3.877703 3.395904 2.144968 1.084697 41 H 8.174113 8.951396 8.567831 7.305739 6.341240 42 H 11.858534 12.838827 12.658771 11.460933 10.359963 43 H 11.003039 12.152035 12.248278 11.207974 9.956761 44 H 7.008570 8.163912 8.484774 7.726789 6.498120 45 H 5.333846 6.431419 6.739798 6.042489 4.861910 46 H 6.414883 7.393832 7.255818 6.089326 4.861976 47 H 6.811435 7.960764 8.092598 7.110232 5.798374 48 H 7.818169 8.910549 8.889003 7.764520 6.488347 26 27 28 29 30 26 C 0.000000 27 C 1.394767 0.000000 28 C 2.409112 1.387493 0.000000 29 C 2.827359 2.431607 1.387775 0.000000 30 C 2.445078 2.789203 2.385337 1.391874 0.000000 31 C 1.396674 2.382779 2.726780 2.397719 1.386504 32 H 5.507482 5.412422 6.187850 6.973224 7.047745 33 H 3.029240 3.508358 3.875809 3.858668 3.417007 34 H 3.192609 3.612370 4.998980 5.878826 5.632120 35 H 2.761879 4.048106 5.009152 5.062333 4.101985 36 H 7.271813 8.289982 9.586975 10.019026 9.199558 37 H 8.271975 9.073051 10.446429 11.099237 10.461514 38 H 9.974955 10.539335 11.924619 12.763927 12.310234 39 H 8.075472 8.097112 9.379285 10.520296 10.510382 40 H 5.840589 6.067740 7.410765 8.422450 8.265413 41 H 2.147221 1.082982 2.149433 3.407603 3.872098 42 H 3.911816 3.408536 2.150185 1.084656 2.165331 43 H 3.413272 3.873590 3.383496 2.165418 1.084906 44 H 2.739350 3.977478 4.907828 4.960227 4.030836 45 H 3.453165 4.465097 5.683935 6.108585 5.413773 46 H 3.330083 3.685587 4.786185 5.491319 5.257782 47 H 4.009199 4.748987 5.679643 6.002467 5.433520 48 H 2.665051 3.207611 3.966952 4.283541 3.885933 31 32 33 34 35 31 C 0.000000 32 H 6.364019 0.000000 33 H 2.966140 4.162844 0.000000 34 H 4.428307 4.985229 4.935990 0.000000 35 H 2.822188 7.099986 4.713984 3.478420 0.000000 36 H 7.829330 8.731526 8.488317 5.171499 5.219355 37 H 9.082053 8.324200 9.186023 5.558416 6.815223 38 H 10.966525 9.044621 10.805946 6.942559 8.936624 39 H 9.374476 7.323625 9.421040 4.961684 8.060750 40 H 7.074023 6.435805 7.515939 2.703381 5.604335 41 H 3.371247 5.057695 4.093528 3.176241 4.531459 42 H 3.392062 7.730359 4.620717 6.934240 6.071523 43 H 2.137777 7.852224 3.940526 6.552830 4.572819 44 H 2.797282 5.163298 2.684374 3.641834 2.565035 45 H 4.096386 4.613483 3.793073 2.552803 3.055614 46 H 4.260134 7.310140 6.158537 2.615732 3.063795 47 H 4.433292 8.529823 6.745872 3.862567 2.517302 48 H 3.079588 7.764985 5.621436 3.717335 2.482363 36 37 38 39 40 36 H 0.000000 37 H 2.325092 0.000000 38 H 4.727058 2.462565 0.000000 39 H 6.304038 4.963928 4.307886 0.000000 40 H 4.757152 4.302250 4.962786 2.477776 0.000000 41 H 8.185483 8.731715 9.991367 7.243531 5.377841 42 H 11.087163 12.183762 13.834514 11.494866 9.443174 43 H 9.714912 11.114144 13.068242 11.478728 9.188491 44 H 5.966074 7.010956 8.964737 8.253557 6.074987 45 H 4.771257 5.427552 7.243341 6.627535 4.575523 46 H 5.813997 6.861023 8.424951 6.308762 3.967760 47 H 5.432782 7.012200 8.900867 7.515464 5.116986 48 H 6.732113 8.111700 9.907549 8.018142 5.634647 41 42 43 44 45 41 H 0.000000 42 H 4.293571 0.000000 43 H 4.956555 2.523288 0.000000 44 H 4.465511 5.956835 4.509750 0.000000 45 H 4.539667 7.164209 6.067630 1.773170 0.000000 46 H 3.523954 6.455240 6.092802 4.758848 4.400564 47 H 4.917038 6.925720 6.014366 4.911460 4.844930 48 H 3.563078 5.188438 4.586180 4.420203 4.745628 46 47 48 46 H 0.000000 47 H 1.776097 0.000000 48 H 1.774230 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327064 0.0737536 0.0661755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8798613338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8254545665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000021 -0.000057 0.000089 Rot= 1.000000 0.000003 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 6 cycles NFock= 6 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 -0.000000432 -0.000003634 -0.000001167 2 9 0.000000483 -0.000001375 -0.000001261 3 9 0.000004978 0.000001597 -0.000000476 4 8 0.000005373 0.000002940 -0.000004787 5 7 -0.000005878 0.000001293 0.000002951 6 7 0.000001037 0.000001155 -0.000001106 7 7 -0.000001155 -0.000000047 0.000002325 8 7 -0.000003440 -0.000001490 -0.000001411 9 7 -0.000000711 0.000001630 -0.000000442 10 6 -0.000000715 0.000005863 0.000003512 11 6 -0.000006101 -0.000001603 0.000001825 12 6 -0.000000886 0.000000468 -0.000001744 13 6 -0.000004166 -0.000002516 0.000003735 14 6 0.000006747 0.000002364 -0.000000913 15 6 -0.000001524 -0.000001983 -0.000002063 16 6 -0.000001498 -0.000000255 0.000000322 17 6 0.000001137 -0.000001114 -0.000002816 18 6 0.000000786 -0.000004449 0.000004027 19 6 0.000000446 0.000002677 0.000003341 20 6 -0.000000567 0.000000774 -0.000003412 21 6 -0.000000562 -0.000003101 0.000000529 22 6 -0.000002408 0.000000975 -0.000000810 23 6 0.000002303 -0.000001092 -0.000000246 24 6 -0.000000828 0.000001601 0.000000576 25 6 0.000002465 0.000001544 0.000000166 26 6 0.000002086 -0.000002047 -0.000002112 27 6 0.000002302 -0.000000163 0.000001526 28 6 -0.000004076 0.000004558 0.000002615 29 6 0.000004041 -0.000000052 -0.000001847 30 6 0.000000423 -0.000001219 0.000002617 31 6 -0.000001911 0.000001787 -0.000002228 32 1 -0.000002496 0.000003044 0.000002621 33 1 -0.000001235 0.000001657 0.000000653 34 1 -0.000002831 0.000001287 0.000000624 35 1 0.000000811 -0.000001455 -0.000001498 36 1 -0.000001621 -0.000002463 -0.000002456 37 1 -0.000000646 -0.000002645 0.000000012 38 1 -0.000001420 -0.000000815 0.000000224 39 1 0.000001951 0.000001797 0.000000644 40 1 0.000002284 -0.000000591 0.000001292 41 1 0.000001002 0.000002175 0.000001436 42 1 0.000001093 0.000001061 0.000000938 43 1 -0.000000424 -0.000000782 -0.000000275 44 1 -0.000002595 -0.000001326 -0.000000711 45 1 -0.000002296 -0.000001175 -0.000000383 46 1 0.000004176 -0.000000454 -0.000000352 47 1 0.000003789 -0.000002085 -0.000002044 48 1 0.000002709 -0.000002317 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006747 RMS 0.000002303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006315 RMS 0.000001246 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.51D-09 DEPred=-5.96D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.86D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00321 0.00376 0.00571 0.00813 Eigenvalues --- 0.00991 0.01150 0.01379 0.01601 0.01644 Eigenvalues --- 0.01804 0.01885 0.02043 0.02065 0.02124 Eigenvalues --- 0.02132 0.02157 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02239 0.02245 0.02273 0.02332 Eigenvalues --- 0.02417 0.02477 0.02533 0.02583 0.03196 Eigenvalues --- 0.04511 0.04786 0.04859 0.05114 0.05456 Eigenvalues --- 0.05581 0.05631 0.05924 0.06047 0.06729 Eigenvalues --- 0.06837 0.08311 0.08515 0.09469 0.12545 Eigenvalues --- 0.15326 0.15722 0.15881 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16020 0.16040 0.16175 0.16703 0.16876 Eigenvalues --- 0.18864 0.19552 0.20974 0.22030 0.22207 Eigenvalues --- 0.22487 0.22971 0.23318 0.23490 0.23797 Eigenvalues --- 0.24043 0.24625 0.24901 0.24953 0.25000 Eigenvalues --- 0.25009 0.25147 0.25469 0.25846 0.26024 Eigenvalues --- 0.27261 0.28431 0.29400 0.30145 0.30504 Eigenvalues --- 0.31457 0.33212 0.34436 0.34447 0.34530 Eigenvalues --- 0.34586 0.34744 0.34780 0.35011 0.35291 Eigenvalues --- 0.35360 0.35389 0.35422 0.35428 0.35468 Eigenvalues --- 0.35646 0.35887 0.35915 0.36388 0.36638 Eigenvalues --- 0.40249 0.41062 0.41604 0.42137 0.42330 Eigenvalues --- 0.42993 0.43931 0.45277 0.45450 0.46380 Eigenvalues --- 0.46594 0.46802 0.47002 0.47268 0.47506 Eigenvalues --- 0.47753 0.47882 0.49471 0.50496 0.52331 Eigenvalues --- 0.52624 0.53850 0.54277 0.55974 0.59656 Eigenvalues --- 0.64435 0.66777 1.26026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.53671931D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60489 -0.60489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019882 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 3.27923 -0.00000 0.00001 -0.00001 0.00000 3.27924 R2 3.24078 0.00000 -0.00001 0.00000 -0.00001 3.24077 R3 2.56182 -0.00000 -0.00001 0.00000 -0.00001 2.56182 R4 2.54426 0.00000 0.00001 0.00000 0.00002 2.54427 R5 2.65513 -0.00000 0.00001 -0.00001 0.00000 2.65513 R6 1.84975 0.00000 0.00001 -0.00001 0.00001 1.84975 R7 2.54951 0.00000 0.00001 0.00000 0.00001 2.54952 R8 2.54120 -0.00000 -0.00001 0.00000 -0.00001 2.54119 R9 2.72579 0.00000 -0.00000 0.00001 0.00000 2.72579 R10 2.49746 0.00000 -0.00000 0.00000 -0.00000 2.49745 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.46475 0.00000 -0.00002 0.00001 -0.00001 2.46474 R14 2.60057 0.00000 0.00000 0.00000 0.00001 2.60058 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00002 0.00001 -0.00001 2.93705 R19 2.06076 0.00000 0.00001 -0.00000 0.00000 2.06077 R20 2.06191 -0.00000 0.00001 -0.00000 0.00000 2.06191 R21 2.95340 -0.00000 -0.00000 -0.00001 -0.00001 2.95339 R22 2.87277 0.00000 -0.00001 0.00001 -0.00000 2.87277 R23 2.89693 0.00000 -0.00001 0.00001 0.00000 2.89694 R24 2.83814 0.00000 -0.00001 0.00001 0.00000 2.83814 R25 2.06555 -0.00000 0.00001 -0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00001 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 -0.00001 0.00001 0.00000 2.77178 R32 2.70030 -0.00000 0.00001 -0.00001 0.00000 2.70030 R33 2.65166 0.00000 -0.00001 0.00001 0.00000 2.65166 R34 2.65126 0.00000 -0.00001 0.00001 0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 -0.00001 0.00000 -0.00000 2.65139 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 -0.00000 0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 0.00000 2.63573 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 -0.00001 0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R47 2.62252 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 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1.86638 A18 1.93474 -0.00000 -0.00001 -0.00000 -0.00001 1.93473 A19 1.91789 -0.00000 0.00002 -0.00002 0.00000 1.91789 A20 1.89780 0.00000 0.00002 -0.00001 0.00000 1.89780 A21 1.91675 0.00000 0.00001 -0.00000 0.00000 1.91675 A22 1.93027 0.00000 -0.00000 -0.00000 -0.00001 1.93027 A23 1.87349 -0.00000 0.00001 -0.00001 -0.00001 1.87349 A24 1.91045 -0.00000 -0.00002 0.00000 -0.00002 1.91044 A25 1.90217 0.00000 -0.00001 0.00002 0.00001 1.90218 A26 1.93024 -0.00000 0.00002 -0.00000 0.00001 1.93025 A27 1.93972 -0.00000 0.00001 0.00000 0.00001 1.93973 A28 1.91416 0.00000 0.00001 0.00000 0.00001 1.91417 A29 1.89004 -0.00000 -0.00000 -0.00000 -0.00001 1.89003 A30 1.91408 -0.00000 -0.00001 0.00000 -0.00001 1.91407 A31 1.90935 0.00000 0.00001 0.00000 0.00001 1.90935 A32 1.89582 -0.00000 -0.00000 0.00000 -0.00000 1.89582 A33 1.92140 -0.00000 -0.00000 -0.00000 -0.00001 1.92139 A34 1.92880 0.00000 0.00001 -0.00000 0.00001 1.92881 A35 1.92827 0.00000 0.00000 0.00001 0.00002 1.92829 A36 1.89765 0.00000 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2.08861 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 -0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A59 2.09723 -0.00000 -0.00001 0.00000 -0.00001 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 -0.00000 0.00000 -0.00000 2.09301 A62 2.10193 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A63 2.10716 0.00000 0.00000 0.00000 0.00001 2.10716 A64 2.08252 0.00000 0.00000 0.00001 0.00001 2.08253 A65 2.09348 -0.00000 -0.00001 -0.00001 -0.00002 2.09346 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00001 2.10012 A67 2.13671 0.00000 -0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00001 2.09382 A70 2.08746 -0.00000 0.00001 -0.00000 0.00000 2.08747 A71 2.10188 0.00000 -0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 -0.00000 -0.00000 -0.00001 2.07049 A73 2.07697 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-0.82669 D7 -2.93393 0.00000 -0.00001 0.00007 0.00005 -2.93388 D8 0.00846 0.00000 -0.00001 0.00005 0.00004 0.00851 D9 3.06139 0.00000 -0.00008 0.00005 -0.00003 3.06136 D10 -0.01004 -0.00000 -0.00000 -0.00001 -0.00002 -0.01005 D11 3.13974 -0.00000 0.00002 -0.00002 -0.00000 3.13974 D12 -3.05386 0.00000 0.00008 -0.00002 0.00006 -3.05380 D13 0.09592 0.00000 0.00010 -0.00003 0.00007 0.09600 D14 -1.55467 0.00000 0.00003 0.00008 0.00011 -1.55455 D15 2.58907 0.00000 0.00006 0.00007 0.00013 2.58920 D16 0.54017 0.00000 0.00005 0.00007 0.00013 0.54030 D17 1.47951 -0.00000 -0.00006 0.00009 0.00002 1.47953 D18 -0.65994 -0.00000 -0.00004 0.00007 0.00004 -0.65990 D19 -2.70884 -0.00000 -0.00004 0.00008 0.00004 -2.70880 D20 -0.00448 -0.00000 0.00002 -0.00007 -0.00006 -0.00453 D21 3.12922 0.00000 -0.00001 0.00001 -0.00001 3.12921 D22 -0.00125 0.00000 -0.00002 0.00007 0.00005 -0.00120 D23 -3.13479 -0.00000 0.00001 -0.00001 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00001 -0.00003 -0.00002 0.00667 D25 3.13969 -0.00000 -0.00001 -0.00002 -0.00003 3.13966 D26 -0.00882 0.00000 0.00001 0.00000 0.00001 -0.00881 D27 3.13445 0.00000 -0.00003 0.00010 0.00007 3.13451 D28 0.01494 -0.00000 -0.00000 -0.00001 -0.00001 0.01493 D29 -3.13811 -0.00000 0.00001 -0.00001 -0.00000 -3.13811 D30 0.94432 -0.00000 0.00005 -0.00004 0.00001 0.94433 D31 3.06662 0.00000 0.00004 -0.00005 -0.00001 3.06661 D32 -1.10347 0.00000 0.00005 -0.00004 0.00001 -1.10347 D33 3.06520 -0.00000 0.00002 -0.00002 -0.00000 3.06520 D34 -1.09569 0.00000 0.00001 -0.00002 -0.00002 -1.09571 D35 1.01741 0.00000 0.00001 -0.00002 -0.00001 1.01740 D36 -1.11976 -0.00000 0.00004 -0.00005 -0.00001 -1.11976 D37 1.00254 0.00000 0.00003 -0.00005 -0.00002 1.00251 D38 3.11563 -0.00000 0.00004 -0.00005 -0.00001 3.11562 D39 -1.04043 0.00000 -0.00003 0.00003 0.00000 -1.04043 D40 1.07892 0.00000 -0.00003 0.00003 0.00000 1.07892 D41 -3.13810 0.00000 -0.00004 0.00003 -0.00000 -3.13810 D42 3.12863 0.00000 -0.00002 0.00004 0.00001 3.12864 D43 -1.03520 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0.00001 0.00002 -0.01070 D80 3.11117 0.00000 0.00002 0.00001 0.00003 3.11120 D81 -3.13639 -0.00000 -0.00001 0.00000 -0.00001 -3.13640 D82 -0.00366 -0.00000 -0.00002 -0.00000 -0.00002 -0.00368 D83 0.00730 -0.00000 -0.00001 -0.00001 -0.00002 0.00728 D84 3.14004 -0.00000 -0.00001 -0.00002 -0.00003 3.14000 D85 0.00687 -0.00000 -0.00000 -0.00001 -0.00001 0.00686 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11524 -0.00000 -0.00001 -0.00001 -0.00002 -3.11526 D88 0.01633 -0.00000 -0.00001 -0.00000 -0.00001 0.01632 D89 3.13834 0.00000 -0.00001 0.00001 0.00000 3.13834 D90 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 -0.00001 0.00000 -0.00001 0.00670 D92 -3.13113 -0.00000 -0.00001 -0.00001 -0.00002 -3.13114 D93 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14148 D94 0.00377 -0.00000 0.00001 -0.00001 0.00000 0.00377 D95 -0.00387 0.00000 0.00001 0.00000 0.00001 -0.00386 D96 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D97 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13277 0.00000 0.00000 0.00001 0.00001 -3.13276 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00492 0.00000 0.00000 0.00001 0.00001 0.00493 D101 -3.10351 -0.00000 0.00001 0.00000 0.00001 -3.10349 D102 0.03241 -0.00000 0.00002 -0.00000 0.00001 0.03243 D103 0.00100 -0.00000 -0.00001 -0.00000 -0.00001 0.00100 D104 3.13692 -0.00000 -0.00000 -0.00000 -0.00001 3.13692 D105 -0.02775 0.00000 -0.00002 0.00001 -0.00001 -0.02776 D106 3.10239 0.00000 -0.00001 0.00000 -0.00001 3.10238 D107 -3.13142 0.00000 0.00000 0.00001 0.00001 -3.13141 D108 -0.00128 0.00000 0.00001 0.00001 0.00001 -0.00127 D109 3.13922 0.00000 -0.00000 0.00001 0.00000 3.13923 D110 0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00005 D111 0.00335 0.00000 -0.00001 0.00001 0.00000 0.00335 D112 -3.13582 0.00000 0.00000 -0.00001 -0.00000 -3.13583 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00001 -0.00001 0.00000 0.00099 D115 -0.00088 0.00000 -0.00001 0.00001 0.00001 -0.00087 D116 3.14015 0.00000 -0.00000 0.00001 0.00001 3.14016 D117 0.00061 -0.00000 0.00001 -0.00001 -0.00000 0.00061 D118 3.14113 -0.00000 0.00001 -0.00001 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00001 3.13078 D122 0.00048 -0.00000 -0.00001 -0.00000 -0.00001 0.00047 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00001 -0.00976 D124 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001299 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-2.179867D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995475 7.984174 6.706232 2 9 0 -2.014436 10.796666 2.824174 3 9 0 2.463709 9.476622 0.054252 4 8 0 1.049162 8.394158 4.507237 5 7 0 1.083045 11.159885 5.095612 6 7 0 2.108569 10.875326 5.924784 7 7 0 2.701099 12.489692 4.454186 8 7 0 -0.529427 7.361501 6.476565 9 7 0 3.815073 4.264505 11.912644 10 6 0 3.051107 11.699641 5.502007 11 6 0 1.454300 12.114771 4.224585 12 6 0 -0.144517 10.404048 5.144564 13 6 0 -0.084142 9.167629 4.204766 14 6 0 -1.387692 8.321960 4.372543 15 6 0 -1.376645 7.099707 3.447318 16 6 0 -1.519686 7.874180 5.800029 17 6 0 -2.201431 7.296639 8.061894 18 6 0 -0.888165 7.035715 7.764591 19 6 0 3.016161 4.736665 11.211088 20 6 0 0.111785 6.450678 8.664159 21 6 0 -0.089772 6.417516 10.052409 22 6 0 0.857372 5.853112 10.892013 23 6 0 2.034582 5.316181 10.349387 24 6 0 2.251843 5.351044 8.964594 25 6 0 1.295123 5.914755 8.134180 26 6 0 0.062782 9.644541 2.768803 27 6 0 1.203603 9.323620 2.033336 28 6 0 1.350525 9.800670 0.738744 29 6 0 0.394105 10.599849 0.128425 30 6 0 -0.749444 10.926364 0.851612 31 6 0 -0.894118 10.448229 2.144999 32 1 0 4.024314 11.735701 5.972717 33 1 0 0.793161 12.501560 3.462269 34 1 0 0.850053 7.942018 5.352261 35 1 0 -2.242555 8.956672 4.125361 36 1 0 -2.739551 7.104286 8.979561 37 1 0 -0.985554 6.852173 10.484632 38 1 0 0.697647 5.832797 11.965108 39 1 0 3.163777 4.934576 8.549077 40 1 0 1.454485 5.936903 7.061484 41 1 0 1.972587 8.706265 2.480978 42 1 0 0.543320 10.955877 -0.885209 43 1 0 -1.529945 11.547898 0.425542 44 1 0 -0.974906 11.057093 4.874011 45 1 0 -0.276580 10.078883 6.177696 46 1 0 -0.498387 6.482862 3.651023 47 1 0 -2.273745 6.494695 3.601293 48 1 0 -1.346474 7.412712 2.400419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893151 0.000000 3 F 8.733781 5.428515 0.000000 4 O 4.621986 4.241507 4.796014 0.000000 5 N 5.414200 3.858205 5.491350 2.827822 0.000000 6 N 5.917828 5.159375 6.045300 3.047619 1.349148 7 N 7.604102 5.268733 5.338012 4.416460 2.190414 8 N 2.553794 5.229299 7.394505 2.727008 4.351415 9 N 9.344850 12.619533 13.023587 8.918764 10.073836 10 C 7.198334 5.800507 5.913111 3.990435 2.080808 11 C 6.559032 3.966192 5.036906 3.753265 1.344740 12 C 4.052476 3.005821 5.794329 2.422956 1.442426 13 C 4.016684 2.878512 4.879938 1.405036 2.474876 14 C 2.853974 2.985704 5.900354 2.441642 3.831604 15 C 3.744785 3.802972 5.648978 2.946791 5.025136 16 C 1.735297 4.200168 7.172811 2.922442 4.250443 17 C 1.714943 6.302291 9.520409 4.940292 5.874630 18 C 2.541742 6.310385 8.754565 4.026035 5.293193 19 C 8.184119 11.505253 12.134554 7.885934 9.077100 20 C 3.979968 7.583789 9.424351 4.683566 5.987863 21 C 4.700471 8.667680 10.762971 5.996100 6.959555 22 C 6.075081 9.888176 11.539810 6.874522 7.861999 23 C 6.759603 10.151803 11.112301 6.676504 7.915583 24 C 6.290303 9.249902 9.821378 5.529467 7.076563 25 C 4.973003 7.936146 8.907173 4.400301 6.065415 26 C 5.254817 2.375982 3.627870 2.357659 2.958249 27 C 6.423576 3.626440 2.351181 2.647251 3.572665 28 C 7.602518 4.082155 1.346372 4.033688 4.571794 29 C 7.848474 3.620341 2.355929 4.946531 5.045911 30 C 6.926594 2.346918 3.614124 4.796941 4.628615 31 C 5.593936 1.355654 4.073113 3.684524 3.622395 32 H 7.993087 6.874709 6.524351 4.707980 3.122810 33 H 6.729326 3.346107 4.853407 4.245968 2.133526 34 H 4.077143 4.769228 5.746982 0.978847 3.236483 35 H 2.858939 2.265106 6.244454 3.361198 4.105502 36 H 2.451066 7.214447 10.600143 6.001649 6.793024 37 H 4.426908 8.677571 11.295043 6.499772 7.202571 38 H 6.776676 10.749514 12.580339 7.893286 8.701515 39 H 7.115652 9.692910 9.658277 5.725100 7.416895 40 H 4.911177 7.321578 7.915140 3.567431 5.593046 41 H 6.561694 4.514855 2.593000 2.248522 3.694299 42 H 8.887298 4.508546 2.599746 5.991391 6.008589 43 H 7.368512 2.559788 4.514124 5.766984 5.365428 44 H 4.108839 2.313067 6.127973 3.364907 2.072398 45 H 3.472685 3.844668 6.735613 2.717779 2.046473 46 H 4.221811 4.646610 5.538355 2.604047 5.144152 47 H 3.518535 4.379282 6.626980 3.933243 5.938436 48 H 4.646052 3.475182 4.927649 3.337813 5.216122 6 7 8 9 10 6 N 0.000000 7 N 2.262726 0.000000 8 N 4.428369 6.389418 0.000000 9 N 9.081276 11.158998 7.616891 0.000000 10 C 1.321595 1.358166 5.708717 9.846887 0.000000 11 C 2.203400 1.322040 5.621402 11.238603 2.086608 12 C 2.430482 3.595005 3.343572 9.958878 3.466747 13 C 3.268436 4.342336 2.936230 9.932567 4.233640 14 C 4.599236 5.839082 2.466983 10.019223 5.690989 15 C 5.704372 6.833281 3.156367 10.327345 6.707170 16 C 4.710274 6.397599 1.304283 8.879949 5.967841 17 C 5.995860 8.001135 2.305011 7.760183 7.316325 18 C 5.206526 7.320346 1.376169 6.856121 6.510711 19 C 8.151803 10.289044 6.471218 1.163348 9.004325 20 C 5.573942 7.803724 2.454856 5.389467 6.796355 21 C 6.460810 8.717820 3.724388 4.831537 7.646708 22 C 7.173666 9.428104 4.867713 3.509039 8.249033 23 C 7.105397 9.308969 5.075059 2.592286 8.079541 24 C 6.307033 8.456117 4.238831 3.509310 7.275509 25 C 5.490937 7.664785 2.858277 4.832211 6.593688 26 C 3.957309 4.230380 4.394369 11.253191 4.541357 27 C 4.286038 4.257585 5.157090 11.402419 4.592431 28 C 5.350189 4.781150 6.512015 12.711379 5.402475 29 C 6.050872 5.254135 7.186006 13.809686 6.094635 30 C 5.823051 5.227694 6.663088 13.695313 6.055437 31 C 4.846165 4.735557 5.331356 12.482861 5.329196 32 H 2.100624 2.150660 6.334354 9.547004 1.081666 33 H 3.230931 2.150411 6.103722 12.181538 3.146732 34 H 3.242830 4.991418 1.871903 8.084187 4.357385 35 H 5.084431 6.085234 3.317761 10.924883 6.118978 36 H 6.859786 8.892822 3.349000 7.722075 8.169602 37 H 6.822871 9.040980 4.065965 5.637488 8.038604 38 H 7.993954 10.234355 5.828100 3.490077 9.040482 39 H 6.579732 8.605927 4.881089 3.490955 7.420474 40 H 5.109592 7.161780 2.511476 5.648279 6.179832 41 H 4.072238 4.328811 4.902365 10.586799 4.387496 42 H 6.988026 5.959677 8.262326 14.807562 6.902080 43 H 6.628182 5.917658 7.425754 14.614053 6.839558 44 H 3.262665 3.967570 4.052657 10.891534 4.125049 45 H 2.527296 4.201079 2.745436 9.134454 3.762568 46 H 5.591059 6.853013 2.959164 9.580262 6.575700 47 H 6.617644 7.836867 3.472922 10.541633 7.684935 48 H 6.028945 6.810032 4.157542 11.270990 6.880140 11 12 13 14 15 11 C 0.000000 12 C 2.515780 0.000000 13 C 3.324582 1.554219 0.000000 14 C 4.741754 2.544915 1.562865 0.000000 15 C 5.811133 3.913753 2.553546 1.532993 0.000000 16 C 5.413800 2.953127 2.505725 1.501880 2.481032 17 C 7.162661 4.732621 4.781313 3.914686 4.691840 18 C 6.619335 4.331653 4.226566 3.661959 4.345291 19 C 10.280423 8.883233 8.850642 8.888979 9.228046 20 C 7.320800 5.299280 5.225552 4.916106 5.463707 21 C 8.294963 6.323162 6.462049 6.129631 6.763775 22 C 9.166204 7.399187 7.522748 7.323866 7.871995 23 C 9.169011 7.597700 7.555065 7.514608 7.902910 24 C 8.297696 6.772593 6.532925 6.569588 6.831111 25 C 7.331471 5.582483 5.284303 5.209803 5.523508 26 C 3.187108 2.502811 1.520204 2.534774 3.001419 27 C 3.557379 3.558721 2.529373 3.631807 3.688199 28 C 4.185322 4.691531 3.804250 4.784236 4.697769 29 C 4.494166 5.048772 4.347014 5.135768 5.138249 30 C 4.200684 4.366713 3.844400 4.425746 4.666302 31 C 3.552057 3.092126 2.557076 3.118748 3.625117 32 H 3.131235 4.454019 5.157524 6.595756 7.552513 33 H 1.080664 2.847615 3.526479 4.801434 5.821366 34 H 4.364475 2.663438 1.921351 2.472186 3.049013 35 H 4.863145 2.745075 2.170151 1.093046 2.158208 36 H 8.081036 5.685933 5.840141 4.953268 5.697652 37 H 8.534402 6.468345 6.753562 6.299176 7.052518 38 H 9.997570 8.253811 8.482641 8.257821 8.857793 39 H 8.554457 7.242281 6.880462 7.045117 7.164578 40 H 6.798092 5.117301 4.578843 4.582234 4.735990 41 H 3.863509 3.802538 2.722947 3.875202 3.838255 42 H 5.318169 6.093915 5.431334 6.189530 6.109591 43 H 4.864133 5.049452 4.694524 5.099581 5.379687 44 H 2.727908 1.090510 2.193496 2.811195 4.225844 45 H 3.309899 1.091116 2.181712 2.753167 4.188150 46 H 5.988352 4.210889 2.772401 2.166503 1.092397 47 H 6.772892 4.711511 3.507580 2.172283 1.092948 48 H 5.768993 4.233572 2.815828 2.172028 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431947 0.000000 18 C 2.227408 1.371546 0.000000 19 C 7.726414 6.610155 5.692779 0.000000 20 C 3.590446 2.535614 1.466762 4.226120 0.000000 21 C 4.716913 3.032179 2.500742 3.716802 1.403197 22 C 5.971886 4.410172 3.771766 2.451251 2.424112 23 C 6.314495 5.205636 4.263850 1.428938 2.797182 24 C 5.532190 4.942860 3.760023 2.451200 2.424728 25 C 4.148586 3.760415 2.481913 3.717153 1.402991 26 C 3.850547 6.217404 5.715607 10.202052 6.705101 27 C 4.868794 7.214320 6.515925 10.419052 7.308466 28 C 6.129117 8.515579 7.875229 11.751105 8.693050 29 C 6.577154 8.977078 8.523983 12.809274 9.494950 30 C 5.864803 8.201910 7.933830 12.641633 9.044853 31 C 4.514012 6.830171 6.574580 11.406411 7.713087 32 H 6.758484 7.926527 7.030869 8.800194 7.105154 33 H 5.676885 7.564081 7.156276 11.192833 8.008564 34 H 2.412625 4.131607 3.108395 7.020838 3.706454 35 H 2.121047 4.272434 4.332256 9.781108 5.694173 36 H 3.491451 1.081057 2.215510 6.611623 2.942243 37 H 4.824449 2.746919 2.727966 4.584412 2.163209 38 H 6.862362 5.077654 4.648242 2.673117 3.408999 39 H 6.175222 5.882359 4.631246 2.673437 3.409761 40 H 3.766962 4.026838 2.681372 4.593323 2.152993 41 H 4.889217 7.110282 6.236282 9.646844 6.839736 42 H 7.644950 10.048599 9.603950 13.824397 10.567567 43 H 6.510101 8.765726 8.639057 13.542081 9.826074 44 H 3.359349 5.080155 4.953227 9.799743 6.063429 45 H 2.559035 3.872484 3.486135 8.044655 4.415563 46 H 2.756273 4.797747 4.168814 8.517971 5.050235 47 H 2.702966 4.532693 4.421039 9.433067 5.596902 48 H 3.435157 5.726843 5.396899 10.189294 6.502805 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411227 1.403054 0.000000 24 C 2.793541 2.431371 1.402166 0.000000 25 C 2.418741 2.793039 2.410857 1.386604 0.000000 26 C 7.967928 8.999602 8.949187 7.849454 6.649604 27 C 8.626922 9.520528 9.268591 8.057450 6.989208 28 C 10.013218 10.904828 10.627466 9.395539 8.354393 29 C 10.780144 11.772890 11.622236 10.444090 9.319552 30 C 10.267402 11.363511 11.376848 10.291374 9.073713 31 C 8.911832 10.034594 10.110746 9.076632 7.824031 32 H 7.864648 8.296616 8.020256 7.270270 6.782611 33 H 9.012497 9.970309 10.030114 9.139650 8.091027 34 H 5.029788 5.920509 5.767963 4.661235 3.470872 35 H 6.797918 8.064069 8.383649 7.524516 6.151346 36 H 2.940065 4.261545 5.278834 5.290378 4.290483 37 H 1.085435 2.135523 3.390986 3.878743 3.406592 38 H 2.149498 1.085107 2.159824 3.413312 3.878105 39 H 3.878751 3.413585 2.159125 1.085230 2.150525 40 H 3.400199 3.877695 3.395897 2.144957 1.084696 41 H 8.174245 8.951519 8.567869 7.305667 6.341150 42 H 11.858711 12.838995 12.658838 11.460882 10.359899 43 H 11.003249 12.152237 12.248381 11.207958 9.956727 44 H 7.008919 8.164252 8.484977 7.726822 6.498105 45 H 5.334220 6.431778 6.740015 6.042531 4.861897 46 H 6.414747 7.393686 7.255698 6.089237 4.861905 47 H 6.811211 7.960535 8.092425 7.110125 5.798295 48 H 7.818099 8.910469 8.888930 7.764455 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394767 0.000000 28 C 2.409107 1.387491 0.000000 29 C 2.827363 2.431611 1.387773 0.000000 30 C 2.445077 2.789203 2.385329 1.391875 0.000000 31 C 1.396676 2.382782 2.726776 2.397723 1.386504 32 H 5.507427 5.412326 6.187727 6.973114 7.047660 33 H 3.029340 3.508506 3.875957 3.858791 3.417075 34 H 3.192591 3.612352 4.998960 5.878811 5.632100 35 H 2.761882 4.048114 5.009165 5.062362 4.102011 36 H 7.271827 8.289990 9.586984 10.019050 9.199584 37 H 8.272263 9.073305 10.446685 11.099529 10.461828 38 H 9.975192 10.539541 11.924827 12.764167 12.310494 39 H 8.075364 8.096966 9.379128 10.520160 10.510270 40 H 5.840421 6.067541 7.410569 8.422278 8.265260 41 H 2.147222 1.082981 2.149433 3.407604 3.872096 42 H 3.911819 3.408540 2.150188 1.084655 2.165331 43 H 3.413271 3.873590 3.383490 2.165420 1.084906 44 H 2.739343 3.977470 4.907816 4.960227 4.030833 45 H 3.453168 4.465096 5.683931 6.108593 5.413778 46 H 3.330080 3.685591 4.786198 5.491340 5.257798 47 H 4.009230 4.749026 5.679699 6.002542 5.433592 48 H 2.665102 3.207680 3.967028 4.283621 3.886000 31 32 33 34 35 31 C 0.000000 32 H 6.363960 0.000000 33 H 2.966189 4.162840 0.000000 34 H 4.428291 4.985272 4.936064 0.000000 35 H 2.822208 7.099956 4.713968 3.478366 0.000000 36 H 7.829356 8.731608 8.488293 5.171494 5.219348 37 H 9.082371 8.324963 9.186565 5.558637 6.815372 38 H 10.966789 9.045426 10.806469 6.942750 8.936722 39 H 9.374385 7.323486 9.420969 4.961618 8.060704 40 H 7.073883 6.435487 7.515744 2.703195 5.604277 41 H 3.371249 5.057599 4.093683 3.176228 4.531460 42 H 3.392064 7.730240 4.620836 6.934225 6.071552 43 H 2.137774 7.852147 3.940559 6.552810 4.572847 44 H 2.797275 5.163319 2.684318 3.641826 2.564991 45 H 4.096391 4.613540 3.793053 2.552810 3.055568 46 H 4.260147 7.310089 6.158607 2.615652 3.063797 47 H 4.433350 8.529791 6.745936 3.862479 2.517330 48 H 3.079648 7.764980 5.621560 3.717293 2.482378 36 37 38 39 40 36 H 0.000000 37 H 2.324931 0.000000 38 H 4.726997 2.462540 0.000000 39 H 6.304145 4.963920 4.307884 0.000000 40 H 4.757283 4.302262 4.962778 2.477756 0.000000 41 H 8.185485 8.731938 9.991547 7.243369 5.377623 42 H 11.087185 12.184053 13.834754 11.494721 9.443000 43 H 9.714940 11.114472 13.068516 11.478626 9.188351 44 H 5.966087 7.011457 8.965174 8.253485 6.074811 45 H 4.771257 5.428075 7.243790 6.627473 4.575332 46 H 5.813974 6.860899 8.424789 6.308689 3.967747 47 H 5.432711 7.011960 8.900600 7.515397 5.117006 48 H 6.732080 8.111657 9.907464 8.018075 5.634617 41 42 43 44 45 41 H 0.000000 42 H 4.293574 0.000000 43 H 4.956554 2.523288 0.000000 44 H 4.465504 5.956835 4.509749 0.000000 45 H 4.539666 7.164216 6.067636 1.773175 0.000000 46 H 3.523952 6.455263 6.092818 4.758819 4.400527 47 H 4.917061 6.925799 6.014440 4.911443 4.844886 48 H 3.563136 5.188515 4.586236 4.420208 4.745626 46 47 48 46 H 0.000000 47 H 1.776094 0.000000 48 H 1.774228 1.773326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327079 0.0737518 0.0661746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8722880186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8178815909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000359 0.000002 0.000044 Rot= 1.000000 0.000001 -0.000004 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 5 cycles NFock= 5 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 0.000000053 -0.000003444 -0.000002123 2 9 -0.000001699 -0.000001414 0.000000490 3 9 0.000001015 0.000002828 0.000002319 4 8 0.000001434 0.000001015 0.000001538 5 7 -0.000001640 -0.000004330 0.000000820 6 7 -0.000005194 0.000004749 0.000003707 7 7 -0.000005301 0.000003606 0.000005322 8 7 0.000002171 -0.000002420 -0.000000255 9 7 0.000001149 0.000000270 0.000002137 10 6 0.000001112 0.000000421 -0.000002657 11 6 -0.000002163 0.000002495 -0.000000880 12 6 -0.000000113 0.000004683 0.000000747 13 6 -0.000001002 -0.000003509 0.000001920 14 6 0.000002525 0.000002733 -0.000002664 15 6 0.000000220 -0.000003135 -0.000002456 16 6 -0.000005093 -0.000002174 -0.000000630 17 6 0.000001437 -0.000002699 -0.000000539 18 6 -0.000001001 -0.000001497 -0.000000682 19 6 -0.000002199 0.000004701 -0.000000830 20 6 -0.000000348 0.000000100 -0.000002196 21 6 -0.000000470 -0.000001850 0.000001452 22 6 -0.000002857 0.000000588 0.000000568 23 6 0.000002987 -0.000001596 0.000000510 24 6 0.000000462 0.000000884 0.000000809 25 6 0.000001319 0.000000829 -0.000000651 26 6 0.000001177 0.000000390 -0.000001504 27 6 -0.000000090 0.000000766 0.000001572 28 6 0.000003167 0.000001896 -0.000002453 29 6 0.000000898 0.000000444 0.000001245 30 6 -0.000000349 -0.000000204 0.000000962 31 6 0.000002207 -0.000000713 -0.000003203 32 1 -0.000003188 0.000002613 0.000003033 33 1 -0.000001872 0.000000312 0.000000651 34 1 0.000002210 0.000000654 -0.000001043 35 1 0.000000632 -0.000002366 -0.000001528 36 1 -0.000001421 -0.000002606 -0.000002146 37 1 -0.000000923 -0.000002024 -0.000001026 38 1 -0.000001226 -0.000000710 -0.000000237 39 1 0.000001570 0.000001988 0.000000800 40 1 0.000001575 0.000000504 0.000000653 41 1 0.000001499 0.000001895 0.000001473 42 1 0.000001658 0.000001071 0.000000322 43 1 0.000000069 -0.000000787 -0.000000236 44 1 -0.000001816 -0.000001826 0.000000794 45 1 -0.000002271 -0.000000836 -0.000001024 46 1 0.000003512 -0.000000279 -0.000000536 47 1 0.000003456 -0.000001224 -0.000001484 48 1 0.000002718 -0.000000792 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005322 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002693 RMS 0.000000779 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= -2.16D-09 DEPred=-2.18D-09 R= 9.91D-01 Trust test= 9.91D-01 RLast= 7.48D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00322 0.00347 0.00493 0.00819 Eigenvalues --- 0.00975 0.01148 0.01359 0.01640 0.01646 Eigenvalues --- 0.01804 0.01883 0.02045 0.02065 0.02124 Eigenvalues --- 0.02131 0.02151 0.02168 0.02171 0.02179 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02229 0.02239 0.02245 0.02276 0.02333 Eigenvalues --- 0.02423 0.02480 0.02533 0.03090 0.03219 Eigenvalues --- 0.04555 0.04796 0.04870 0.05155 0.05468 Eigenvalues --- 0.05564 0.05632 0.05982 0.06060 0.06737 Eigenvalues --- 0.06903 0.08458 0.08502 0.09465 0.12499 Eigenvalues --- 0.14850 0.15709 0.15883 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16033 0.16096 0.16133 0.16713 0.17571 Eigenvalues --- 0.18894 0.19492 0.20766 0.22033 0.22436 Eigenvalues --- 0.22488 0.22990 0.23380 0.23484 0.23840 Eigenvalues --- 0.23987 0.24616 0.24858 0.24950 0.24999 Eigenvalues --- 0.25027 0.25140 0.25499 0.25869 0.26418 Eigenvalues --- 0.27474 0.28736 0.29350 0.30141 0.30467 Eigenvalues --- 0.31555 0.33217 0.34439 0.34457 0.34532 Eigenvalues --- 0.34608 0.34719 0.34836 0.35049 0.35294 Eigenvalues --- 0.35361 0.35389 0.35420 0.35426 0.35479 Eigenvalues --- 0.35647 0.35890 0.35918 0.36389 0.36691 Eigenvalues --- 0.40309 0.41206 0.41654 0.41982 0.42343 Eigenvalues --- 0.43142 0.43748 0.45330 0.45624 0.46380 Eigenvalues --- 0.46630 0.46814 0.47003 0.47328 0.47484 Eigenvalues --- 0.47760 0.47837 0.49479 0.50087 0.52354 Eigenvalues --- 0.53240 0.54089 0.54689 0.56116 0.59923 Eigenvalues --- 0.64440 0.66882 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.35729991D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27545 -0.27545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27924 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 -0.00000 0.00000 -0.00000 3.24077 R3 2.56182 0.00000 -0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 0.00000 2.54428 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 0.00000 2.54952 R8 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72579 R10 2.49745 0.00000 -0.00000 0.00000 0.00000 2.49745 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.46474 0.00000 -0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 0.00000 2.60058 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00001 0.00000 2.93705 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95339 0.00000 -0.00000 -0.00000 -0.00000 2.95338 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83814 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64971 0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63573 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63026 R49 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 A1 1.56443 0.00000 -0.00000 0.00000 -0.00000 1.56442 A2 1.85048 0.00000 -0.00001 0.00002 0.00001 1.85049 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00001 2.11242 A5 2.25110 -0.00000 -0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 -0.00000 -0.00000 2.01068 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15102 0.00000 -0.00000 0.00001 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 -0.00000 0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00001 1.94258 A16 1.90268 0.00000 -0.00000 0.00000 0.00000 1.90268 A17 1.86638 0.00000 0.00000 0.00000 0.00001 1.86639 A18 1.93473 0.00000 -0.00000 0.00000 -0.00000 1.93473 A19 1.91789 -0.00000 0.00000 -0.00001 -0.00001 1.91789 A20 1.89780 -0.00000 0.00000 -0.00001 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93027 0.00000 -0.00000 0.00001 0.00001 1.93028 A23 1.87349 -0.00000 -0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 0.00000 -0.00000 0.00001 0.00000 1.91044 A25 1.90218 0.00000 0.00000 -0.00000 0.00000 1.90218 A26 1.93025 -0.00000 0.00000 -0.00002 -0.00001 1.93024 A27 1.93973 -0.00000 0.00000 -0.00000 0.00000 1.93973 A28 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A29 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89003 A30 1.91407 -0.00000 -0.00000 -0.00001 -0.00001 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 -0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 -0.00000 -0.00000 -0.00001 1.92139 A34 1.92881 -0.00000 0.00000 -0.00000 0.00000 1.92881 A35 1.92829 -0.00000 0.00000 -0.00000 0.00000 1.92829 A36 1.89764 0.00000 -0.00000 0.00000 0.00000 1.89764 A37 1.89451 0.00000 -0.00000 0.00000 -0.00000 1.89451 A38 1.89240 0.00000 -0.00000 0.00000 0.00000 1.89240 A39 1.98202 -0.00000 -0.00000 0.00000 0.00000 1.98202 A40 2.15579 0.00000 0.00000 0.00001 0.00001 2.15580 A41 2.14537 -0.00000 0.00000 -0.00001 -0.00001 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A43 2.10817 -0.00000 -0.00001 -0.00000 -0.00001 2.10816 A44 2.24820 0.00000 0.00000 0.00000 0.00001 2.24821 A45 1.99045 0.00000 -0.00001 0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20894 0.00000 0.00000 -0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 -0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A52 2.09791 -0.00000 0.00000 -0.00000 0.00000 2.09791 A53 2.07815 -0.00000 -0.00001 0.00000 -0.00001 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 0.00000 2.08861 A55 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09348 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09346 -0.00000 -0.00000 -0.00000 -0.00000 2.09346 A66 2.10012 0.00000 -0.00000 0.00000 0.00000 2.10012 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 -0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 0.00000 2.13573 A75 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 -0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 -0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 -0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00001 3.14154 A85 3.14204 0.00000 -0.00000 0.00002 0.00002 3.14206 D1 0.00073 0.00000 -0.00000 0.00001 0.00001 0.00074 D2 3.14059 0.00000 -0.00002 0.00003 0.00002 3.14060 D3 0.00747 -0.00000 -0.00000 -0.00001 -0.00001 0.00746 D4 -3.10982 -0.00000 -0.00000 -0.00001 -0.00001 -3.10983 D5 1.28368 0.00000 0.00001 0.00002 0.00003 1.28371 D6 -0.82669 -0.00000 0.00002 -0.00000 0.00002 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-0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13078 0.00000 -0.00000 -0.00000 -0.00000 3.13078 D122 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14008 0.00000 -0.00000 0.00001 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.396513D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995463 7.984230 6.706259 2 9 0 -2.014398 10.796693 2.824195 3 9 0 2.463688 9.476527 0.054235 4 8 0 1.049190 8.394178 4.507260 5 7 0 1.083046 11.159936 5.095583 6 7 0 2.108604 10.875407 5.924725 7 7 0 2.701040 12.489803 4.454125 8 7 0 -0.529431 7.361499 6.476579 9 7 0 3.815031 4.264391 11.912631 10 6 0 3.051123 11.699719 5.501895 11 6 0 1.454247 12.114842 4.224553 12 6 0 -0.144497 10.404075 5.144567 13 6 0 -0.084121 9.167642 4.204786 14 6 0 -1.387673 8.321980 4.372562 15 6 0 -1.376626 7.099718 3.447345 16 6 0 -1.519683 7.874200 5.800047 17 6 0 -2.201424 7.296691 8.061921 18 6 0 -0.888167 7.035725 7.764610 19 6 0 3.016130 4.736589 11.211087 20 6 0 0.111776 6.450668 8.664171 21 6 0 -0.089827 6.417398 10.052414 22 6 0 0.857310 5.852975 10.892012 23 6 0 2.034561 5.316127 10.349392 24 6 0 2.251867 5.351094 8.964609 25 6 0 1.295155 5.914826 8.134199 26 6 0 0.062798 9.644531 2.768813 27 6 0 1.203603 9.323577 2.033338 28 6 0 1.350516 9.800605 0.738735 29 6 0 0.394102 10.599788 0.128415 30 6 0 -0.749433 10.926335 0.851613 31 6 0 -0.894097 10.448224 2.145007 32 1 0 4.024345 11.735798 5.972574 33 1 0 0.793073 12.501627 3.462266 34 1 0 0.850087 7.942025 5.352278 35 1 0 -2.242531 8.956693 4.125369 36 1 0 -2.739547 7.104369 8.979592 37 1 0 -0.985642 6.851983 10.484639 38 1 0 0.697546 5.832578 11.965100 39 1 0 3.163833 4.934692 8.549094 40 1 0 1.454557 5.937047 7.061511 41 1 0 1.972584 8.706220 2.480983 42 1 0 0.543310 10.955797 -0.885227 43 1 0 -1.529929 11.547876 0.425545 44 1 0 -0.974907 11.057098 4.874024 45 1 0 -0.276540 10.078916 6.177704 46 1 0 -0.498356 6.482888 3.651046 47 1 0 -2.273715 6.494698 3.601337 48 1 0 -1.346469 7.412714 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893144 0.000000 3 F 8.733767 5.428514 0.000000 4 O 4.621998 4.241505 4.796011 0.000000 5 N 5.414205 3.858149 5.491378 2.827842 0.000000 6 N 5.917871 5.159325 6.045296 3.047633 1.349149 7 N 7.604106 5.268647 5.338089 4.416511 2.190415 8 N 2.553793 5.229301 7.394498 2.727029 4.351478 9 N 9.344857 12.619544 13.023596 8.918774 10.073948 10 C 7.198371 5.800434 5.913093 3.990443 2.080812 11 C 6.559019 3.966109 5.036987 3.753310 1.344741 12 C 4.052472 3.005795 5.794347 2.422960 1.442425 13 C 4.016683 2.878508 4.879940 1.405038 2.474881 14 C 2.853981 2.985704 5.900331 2.441650 3.831607 15 C 3.744798 3.802984 5.648931 2.946800 5.025142 16 C 1.735296 4.200168 7.172800 2.922462 4.250475 17 C 1.714942 6.302282 9.520398 4.940301 5.874655 18 C 2.541745 6.310386 8.754560 4.026049 5.293250 19 C 8.184125 11.505261 12.134561 7.885944 9.077202 20 C 3.979971 7.583790 9.424347 4.683576 5.987938 21 C 4.700472 8.667719 10.763005 5.996144 6.959703 22 C 6.075083 9.888212 11.539844 6.874561 7.862149 23 C 6.759611 10.151811 11.112306 6.676515 7.915680 24 C 6.290312 9.249879 9.821345 5.529444 7.076592 25 C 4.973013 7.936115 8.907133 4.400270 6.065424 26 C 5.254811 2.375982 3.627869 2.357658 2.958246 27 C 6.423566 3.626439 2.351181 2.647248 3.572688 28 C 7.602505 4.082154 1.346372 4.033685 4.571810 29 C 7.848460 3.620342 2.355929 4.946528 5.045906 30 C 6.926580 2.346918 3.614125 4.796939 4.628589 31 C 5.593927 1.355655 4.073112 3.684523 3.622365 32 H 7.993138 6.874636 6.524315 4.707984 3.122814 33 H 6.729292 3.346017 4.853541 4.246027 2.133528 34 H 4.077168 4.769236 5.746970 0.978846 3.236529 35 H 2.858948 2.265104 6.244426 3.361204 4.105492 36 H 2.451059 7.214431 10.600131 6.001657 6.793038 37 H 4.426909 8.677642 11.295106 6.499843 7.202767 38 H 6.776675 10.749568 12.580394 7.893340 8.701702 39 H 7.115663 9.692864 9.658214 5.725048 7.416878 40 H 4.911195 7.321520 7.915060 3.567353 5.592983 41 H 6.561685 4.514853 2.593002 2.248517 3.694339 42 H 8.887282 4.508547 2.599746 5.991388 6.008584 43 H 7.368495 2.559786 4.514126 5.766981 5.365389 44 H 4.108801 2.313040 6.128010 3.364911 2.072398 45 H 3.472696 3.844656 6.735621 2.717772 2.046476 46 H 4.221835 4.646610 5.538287 2.604041 5.144152 47 H 3.518546 4.379310 6.626932 3.933246 5.938440 48 H 4.646059 3.475199 4.927607 3.337835 5.216130 6 7 8 9 10 6 N 0.000000 7 N 2.262723 0.000000 8 N 4.428468 6.389504 0.000000 9 N 9.081434 11.159198 7.616896 0.000000 10 C 1.321596 1.358165 5.708812 9.847091 0.000000 11 C 2.203399 1.322041 5.621465 11.238747 2.086610 12 C 2.430487 3.595004 3.343605 9.958930 3.466751 13 C 3.268440 4.342355 2.936239 9.932580 4.233635 14 C 4.599256 5.839090 2.466980 10.019222 5.690995 15 C 5.704391 6.833299 3.156347 10.327317 6.707171 16 C 4.710336 6.397640 1.304284 8.879954 5.967894 17 C 5.995929 8.001172 2.305009 7.760190 7.316395 18 C 5.206628 7.320429 1.376170 6.856125 6.510816 19 C 8.151952 10.289225 6.471223 1.163348 9.004515 20 C 5.574066 7.803841 2.454857 5.389471 6.796491 21 C 6.461018 8.718020 3.724403 4.831539 7.646941 22 C 7.173877 9.428320 4.867725 3.509043 8.249279 23 C 7.105544 9.309135 5.075065 2.592285 8.079720 24 C 6.307095 8.456204 4.238826 3.509308 7.275592 25 C 5.490979 7.664841 2.858266 4.832210 6.593743 26 C 3.957292 4.230386 4.394371 11.253203 4.541324 27 C 4.286036 4.257641 5.157087 11.402428 4.592414 28 C 5.350177 4.781194 6.512011 12.711391 5.402443 29 C 6.050843 5.254130 7.186001 13.809698 6.094579 30 C 5.823010 5.227646 6.663085 13.695326 6.055367 31 C 4.846130 4.735512 5.331357 12.482875 5.329137 32 H 2.100624 2.150662 6.334461 9.547252 1.081666 33 H 3.230932 2.150409 6.103770 12.181665 3.146733 34 H 3.242884 4.991492 1.871933 8.084190 4.357432 35 H 5.084440 6.085214 3.317762 10.924890 6.118969 36 H 6.859848 8.892847 3.349000 7.722092 8.169668 37 H 6.823131 9.041224 4.065991 5.637487 8.038890 38 H 7.994207 10.234617 5.828116 3.490083 9.040780 39 H 6.579735 8.605966 4.881077 3.490952 7.420493 40 H 5.109546 7.161759 2.511457 5.648273 6.179791 41 H 4.072252 4.328907 4.902360 10.586806 4.387505 42 H 6.987994 5.959668 8.262320 14.807574 6.902019 43 H 6.628131 5.917582 7.425749 14.614065 6.839475 44 H 3.262671 3.967561 4.052664 10.891573 4.125057 45 H 2.527313 4.201081 2.745476 9.134498 3.762587 46 H 5.591072 6.853035 2.959148 9.580231 6.575695 47 H 6.617664 7.836882 3.472879 10.541571 7.684938 48 H 6.028960 6.810049 4.157531 11.270970 6.880134 11 12 13 14 15 11 C 0.000000 12 C 2.515777 0.000000 13 C 3.324599 1.554221 0.000000 14 C 4.741753 2.544916 1.562863 0.000000 15 C 5.811141 3.913755 2.553545 1.532994 0.000000 16 C 5.413824 2.953144 2.505732 1.501882 2.481027 17 C 7.162674 4.732624 4.781309 3.914687 4.691844 18 C 6.619390 4.331679 4.226571 3.661959 4.345281 19 C 10.280553 8.883278 8.850652 8.888978 9.228022 20 C 7.320882 5.299313 5.225557 4.916103 5.463688 21 C 8.295118 6.323254 6.462092 6.129646 6.763753 22 C 9.166369 7.399274 7.522786 7.323876 7.871970 23 C 9.169130 7.597744 7.555076 7.514608 7.902889 24 C 8.297748 6.772584 6.532901 6.569575 6.831095 25 C 7.331497 5.582460 5.284270 5.209787 5.523495 26 C 3.187122 2.502816 1.520206 2.534762 3.001403 27 C 3.557444 3.558736 2.529375 3.631787 3.688163 28 C 4.185378 4.691546 3.804252 4.784214 4.697729 29 C 4.494179 5.048780 4.347015 5.135748 5.138216 30 C 4.200653 4.366711 3.844400 4.425731 4.666282 31 C 3.552020 3.092121 2.557076 3.118738 3.625108 32 H 3.131239 4.454024 5.157518 6.595766 7.552516 33 H 1.080664 2.847613 3.526508 4.801431 5.821377 34 H 4.364537 2.663463 1.921359 2.472201 3.049017 35 H 4.863117 2.745073 2.170148 1.093046 2.158209 36 H 8.081036 5.685926 5.840133 4.953268 5.697660 37 H 8.534601 6.468481 6.753634 6.299207 7.052500 38 H 9.997775 8.253925 8.482696 8.257838 8.857764 39 H 8.554466 7.242237 6.880413 7.045094 7.164563 40 H 6.798050 5.117224 4.578772 4.582207 4.735990 41 H 3.863602 3.802556 2.722947 3.875182 3.838217 42 H 5.318181 6.093923 5.431335 6.189510 6.109556 43 H 4.864074 5.049443 4.694522 5.099567 5.379673 44 H 2.727897 1.090510 2.193496 2.811177 4.225831 45 H 3.309897 1.091116 2.181709 2.753177 4.188159 46 H 5.988362 4.210882 2.772385 2.166501 1.092398 47 H 6.772896 4.711514 3.507578 2.172284 1.092947 48 H 5.769004 4.233580 2.815839 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431945 0.000000 18 C 2.227411 1.371547 0.000000 19 C 7.726419 6.610162 5.692782 0.000000 20 C 3.590447 2.535617 1.466761 4.226123 0.000000 21 C 4.716925 3.032171 2.500744 3.716801 1.403199 22 C 5.971897 4.410168 3.771768 2.451251 2.424114 23 C 6.314501 5.205644 4.263855 1.428937 2.797187 24 C 5.532188 4.942873 3.760026 2.451200 2.424730 25 C 4.148582 3.760431 2.481916 3.717154 1.402991 26 C 3.850545 6.217398 5.715609 10.202062 6.705103 27 C 4.868787 7.214311 6.515923 10.419060 7.308464 28 C 6.129107 8.515568 7.875225 11.751114 8.693048 29 C 6.577144 8.977066 8.523979 12.809284 9.494948 30 C 5.864795 8.201898 7.933827 12.641643 9.044852 31 C 4.514009 6.830163 6.574581 11.406422 7.713089 32 H 6.758547 7.926616 7.030992 8.800424 7.105315 33 H 5.676896 7.564072 7.156313 11.192946 8.008626 34 H 2.412656 4.131627 3.108416 7.020841 3.706466 35 H 2.121049 4.272439 4.332262 9.781115 5.694177 36 H 3.491448 1.081057 2.215514 6.611639 2.942254 37 H 4.824471 2.746899 2.727970 4.584408 2.163211 38 H 6.862375 5.077643 4.648243 2.673118 3.409001 39 H 6.175216 5.882377 4.631248 2.673438 3.409762 40 H 3.766956 4.026865 2.681379 4.593320 2.152995 41 H 4.889210 7.110273 6.236278 9.646849 6.839733 42 H 7.644938 10.048586 9.603945 13.824406 10.567565 43 H 6.510090 8.765712 8.639053 13.542090 9.826072 44 H 3.359337 5.080127 4.953226 9.799775 6.063439 45 H 2.559063 3.872496 3.486168 8.044693 4.415597 46 H 2.756277 4.797763 4.168811 8.517945 5.050220 47 H 2.702946 4.532684 4.421006 9.433012 5.596856 48 H 3.435155 5.726844 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411228 1.403055 0.000000 24 C 2.793538 2.431370 1.402166 0.000000 25 C 2.418740 2.793039 2.410858 1.386604 0.000000 26 C 7.967968 8.999639 8.949196 7.849427 6.649570 27 C 8.626959 9.520563 9.268598 8.057419 6.989169 28 C 10.013255 10.904864 10.627473 9.395508 8.354354 29 C 10.780182 11.772927 11.622244 10.444060 9.319515 30 C 10.267440 11.363548 11.376857 10.291347 9.073678 31 C 8.911873 10.034632 10.110756 9.076607 7.823998 32 H 7.864915 8.296903 8.020471 7.270378 6.782685 33 H 9.012624 9.970448 10.030215 9.139692 8.091044 34 H 5.029831 5.920544 5.767969 4.661206 3.470837 35 H 6.797942 8.064090 8.383657 7.524507 6.151334 36 H 2.940050 4.261539 5.278852 5.290408 4.290516 37 H 1.085434 2.135519 3.390984 3.878740 3.406591 38 H 2.149497 1.085107 2.159825 3.413310 3.878105 39 H 3.878748 3.413584 2.159124 1.085230 2.150524 40 H 3.400199 3.877694 3.395896 2.144954 1.084695 41 H 8.174277 8.951551 8.567872 7.305633 6.341108 42 H 11.858748 12.839032 12.658846 11.460852 10.359861 43 H 11.003286 12.152273 12.248389 11.207930 9.956692 44 H 7.008987 8.164318 8.485005 7.726800 6.498068 45 H 5.334318 6.431866 6.740054 6.042515 4.861867 46 H 6.414724 7.393660 7.255676 6.089223 4.861897 47 H 6.811148 7.960469 8.092374 7.110092 5.798270 48 H 7.818086 8.910454 8.888917 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409106 1.387492 0.000000 29 C 2.827363 2.431612 1.387772 0.000000 30 C 2.445076 2.789203 2.385329 1.391876 0.000000 31 C 1.396676 2.382782 2.726775 2.397722 1.386502 32 H 5.507389 5.412298 6.187681 6.973046 7.047583 33 H 3.029385 3.508614 3.876065 3.858851 3.417072 34 H 3.192592 3.612343 4.998952 5.878807 5.632101 35 H 2.761866 4.048091 5.009138 5.062335 4.101988 36 H 7.271818 8.289980 9.586971 10.019034 9.199566 37 H 8.272334 9.073371 10.446752 11.099599 10.461899 38 H 9.975248 10.539595 11.924884 12.764226 12.310552 39 H 8.075311 8.096907 9.379069 10.520103 10.510217 40 H 5.840350 6.067462 7.410492 8.422205 8.265192 41 H 2.147220 1.082981 2.149435 3.407606 3.872096 42 H 3.911818 3.408541 2.150187 1.084655 2.165332 43 H 3.413269 3.873590 3.383491 2.165422 1.084906 44 H 2.739360 3.977499 4.907849 4.960254 4.030848 45 H 3.453169 4.465102 5.683938 6.108598 5.413778 46 H 3.330047 3.685534 4.786139 5.491291 5.257764 47 H 4.009219 4.748992 5.679662 6.002516 5.433583 48 H 2.665096 3.207653 3.966991 4.283589 3.885982 31 32 33 34 35 31 C 0.000000 32 H 6.363897 0.000000 33 H 2.966172 4.162842 0.000000 34 H 4.428295 4.985318 4.936129 0.000000 35 H 2.822192 7.099952 4.713932 3.478383 0.000000 36 H 7.829342 8.731697 8.488267 5.171513 5.219350 37 H 9.082444 8.325283 9.186731 5.558707 6.815416 38 H 10.966847 9.045771 10.806643 6.942798 8.936752 39 H 9.374335 7.323522 9.420978 4.961563 8.060683 40 H 7.073818 6.435457 7.515706 2.703109 5.604253 41 H 3.371249 5.057596 4.093810 3.176213 4.531438 42 H 3.392063 7.730164 4.620895 6.934220 6.071524 43 H 2.137771 7.852057 3.940514 6.552811 4.572824 44 H 2.797283 5.163328 2.684302 3.641842 2.564968 45 H 4.096390 4.613561 3.793047 2.552827 3.055583 46 H 4.260124 7.310087 6.158624 2.615639 3.063795 47 H 4.433352 8.529798 6.745942 3.862472 2.517341 48 H 3.079644 7.764974 5.621578 3.717306 2.482372 36 37 38 39 40 36 H 0.000000 37 H 2.324876 0.000000 38 H 4.726978 2.462533 0.000000 39 H 6.304183 4.963918 4.307884 0.000000 40 H 4.757329 4.302264 4.962777 2.477750 0.000000 41 H 8.185476 8.731999 9.991597 7.243305 5.377537 42 H 11.087168 12.184122 13.834813 11.494663 9.442927 43 H 9.714918 11.114541 13.068573 11.478574 9.188286 44 H 5.966046 7.011569 8.965270 8.253433 6.074728 45 H 4.771259 5.428223 7.243907 6.627420 4.575248 46 H 5.813998 6.860879 8.424759 6.308678 3.967755 47 H 5.432709 7.011892 8.900524 7.515375 5.117010 48 H 6.732084 8.111649 9.907447 8.018064 5.634617 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956554 2.523292 0.000000 44 H 4.465532 5.956863 4.509754 0.000000 45 H 4.539670 7.164222 6.067632 1.773171 0.000000 46 H 3.523889 6.455212 6.092791 4.758800 4.400525 47 H 4.917019 6.925770 6.014439 4.911429 4.844894 48 H 3.563110 5.188480 4.586223 4.420204 4.745639 46 47 48 46 H 0.000000 47 H 1.776095 0.000000 48 H 1.774228 1.773327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737511 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8690700295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8146637119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000119 -0.000004 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 1476. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 5 cycles NFock= 5 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 0.000000307 -0.000002761 -0.000002014 2 9 -0.000001837 -0.000001506 -0.000000250 3 9 0.000000647 0.000002954 0.000002330 4 8 0.000000007 0.000000957 0.000002060 5 7 -0.000001024 -0.000001508 0.000001694 6 7 -0.000002697 -0.000002408 -0.000001134 7 7 -0.000002199 -0.000001616 -0.000001163 8 7 0.000002445 -0.000002087 0.000000055 9 7 0.000000875 0.000001331 0.000002065 10 6 -0.000005194 0.000007753 0.000004686 11 6 -0.000001811 0.000004508 0.000001505 12 6 -0.000000695 0.000002500 0.000001461 13 6 0.000000740 -0.000002138 0.000001101 14 6 0.000000984 -0.000000204 -0.000001694 15 6 0.000001792 -0.000002584 -0.000002289 16 6 -0.000002263 -0.000001175 -0.000001046 17 6 0.000000547 -0.000003433 -0.000000565 18 6 -0.000000975 -0.000000579 -0.000001465 19 6 -0.000001260 0.000002482 -0.000000489 20 6 -0.000000169 -0.000000519 -0.000001070 21 6 -0.000000412 -0.000001404 0.000000767 22 6 -0.000002266 0.000000323 0.000000355 23 6 0.000001637 -0.000000162 0.000000344 24 6 0.000000942 0.000000945 0.000000537 25 6 0.000000923 0.000000497 -0.000000175 26 6 0.000001150 0.000000885 -0.000000560 27 6 0.000000153 0.000001269 0.000001002 28 6 0.000003979 0.000001255 -0.000001877 29 6 0.000000281 0.000000704 0.000001398 30 6 -0.000000253 -0.000000021 -0.000000073 31 6 0.000002198 -0.000000662 -0.000001870 32 1 -0.000003278 0.000002566 0.000002629 33 1 -0.000002284 0.000000286 0.000000786 34 1 0.000000675 0.000001560 -0.000001330 35 1 0.000000586 -0.000002236 -0.000001348 36 1 -0.000001139 -0.000003010 -0.000002088 37 1 -0.000001206 -0.000001889 -0.000001108 38 1 -0.000001224 -0.000000674 -0.000000258 39 1 0.000001433 0.000001981 0.000000869 40 1 0.000001392 0.000000682 0.000000319 41 1 0.000001536 0.000001850 0.000001113 42 1 0.000001610 0.000001127 0.000000253 43 1 0.000000284 -0.000000815 -0.000000467 44 1 -0.000001509 -0.000001530 0.000000536 45 1 -0.000001867 -0.000000969 -0.000000456 46 1 0.000002850 -0.000000287 -0.000000692 47 1 0.000002986 -0.000001440 -0.000001500 48 1 0.000002602 -0.000000799 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007753 RMS 0.000001793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002932 RMS 0.000000576 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= -4.23D-10 DEPred=-6.40D-10 R= 6.62D-01 Trust test= 6.62D-01 RLast= 3.02D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00314 0.00351 0.00451 0.00821 Eigenvalues --- 0.00956 0.01142 0.01381 0.01619 0.01649 Eigenvalues --- 0.01805 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02148 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02228 0.02242 0.02245 0.02279 0.02346 Eigenvalues --- 0.02450 0.02482 0.02529 0.03174 0.04476 Eigenvalues --- 0.04774 0.04873 0.05020 0.05451 0.05557 Eigenvalues --- 0.05631 0.05741 0.06033 0.06213 0.06713 Eigenvalues --- 0.07050 0.08411 0.08522 0.09429 0.12451 Eigenvalues --- 0.14801 0.15681 0.15885 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16093 0.16187 0.16750 0.17719 Eigenvalues --- 0.19008 0.19657 0.20530 0.22029 0.22401 Eigenvalues --- 0.22751 0.23053 0.23426 0.23520 0.23830 Eigenvalues --- 0.24105 0.24650 0.24880 0.24962 0.25008 Eigenvalues --- 0.25027 0.25168 0.25506 0.25846 0.26467 Eigenvalues --- 0.27315 0.28698 0.29367 0.30154 0.30495 Eigenvalues --- 0.31547 0.33218 0.34431 0.34468 0.34545 Eigenvalues --- 0.34624 0.34717 0.34860 0.34996 0.35289 Eigenvalues --- 0.35361 0.35391 0.35415 0.35431 0.35454 Eigenvalues --- 0.35652 0.35888 0.35915 0.36428 0.36717 Eigenvalues --- 0.40460 0.41104 0.41672 0.42193 0.42378 Eigenvalues --- 0.43192 0.43569 0.45342 0.45750 0.46366 Eigenvalues --- 0.46631 0.46809 0.47059 0.47180 0.47331 Eigenvalues --- 0.47751 0.47852 0.49229 0.49897 0.52344 Eigenvalues --- 0.53224 0.54122 0.55353 0.56141 0.59864 Eigenvalues --- 0.64420 0.67477 1.26587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.59480324D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96610326D-03 Quartic linear search produced a step of -0.26101. Iteration 1 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 -0.00000 0.00000 0.00000 2.56182 R4 2.54428 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65514 -0.00000 -0.00000 0.00000 -0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 -0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54119 R9 2.72579 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49745 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 -0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 -0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 -0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 -0.00000 0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63573 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 -0.00000 -0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 A1 1.56442 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 -0.00000 0.00001 0.00000 1.85050 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 -0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 -0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 -0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 0.00000 2.01068 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 -0.00000 0.00000 0.00000 2.14382 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.90268 0.00000 -0.00000 0.00000 0.00000 1.90268 A17 1.86639 0.00000 -0.00000 0.00001 0.00001 1.86639 A18 1.93473 0.00000 0.00000 0.00000 0.00000 1.93473 A19 1.91789 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 -0.00000 -0.00000 -0.00000 1.91675 A22 1.93028 0.00000 -0.00000 0.00001 0.00001 1.93029 A23 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A25 1.90218 0.00000 -0.00000 0.00000 0.00000 1.90218 A26 1.93024 -0.00000 0.00000 -0.00001 -0.00001 1.93023 A27 1.93973 -0.00000 -0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 -0.00000 0.00001 0.00001 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00001 -0.00000 1.91405 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 -0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A35 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A36 1.89764 0.00000 -0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89240 0.00000 -0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.15580 0.00000 -0.00000 0.00001 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00001 -0.00000 2.14536 A42 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00001 -0.00001 2.10816 A44 2.24821 0.00000 -0.00000 0.00001 0.00001 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 -0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 -0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10696 0.00000 -0.00000 0.00000 0.00000 2.10697 A52 2.09791 -0.00000 -0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 -0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09248 -0.00000 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2.06327 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 -0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 -0.00000 0.00000 0.00000 2.11930 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 -0.00000 0.00000 -0.00000 2.05437 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 -0.00001 0.00001 0.00001 3.14207 D1 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 -0.00000 0.00001 0.00001 3.14061 D3 0.00746 0.00000 0.00000 -0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00001 -0.00000 -3.10984 D5 1.28371 0.00000 -0.00001 0.00002 0.00001 1.28372 D6 -0.82667 -0.00000 -0.00000 0.00001 0.00000 -0.82666 D7 -2.93385 0.00000 -0.00001 0.00002 0.00001 -2.93384 D8 0.00847 0.00000 0.00001 0.00001 0.00002 0.00849 D9 3.06133 0.00000 0.00001 0.00002 0.00003 3.06135 D10 -0.01005 0.00000 -0.00000 0.00001 0.00001 -0.01005 D11 3.13976 -0.00000 -0.00000 -0.00001 -0.00001 3.13974 D12 -3.05382 0.00000 0.00000 -0.00000 0.00000 -3.05381 D13 0.09599 -0.00000 0.00000 -0.00002 -0.00002 0.09598 D14 -1.55454 -0.00000 -0.00000 0.00000 -0.00000 -1.55454 D15 2.58921 -0.00000 -0.00000 -0.00000 -0.00000 2.58920 D16 0.54031 -0.00000 -0.00000 -0.00000 -0.00001 0.54031 D17 1.47957 -0.00000 -0.00001 0.00001 0.00000 1.47957 D18 -0.65987 -0.00000 -0.00001 0.00001 0.00000 -0.65987 D19 -2.70877 -0.00000 -0.00001 0.00001 0.00000 -2.70877 D20 -0.00446 -0.00000 -0.00002 -0.00003 -0.00004 -0.00451 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00127 0.00000 0.00002 0.00003 0.00005 -0.00123 D23 -3.13479 -0.00000 -0.00000 0.00000 0.00000 -3.13479 D24 0.00671 -0.00000 -0.00001 -0.00002 -0.00003 0.00667 D25 3.13968 -0.00000 -0.00001 -0.00000 -0.00001 3.13967 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 -0.00001 -0.00001 3.13449 D28 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D29 -3.13811 0.00000 -0.00000 0.00000 0.00000 -3.13811 D30 0.94435 0.00000 -0.00001 0.00004 0.00004 0.94439 D31 3.06665 0.00000 -0.00001 0.00006 0.00005 3.06669 D32 -1.10344 -0.00000 -0.00001 0.00005 0.00004 -1.10340 D33 3.06522 -0.00000 -0.00001 0.00004 0.00004 3.06526 D34 -1.09567 0.00000 -0.00001 0.00006 0.00005 -1.09562 D35 1.01743 -0.00000 -0.00001 0.00005 0.00004 1.01747 D36 -1.11975 -0.00000 -0.00000 0.00004 0.00004 -1.11972 D37 1.00254 0.00000 -0.00001 0.00005 0.00004 1.00259 D38 3.11564 -0.00000 -0.00000 0.00004 0.00004 3.11568 D39 -1.04043 -0.00000 -0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13810 -0.00000 -0.00000 0.00000 0.00000 -3.13809 D42 3.12863 0.00000 0.00000 -0.00001 -0.00000 3.12863 D43 -1.03521 0.00000 0.00000 -0.00001 -0.00000 -1.03521 D44 1.03096 0.00000 0.00000 -0.00000 -0.00000 1.03096 D45 1.03262 0.00000 0.00000 -0.00000 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2.33845 D64 -0.80501 -0.00000 0.00000 -0.00001 -0.00001 -0.80502 D65 -1.81001 0.00000 0.00001 -0.00002 -0.00002 -1.81003 D66 1.32970 0.00000 0.00000 -0.00001 -0.00001 1.32969 D67 0.27589 -0.00000 0.00001 -0.00003 -0.00002 0.27587 D68 -2.86759 -0.00000 0.00001 -0.00001 -0.00001 -2.86760 D69 -0.01405 -0.00000 -0.00000 0.00000 -0.00000 -0.01406 D70 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D71 3.10075 -0.00000 -0.00000 0.00001 0.00000 3.10075 D72 -0.02844 0.00000 -0.00000 0.00001 0.00000 -0.02843 D73 2.85474 0.00000 -0.00003 0.00009 0.00006 2.85480 D74 -0.28473 0.00000 -0.00003 0.00009 0.00006 -0.28466 D75 -0.29986 0.00000 -0.00003 0.00009 0.00006 -0.29980 D76 2.84386 0.00000 -0.00003 0.00009 0.00006 2.84392 D77 3.13301 -0.00000 0.00000 -0.00000 -0.00000 3.13301 D78 -0.02827 -0.00000 -0.00000 0.00000 -0.00000 -0.02827 D79 -0.01070 -0.00000 -0.00000 0.00000 0.00000 -0.01070 D80 3.11120 -0.00000 -0.00000 0.00000 0.00000 3.11120 D81 -3.13640 0.00000 -0.00000 0.00000 0.00000 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0.00494 0.00000 -0.00000 0.00000 0.00000 0.00494 D101 -3.10350 -0.00000 0.00000 -0.00001 -0.00001 -3.10351 D102 0.03242 -0.00000 0.00000 -0.00001 -0.00001 0.03241 D103 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D104 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D105 -0.02775 -0.00000 -0.00000 0.00001 0.00001 -0.02774 D106 3.10238 0.00000 -0.00000 0.00001 0.00001 3.10239 D107 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 -0.00000 -0.00000 3.13922 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 -0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13078 0.00000 0.00000 0.00000 0.00000 3.13078 D122 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.085113D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984266 6.706278 2 9 0 -2.014372 10.796706 2.824219 3 9 0 2.463675 9.476478 0.054226 4 8 0 1.049213 8.394187 4.507282 5 7 0 1.083055 11.159970 5.095548 6 7 0 2.108648 10.875472 5.924656 7 7 0 2.700995 12.489865 4.454016 8 7 0 -0.529432 7.361490 6.476592 9 7 0 3.814990 4.264307 11.912635 10 6 0 3.051122 11.699824 5.501803 11 6 0 1.454201 12.114879 4.224496 12 6 0 -0.144471 10.404087 5.144582 13 6 0 -0.084100 9.167648 4.204805 14 6 0 -1.387655 8.321992 4.372578 15 6 0 -1.376613 7.099730 3.447360 16 6 0 -1.519678 7.874207 5.800062 17 6 0 -2.201422 7.296712 8.061938 18 6 0 -0.888170 7.035725 7.764625 19 6 0 3.016098 4.736527 11.211094 20 6 0 0.111766 6.450653 8.664184 21 6 0 -0.089866 6.417321 10.052421 22 6 0 0.857263 5.852883 10.892017 23 6 0 2.034539 5.316081 10.349401 24 6 0 2.251874 5.351111 8.964624 25 6 0 1.295169 5.914857 8.134217 26 6 0 0.062816 9.644531 2.768828 27 6 0 1.203610 9.323559 2.033344 28 6 0 1.350514 9.800572 0.738734 29 6 0 0.394100 10.599758 0.128417 30 6 0 -0.749425 10.926322 0.851623 31 6 0 -0.894079 10.448224 2.145023 32 1 0 4.024357 11.735932 5.972453 33 1 0 0.792996 12.501634 3.462221 34 1 0 0.850112 7.942030 5.352296 35 1 0 -2.242509 8.956710 4.125381 36 1 0 -2.739550 7.104407 8.979610 37 1 0 -0.985699 6.851868 10.484646 38 1 0 0.697476 5.832438 11.965100 39 1 0 3.163858 4.934747 8.549112 40 1 0 1.454594 5.937124 7.061533 41 1 0 1.972590 8.706201 2.480989 42 1 0 0.543302 10.955755 -0.885230 43 1 0 -1.529921 11.547865 0.425559 44 1 0 -0.974903 11.057091 4.874065 45 1 0 -0.276473 10.078929 6.177723 46 1 0 -0.498335 6.482907 3.651052 47 1 0 -2.273696 6.494705 3.601364 48 1 0 -1.346470 7.412727 2.400457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733759 5.428514 0.000000 4 O 4.622005 4.241503 4.796014 0.000000 5 N 5.414219 3.858102 5.491373 2.827854 0.000000 6 N 5.917925 5.159284 6.045260 3.047643 1.349148 7 N 7.604118 5.268560 5.338069 4.416537 2.190414 8 N 2.553793 5.229301 7.394500 2.727043 4.351534 9 N 9.344857 12.619549 13.023618 8.918784 10.074042 10 C 7.198416 5.800372 5.913075 3.990482 2.080811 11 C 6.559011 3.966026 5.036998 3.753336 1.344742 12 C 4.052471 3.005789 5.794359 2.422959 1.442423 13 C 4.016681 2.878507 4.879942 1.405038 2.474878 14 C 2.853984 2.985699 5.900317 2.441655 3.831607 15 C 3.744808 3.802982 5.648902 2.946809 5.025141 16 C 1.735295 4.200163 7.172796 2.922475 4.250506 17 C 1.714943 6.302274 9.520397 4.940310 5.874694 18 C 2.541744 6.310382 8.754563 4.026060 5.293307 19 C 8.184125 11.505263 12.134579 7.885951 9.077290 20 C 3.979970 7.583787 9.424354 4.683585 5.988007 21 C 4.700470 8.667736 10.763034 5.996172 6.959818 22 C 6.075081 9.888228 11.539874 6.874585 7.862265 23 C 6.759612 10.151813 11.112321 6.676523 7.915765 24 C 6.290314 9.249862 9.821339 5.529431 7.076633 25 C 4.973015 7.936094 8.907120 4.400253 6.065453 26 C 5.254807 2.375982 3.627868 2.357659 2.958221 27 C 6.423561 3.626439 2.351181 2.647251 3.572678 28 C 7.602497 4.082155 1.346371 4.033689 4.571797 29 C 7.848446 3.620342 2.355929 4.946531 5.045878 30 C 6.926566 2.346918 3.614125 4.796941 4.628549 31 C 5.593917 1.355656 4.073111 3.684524 3.622325 32 H 7.993198 6.874575 6.524283 4.708021 3.122812 33 H 6.729254 3.345915 4.853572 4.246047 2.133530 34 H 4.077182 4.769237 5.746969 0.978844 3.236560 35 H 2.858951 2.265095 6.244407 3.361207 4.105478 36 H 2.451056 7.214416 10.600130 6.001665 6.793074 37 H 4.426906 8.677676 11.295150 6.499885 7.202907 38 H 6.776672 10.749595 12.580437 7.893373 8.701840 39 H 7.115665 9.692834 9.658191 5.725019 7.416890 40 H 4.911202 7.321482 7.915025 3.567309 5.592965 41 H 6.561683 4.514852 2.593004 2.248519 3.694343 42 H 8.887267 4.508548 2.599745 5.991391 6.008556 43 H 7.368477 2.559786 4.514127 5.766981 5.365343 44 H 4.108756 2.313043 6.128050 3.364912 2.072397 45 H 3.472726 3.844671 6.735620 2.717751 2.046478 46 H 4.221856 4.646600 5.538242 2.604040 5.144150 47 H 3.518552 4.379317 6.626903 3.933248 5.938439 48 H 4.646062 3.475195 4.927582 3.337854 5.216122 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428563 6.389577 0.000000 9 N 9.081575 11.159381 7.616896 0.000000 10 C 1.321597 1.358164 5.708916 9.847293 0.000000 11 C 2.203400 1.322040 5.621516 11.238874 2.086610 12 C 2.430486 3.595000 3.343627 9.958954 3.466750 13 C 3.268439 4.342348 2.936246 9.932588 4.233643 14 C 4.599276 5.839080 2.466979 10.019221 5.691014 15 C 5.704408 6.833286 3.156340 10.327306 6.707193 16 C 4.710400 6.397673 1.304284 8.879955 5.967958 17 C 5.996016 8.001227 2.305010 7.760191 7.316482 18 C 5.206733 7.320511 1.376170 6.856126 6.510930 19 C 8.152089 10.289395 6.471223 1.163348 9.004707 20 C 5.574188 7.803954 2.454856 5.389472 6.796636 21 C 6.461194 8.718190 3.724410 4.831538 7.647141 22 C 7.174054 9.428506 4.867730 3.509043 8.249493 23 C 7.105680 9.309291 5.075066 2.592284 8.079902 24 C 6.307178 8.456305 4.238819 3.509308 7.275719 25 C 5.491048 7.664917 2.858257 4.832211 6.593847 26 C 3.957258 4.230340 4.394376 11.253214 4.541295 27 C 4.286004 4.257618 5.157092 11.402444 4.592401 28 C 5.350137 4.781153 6.512014 12.711410 5.402412 29 C 6.050791 5.254054 7.186001 13.809715 6.094521 30 C 5.822957 5.227552 6.663084 13.695339 6.055298 31 C 4.846084 4.735431 5.331359 12.482885 5.329079 32 H 2.100623 2.150663 6.334579 9.547501 1.081666 33 H 3.230933 2.150409 6.103796 12.181769 3.146733 34 H 3.242930 4.991541 1.871953 8.084194 4.357501 35 H 5.084447 6.085180 3.317763 10.924892 6.118966 36 H 6.859935 8.892901 3.349003 7.722098 8.169755 37 H 6.823334 9.041417 4.066004 5.637485 8.039112 38 H 7.994409 10.234833 5.828124 3.490083 9.041022 39 H 6.579777 8.606036 4.881066 3.490953 7.420584 40 H 5.109556 7.161778 2.511440 5.648272 6.179836 41 H 4.072234 4.328917 4.902366 10.586822 4.387520 42 H 6.987940 5.959588 8.262319 14.807592 6.901956 43 H 6.628074 5.917473 7.425747 14.614076 6.839393 44 H 3.262669 3.967557 4.052653 10.891577 4.125050 45 H 2.527316 4.201083 2.745502 9.134501 3.762587 46 H 5.591088 6.853029 2.959147 9.580225 6.575724 47 H 6.617684 7.836869 3.472853 10.541537 7.684961 48 H 6.028965 6.810022 4.157529 11.270969 6.880142 11 12 13 14 15 11 C 0.000000 12 C 2.515774 0.000000 13 C 3.324595 1.554222 0.000000 14 C 4.741737 2.544920 1.562862 0.000000 15 C 5.811125 3.913759 2.553546 1.532995 0.000000 16 C 5.413840 2.953158 2.505737 1.501883 2.481026 17 C 7.162700 4.732631 4.781311 3.914690 4.691849 18 C 6.619443 4.331694 4.226576 3.661960 4.345279 19 C 10.280669 8.883299 8.850658 8.888977 9.228012 20 C 7.320957 5.299329 5.225560 4.916101 5.463682 21 C 8.295241 6.323304 6.462116 6.129653 6.763745 22 C 9.166502 7.399320 7.522808 7.323882 7.871960 23 C 9.169237 7.597765 7.555081 7.514607 7.902881 24 C 8.297810 6.772574 6.532886 6.569566 6.831090 25 C 7.331540 5.582442 5.284251 5.209776 5.523492 26 C 3.187090 2.502819 1.520208 2.534756 3.001395 27 C 3.557445 3.558745 2.529377 3.631778 3.688144 28 C 4.185368 4.691557 3.804255 4.784202 4.697703 29 C 4.494137 5.048787 4.347016 5.135734 5.138190 30 C 4.200584 4.366714 3.844401 4.425719 4.666263 31 C 3.551953 3.092121 2.557077 3.118731 3.625097 32 H 3.131239 4.454021 5.157526 6.595791 7.552545 33 H 1.080664 2.847611 3.526498 4.801395 5.821339 34 H 4.364577 2.663469 1.921361 2.472210 3.049025 35 H 4.863077 2.745074 2.170146 1.093045 2.158208 36 H 8.081058 5.685927 5.840132 4.953270 5.697668 37 H 8.534745 6.468555 6.753674 6.299223 7.052492 38 H 9.997933 8.253988 8.482728 8.257847 8.857752 39 H 8.554504 7.242206 6.880384 7.045079 7.164559 40 H 6.798047 5.117174 4.578729 4.582189 4.735994 41 H 3.863630 3.802563 2.722948 3.875173 3.838200 42 H 5.318140 6.093932 5.431337 6.189495 6.109528 43 H 4.863992 5.049443 4.694522 5.099554 5.379655 44 H 2.727894 1.090510 2.193498 2.811159 4.225821 45 H 3.309898 1.091116 2.181707 2.753198 4.188176 46 H 5.988351 4.210879 2.772376 2.166500 1.092398 47 H 6.772877 4.711516 3.507577 2.172284 1.092946 48 H 5.768978 4.233586 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371547 0.000000 19 C 7.726420 6.610162 5.692783 0.000000 20 C 3.590446 2.535617 1.466761 4.226124 0.000000 21 C 4.716931 3.032165 2.500745 3.716800 1.403200 22 C 5.971901 4.410164 3.771768 2.451251 2.424116 23 C 6.314503 5.205646 4.263856 1.428936 2.797189 24 C 5.532184 4.942879 3.760026 2.451200 2.424731 25 C 4.148577 3.760438 2.481917 3.717154 1.402991 26 C 3.850547 6.217399 5.715613 10.202070 6.705108 27 C 4.868787 7.214312 6.515927 10.419073 7.308471 28 C 6.129104 8.515567 7.875228 11.751130 8.693055 29 C 6.577137 8.977060 8.523979 12.809296 9.494951 30 C 5.864788 8.201890 7.933825 12.641652 9.044853 31 C 4.514006 6.830158 6.574581 11.406429 7.713090 32 H 6.758621 7.926723 7.031127 8.800660 7.105488 33 H 5.676887 7.564070 7.156337 11.193038 8.008674 34 H 2.412675 4.131641 3.108432 7.020845 3.706476 35 H 2.121050 4.272442 4.332264 9.781115 5.694178 36 H 3.491448 1.081057 2.215517 6.611646 2.942260 37 H 4.824483 2.746886 2.727972 4.584406 2.163212 38 H 6.862382 5.077635 4.648243 2.673118 3.409002 39 H 6.175209 5.882384 4.631248 2.673438 3.409762 40 H 3.766947 4.026878 2.681381 4.593319 2.152995 41 H 4.889212 7.110276 6.236284 9.646862 6.839741 42 H 7.644930 10.048579 9.603944 13.824420 10.567567 43 H 6.510081 8.765701 8.639048 13.542097 9.826070 44 H 3.359315 5.080092 4.953205 9.799773 6.063424 45 H 2.559098 3.872521 3.486190 8.044694 4.415608 46 H 2.756283 4.797781 4.168820 8.517941 5.050223 47 H 2.702932 4.532677 4.420987 9.432980 5.596831 48 H 3.435153 5.726847 5.396894 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403056 0.000000 24 C 2.793537 2.431369 1.402165 0.000000 25 C 2.418739 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999663 8.949204 7.849415 6.649553 27 C 8.626987 9.520590 9.268610 8.057409 6.989154 28 C 10.013284 10.904893 10.627486 9.395500 8.354340 29 C 10.780207 11.772953 11.622254 10.444049 9.319498 30 C 10.267463 11.363570 11.376864 10.291334 9.073660 31 C 8.911896 10.034653 10.110762 9.076593 7.823980 32 H 7.865150 8.297160 8.020694 7.270538 6.782817 33 H 9.012716 9.970551 10.030296 9.139734 8.091066 34 H 5.029859 5.920566 5.767975 4.661192 3.470820 35 H 6.797954 8.064099 8.383659 7.524499 6.151324 36 H 2.940041 4.261535 5.278860 5.290424 4.290533 37 H 1.085434 2.135517 3.390983 3.878739 3.406591 38 H 2.149496 1.085107 2.159826 3.413310 3.878105 39 H 3.878747 3.413584 2.159124 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174306 8.951579 8.567885 7.305624 6.341094 42 H 11.858773 12.839059 12.658857 11.460841 10.359845 43 H 11.003305 12.152293 12.248394 11.207915 9.956672 44 H 7.009003 8.164334 8.485000 7.726769 6.498029 45 H 5.334367 6.431903 6.740058 6.042484 4.861832 46 H 6.414723 7.393656 7.255674 6.089225 4.861903 47 H 6.811112 7.960431 8.092345 7.110074 5.798256 48 H 7.818084 8.910451 8.888917 7.764446 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409106 1.387493 0.000000 29 C 2.827362 2.431612 1.387772 0.000000 30 C 2.445076 2.789204 2.385330 1.391877 0.000000 31 C 1.396676 2.382781 2.726774 2.397721 1.386501 32 H 5.507357 5.412276 6.187638 6.972977 7.047507 33 H 3.029356 3.508625 3.876073 3.858820 3.417000 34 H 3.192593 3.612343 4.998953 5.878807 5.632102 35 H 2.761858 4.048078 5.009121 5.062315 4.101970 36 H 7.271816 8.289980 9.586969 10.019025 9.199555 37 H 8.272376 9.073414 10.446796 11.099639 10.461937 38 H 9.975283 10.539634 11.924925 12.764264 12.310587 39 H 8.075284 8.096881 9.379044 10.520076 10.510189 40 H 5.840310 6.067423 7.410455 8.422167 8.265154 41 H 2.147219 1.082981 2.149437 3.407607 3.872097 42 H 3.911818 3.408540 2.150186 1.084655 2.165333 43 H 3.413269 3.873591 3.383492 2.165424 1.084906 44 H 2.739382 3.977531 4.907888 4.960292 4.030878 45 H 3.453171 4.465099 5.683940 6.108604 5.413788 46 H 3.330026 3.685499 4.786099 5.491253 5.257736 47 H 4.009215 4.748975 5.679639 6.002496 5.433572 48 H 2.665095 3.207641 3.966969 4.283563 3.885961 31 32 33 34 35 31 C 0.000000 32 H 6.363837 0.000000 33 H 2.966096 4.162842 0.000000 34 H 4.428297 4.985390 4.936156 0.000000 35 H 2.822179 7.099955 4.713869 3.478391 0.000000 36 H 7.829333 8.731808 8.488258 5.171528 5.219350 37 H 9.082482 8.325541 9.186842 5.558748 6.815437 38 H 10.966880 9.046060 10.806769 6.942828 8.936766 39 H 9.374307 7.323643 9.420999 4.961532 8.060669 40 H 7.073780 6.435522 7.515687 2.703061 5.604236 41 H 3.371248 5.057602 4.093845 3.176210 4.531428 42 H 3.392062 7.730087 4.620868 6.934220 6.071503 43 H 2.137770 7.851968 3.940423 6.552812 4.572806 44 H 2.797306 5.163321 2.684302 3.641839 2.564946 45 H 4.096400 4.613560 3.793049 2.552815 3.055614 46 H 4.260103 7.310124 6.158593 2.615641 3.063794 47 H 4.433349 8.529830 6.745899 3.862472 2.517347 48 H 3.079634 7.764987 5.621532 3.717322 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726966 2.462531 0.000000 39 H 6.304204 4.963916 4.307884 0.000000 40 H 4.757354 4.302265 4.962777 2.477748 0.000000 41 H 8.185480 8.732041 9.991636 7.243279 5.377498 42 H 11.087158 12.184163 13.834853 11.494637 9.442889 43 H 9.714902 11.114576 13.068604 11.478546 9.188248 44 H 5.966003 7.011607 8.965301 8.253388 6.074663 45 H 4.771278 5.428306 7.243962 6.627365 4.575178 46 H 5.814021 6.860878 8.424753 6.308680 3.967769 47 H 5.432705 7.011852 8.900480 7.515362 5.117012 48 H 6.732086 8.111647 9.907443 8.018067 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956555 2.523295 0.000000 44 H 4.465558 5.956903 4.509780 0.000000 45 H 4.539660 7.164229 6.067644 1.773170 0.000000 46 H 3.523855 6.455172 6.092765 4.758785 4.400530 47 H 4.917001 6.925747 6.014430 4.911414 4.844913 48 H 3.563105 5.188451 4.586202 4.420202 4.745657 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774228 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327080 0.0737505 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676216528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132152545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000084 -0.000004 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 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 -0.000000050 -0.000002875 -0.000002241 2 9 -0.000001210 -0.000001393 -0.000000706 3 9 0.000001083 0.000002839 0.000001937 4 8 -0.000000039 0.000000740 0.000001446 5 7 -0.000000813 -0.000000802 0.000000861 6 7 -0.000003810 0.000001907 0.000001931 7 7 -0.000003304 0.000002882 0.000002730 8 7 0.000001904 -0.000001324 -0.000000075 9 7 0.000000569 0.000001902 0.000001715 10 6 -0.000002610 0.000001974 0.000000529 11 6 -0.000001139 0.000001921 0.000000503 12 6 -0.000001642 0.000000295 0.000000803 13 6 0.000000494 -0.000000823 0.000000358 14 6 0.000000208 -0.000001903 -0.000001093 15 6 0.000002629 -0.000001799 -0.000001888 16 6 0.000000064 -0.000000033 -0.000001087 17 6 -0.000000050 -0.000002923 -0.000000942 18 6 -0.000000653 -0.000000966 -0.000001724 19 6 -0.000000633 0.000001420 0.000000123 20 6 0.000000012 -0.000000866 -0.000000377 21 6 -0.000000516 -0.000001107 0.000000230 22 6 -0.000001380 -0.000000049 0.000000187 23 6 0.000000604 0.000000670 0.000000220 24 6 0.000001200 0.000000940 0.000000529 25 6 0.000000949 0.000000216 0.000000065 26 6 0.000000553 0.000000197 -0.000000093 27 6 0.000000544 0.000001477 0.000000718 28 6 0.000003407 0.000001236 -0.000000543 29 6 0.000000379 0.000000859 0.000001039 30 6 0.000000054 0.000000011 -0.000000530 31 6 0.000001286 -0.000000854 -0.000000719 32 1 -0.000003190 0.000002866 0.000002502 33 1 -0.000002420 0.000000383 0.000000826 34 1 -0.000000168 0.000001382 -0.000000898 35 1 0.000000523 -0.000002169 -0.000001213 36 1 -0.000000845 -0.000003181 -0.000002078 37 1 -0.000001302 -0.000001872 -0.000001072 38 1 -0.000001245 -0.000000659 -0.000000249 39 1 0.000001358 0.000001942 0.000000910 40 1 0.000001307 0.000000699 0.000000236 41 1 0.000001559 0.000001791 0.000000897 42 1 0.000001474 0.000001159 0.000000334 43 1 0.000000331 -0.000000822 -0.000000587 44 1 -0.000001626 -0.000001178 0.000000110 45 1 -0.000001724 -0.000001016 -0.000000227 46 1 0.000002585 -0.000000451 -0.000000760 47 1 0.000002745 -0.000001697 -0.000001629 48 1 0.000002550 -0.000000946 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001902 RMS 0.000000347 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= -2.25D-10 DEPred=-3.09D-10 R= 7.30D-01 Trust test= 7.30D-01 RLast= 2.12D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00312 0.00351 0.00487 0.00817 Eigenvalues --- 0.00925 0.01112 0.01394 0.01562 0.01647 Eigenvalues --- 0.01805 0.01885 0.02044 0.02064 0.02124 Eigenvalues --- 0.02132 0.02147 0.02168 0.02170 0.02179 Eigenvalues --- 0.02194 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02229 0.02241 0.02244 0.02285 0.02345 Eigenvalues --- 0.02473 0.02476 0.02528 0.03170 0.04577 Eigenvalues --- 0.04802 0.04880 0.05160 0.05452 0.05571 Eigenvalues --- 0.05634 0.05993 0.06034 0.06704 0.06891 Eigenvalues --- 0.07164 0.08470 0.08514 0.09393 0.12401 Eigenvalues --- 0.15007 0.15673 0.15874 0.15959 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16021 0.16054 0.16193 0.16744 0.18183 Eigenvalues --- 0.19153 0.20047 0.20782 0.22023 0.22256 Eigenvalues --- 0.22611 0.22986 0.23365 0.23511 0.23808 Eigenvalues --- 0.24113 0.24674 0.24942 0.24963 0.24999 Eigenvalues --- 0.25069 0.25187 0.25523 0.25831 0.26505 Eigenvalues --- 0.27131 0.28607 0.29389 0.30211 0.30444 Eigenvalues --- 0.31292 0.33229 0.34418 0.34469 0.34535 Eigenvalues --- 0.34622 0.34702 0.34850 0.34955 0.35289 Eigenvalues --- 0.35360 0.35390 0.35413 0.35434 0.35444 Eigenvalues --- 0.35654 0.35888 0.35914 0.36445 0.36795 Eigenvalues --- 0.39966 0.41095 0.41679 0.42293 0.42409 Eigenvalues --- 0.42978 0.43896 0.45360 0.46267 0.46431 Eigenvalues --- 0.46576 0.46776 0.47019 0.47098 0.47368 Eigenvalues --- 0.47822 0.47886 0.48927 0.49825 0.52329 Eigenvalues --- 0.52940 0.54040 0.55070 0.56121 0.59521 Eigenvalues --- 0.64085 0.67165 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.71335040D-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= 2.11349242D-03 Quartic linear search produced a step of -0.21569. Iteration 1 RMS(Cart)= 0.00004206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 -0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 -0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54119 0.00000 -0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 -0.00000 0.00000 0.00000 2.46474 R14 2.60059 0.00000 -0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93705 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 -0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 -0.00000 0.00000 0.00000 1.56443 A2 1.85050 -0.00000 -0.00000 -0.00001 -0.00001 1.85049 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 -0.00000 0.00000 0.00000 2.01068 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 -0.00000 -0.00000 -0.00000 2.14382 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90268 0.00000 -0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 -0.00000 0.00000 -0.00000 1.86639 A18 1.93473 0.00000 -0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00001 -0.00000 1.91675 A22 1.93029 -0.00000 -0.00000 -0.00000 -0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A25 1.90218 0.00000 -0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A27 1.93973 0.00000 -0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 -0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91405 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 -0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 -0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 -0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 -0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 -0.00000 0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 0.00000 -0.00000 0.00000 -0.00000 2.24821 A45 1.99045 0.00000 -0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 0.00000 2.08372 A47 2.20895 -0.00000 -0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 -0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 -0.00000 -0.00000 -0.00000 2.10696 A52 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 -0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 -0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08825 -0.00000 -0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08253 -0.00000 -0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 -0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 -0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.13573 -0.00000 0.00000 -0.00000 -0.00000 2.13573 A75 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 -0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 -0.00000 0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14207 -0.00000 -0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14061 -0.00000 -0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 -0.00000 0.00000 0.00000 0.00747 D4 -3.10984 0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 -0.00000 -0.00001 -0.00001 1.28371 D6 -0.82666 0.00000 -0.00000 -0.00001 -0.00001 -0.82667 D7 -2.93384 0.00000 -0.00000 -0.00001 -0.00001 -2.93385 D8 0.00849 -0.00000 -0.00000 -0.00000 -0.00001 0.00848 D9 3.06135 0.00000 -0.00001 0.00001 0.00001 3.06136 D10 -0.01005 -0.00000 -0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D12 -3.05381 -0.00000 -0.00000 -0.00001 -0.00001 -3.05383 D13 0.09598 -0.00000 0.00000 -0.00002 -0.00001 0.09596 D14 -1.55454 -0.00000 0.00000 -0.00004 -0.00003 -1.55458 D15 2.58920 -0.00000 0.00000 -0.00004 -0.00004 2.58916 D16 0.54031 -0.00000 0.00000 -0.00004 -0.00004 0.54026 D17 1.47957 0.00000 -0.00000 -0.00002 -0.00002 1.47955 D18 -0.65987 -0.00000 -0.00000 -0.00002 -0.00002 -0.65990 D19 -2.70877 -0.00000 -0.00000 -0.00002 -0.00002 -2.70879 D20 -0.00451 0.00000 0.00001 -0.00000 0.00001 -0.00450 D21 3.12921 0.00000 -0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 -0.00001 0.00000 -0.00001 -0.00123 D23 -3.13479 -0.00000 -0.00000 -0.00000 -0.00000 -3.13479 D24 0.00667 0.00000 0.00001 -0.00000 0.00000 0.00668 D25 3.13967 0.00000 0.00000 0.00000 0.00001 3.13968 D26 -0.00880 0.00000 -0.00000 -0.00000 -0.00000 -0.00881 D27 3.13449 0.00000 0.00000 0.00001 0.00001 3.13450 D28 0.01492 -0.00000 -0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 -0.00000 0.00000 -0.00000 -3.13811 D30 0.94439 0.00000 -0.00001 -0.00002 -0.00003 0.94436 D31 3.06669 -0.00000 -0.00001 -0.00002 -0.00003 3.06666 D32 -1.10340 -0.00000 -0.00001 -0.00002 -0.00003 -1.10343 D33 3.06526 0.00000 -0.00001 -0.00001 -0.00002 3.06524 D34 -1.09562 -0.00000 -0.00001 -0.00002 -0.00003 -1.09565 D35 1.01747 -0.00000 -0.00001 -0.00002 -0.00002 1.01744 D36 -1.11972 0.00000 -0.00001 -0.00001 -0.00002 -1.11974 D37 1.00259 -0.00000 -0.00001 -0.00002 -0.00003 1.00256 D38 3.11568 -0.00000 -0.00001 -0.00002 -0.00002 3.11565 D39 -1.04043 -0.00000 0.00000 0.00000 0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 0.00000 0.00000 1.07892 D41 -3.13809 -0.00000 -0.00000 0.00000 0.00000 -3.13809 D42 3.12863 0.00000 0.00000 0.00001 0.00001 3.12864 D43 -1.03521 0.00000 0.00000 0.00001 0.00001 -1.03520 D44 1.03096 0.00000 0.00000 0.00001 0.00001 1.03097 D45 1.03262 -0.00000 0.00000 0.00000 0.00000 1.03262 D46 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13121 D47 -1.06504 -0.00000 -0.00000 0.00000 0.00000 -1.06504 D48 -0.03456 -0.00000 -0.00000 0.00001 0.00001 -0.03455 D49 -3.13707 -0.00000 -0.00000 0.00000 0.00000 -3.13707 D50 2.04047 -0.00000 -0.00000 0.00001 0.00000 2.04048 D51 -1.06205 -0.00000 -0.00000 0.00000 -0.00000 -1.06205 D52 -2.14177 0.00000 -0.00000 0.00001 0.00001 -2.14176 D53 1.03890 0.00000 -0.00000 0.00000 0.00000 1.03890 D54 1.00594 -0.00000 0.00000 0.00000 0.00000 1.00595 D55 3.10244 -0.00000 0.00000 0.00000 0.00000 3.10244 D56 -1.08632 -0.00000 0.00000 0.00000 0.00000 -1.08632 D57 -1.11348 0.00000 0.00001 0.00000 0.00001 -1.11347 D58 0.98302 0.00000 0.00001 -0.00000 0.00001 0.98302 D59 3.07744 0.00000 0.00000 -0.00000 0.00000 3.07744 D60 3.09212 0.00000 0.00000 0.00000 0.00001 3.09213 D61 -1.09457 0.00000 0.00000 0.00000 0.00000 -1.09456 D62 0.99985 -0.00000 0.00000 0.00000 0.00000 0.99986 D63 2.33845 -0.00000 0.00000 0.00002 0.00002 2.33847 D64 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-0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00001 -0.00000 -3.10351 D102 0.03241 -0.00000 0.00000 -0.00001 -0.00000 0.03241 D103 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D104 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D105 -0.02774 -0.00000 -0.00000 0.00000 0.00000 -0.02774 D106 3.10239 0.00000 -0.00000 0.00001 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 -0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D121 3.13078 0.00000 -0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 -0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.342629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995460 7.984223 6.706255 2 9 0 -2.014384 10.796715 2.824220 3 9 0 2.463648 9.476489 0.054201 4 8 0 1.049207 8.394192 4.507268 5 7 0 1.083063 11.159943 5.095572 6 7 0 2.108618 10.875443 5.924725 7 7 0 2.701045 12.489811 4.454090 8 7 0 -0.529424 7.361500 6.476583 9 7 0 3.815004 4.264363 11.912646 10 6 0 3.051122 11.699774 5.501896 11 6 0 1.454256 12.114838 4.224524 12 6 0 -0.144477 10.404083 5.144579 13 6 0 -0.084107 9.167650 4.204793 14 6 0 -1.387658 8.321988 4.372565 15 6 0 -1.376612 7.099727 3.447344 16 6 0 -1.519677 7.874202 5.800049 17 6 0 -2.201427 7.296675 8.061917 18 6 0 -0.888167 7.035720 7.764611 19 6 0 3.016111 4.736571 11.211098 20 6 0 0.111773 6.450662 8.664175 21 6 0 -0.089843 6.417376 10.052416 22 6 0 0.857289 5.852949 10.892016 23 6 0 2.034550 5.316115 10.349400 24 6 0 2.251870 5.351101 8.964620 25 6 0 1.295161 5.914835 8.134208 26 6 0 0.062805 9.644540 2.768817 27 6 0 1.203595 9.323569 2.033326 28 6 0 1.350492 9.800584 0.738715 29 6 0 0.394075 10.599772 0.128407 30 6 0 -0.749445 10.926336 0.851619 31 6 0 -0.894092 10.448236 2.145018 32 1 0 4.024339 11.735872 5.972583 33 1 0 0.793085 12.501589 3.462217 34 1 0 0.850104 7.942042 5.352284 35 1 0 -2.242514 8.956703 4.125370 36 1 0 -2.739558 7.104347 8.979582 37 1 0 -0.985664 6.851951 10.484636 38 1 0 0.697515 5.832539 11.965102 39 1 0 3.163843 4.934712 8.549109 40 1 0 1.454574 5.937070 7.061521 41 1 0 1.972576 8.706209 2.480966 42 1 0 0.543272 10.955771 -0.885241 43 1 0 -1.529943 11.547882 0.425560 44 1 0 -0.974895 11.057102 4.874057 45 1 0 -0.276501 10.078916 6.177715 46 1 0 -0.498334 6.482904 3.651038 47 1 0 -2.273696 6.494702 3.601346 48 1 0 -1.346467 7.412725 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733758 5.428515 0.000000 4 O 4.622006 4.241503 4.796020 0.000000 5 N 5.414226 3.858129 5.491398 2.827830 0.000000 6 N 5.917901 5.159310 6.045343 3.047645 1.349147 7 N 7.604126 5.268617 5.338116 4.416502 2.190414 8 N 2.553794 5.229298 7.394501 2.727037 4.351491 9 N 9.344853 12.619544 13.023637 8.918787 10.073977 10 C 7.198399 5.800415 5.913163 3.990466 2.080810 11 C 6.559035 3.966077 5.036998 3.753293 1.344743 12 C 4.052487 3.005791 5.794367 2.422954 1.442422 13 C 4.016688 2.878507 4.879944 1.405036 2.474875 14 C 2.853983 2.985704 5.900313 2.441652 3.831604 15 C 3.744796 3.802993 5.648894 2.946808 5.025138 16 C 1.735294 4.200164 7.172794 2.922471 4.250487 17 C 1.714943 6.302280 9.520400 4.940313 5.874684 18 C 2.541743 6.310381 8.754566 4.026059 5.293272 19 C 8.184121 11.505258 12.134595 7.885953 9.077226 20 C 3.979969 7.583785 9.424361 4.683585 5.987959 21 C 4.700470 8.667715 10.763029 5.996158 6.959738 22 C 6.075080 9.888208 11.539873 6.874574 7.862183 23 C 6.759609 10.151807 11.112334 6.676524 7.915704 24 C 6.290311 9.249873 9.821366 5.529448 7.076601 25 C 4.973012 7.936108 8.907145 4.400273 6.065431 26 C 5.254812 2.375982 3.627868 2.357661 2.958236 27 C 6.423564 3.626439 2.351181 2.647256 3.572695 28 C 7.602499 4.082156 1.346370 4.033695 4.571824 29 C 7.848448 3.620342 2.355929 4.946534 5.045912 30 C 6.926570 2.346919 3.614125 4.796943 4.628585 31 C 5.593924 1.355657 4.073110 3.684525 3.622353 32 H 7.993167 6.874619 6.524401 4.708012 3.122810 33 H 6.729298 3.345972 4.853513 4.245991 2.133530 34 H 4.077177 4.769230 5.746976 0.978843 3.236520 35 H 2.858953 2.265100 6.244402 3.361204 4.105488 36 H 2.451058 7.214426 10.600134 6.001669 6.793072 37 H 4.426905 8.677638 11.295129 6.499857 7.202808 38 H 6.776672 10.749566 12.580428 7.893355 8.701743 39 H 7.115661 9.692857 9.658233 5.725048 7.416877 40 H 4.911196 7.321512 7.915065 3.567350 5.592975 41 H 6.561684 4.514852 2.593004 2.248525 3.694348 42 H 8.887268 4.508548 2.599744 5.991394 6.008593 43 H 7.368482 2.559786 4.514127 5.766984 5.365381 44 H 4.108798 2.313044 6.128044 3.364909 2.072399 45 H 3.472727 3.844659 6.735633 2.717754 2.046477 46 H 4.221841 4.646611 5.538242 2.604042 5.144141 47 H 3.518533 4.379324 6.626893 3.933247 5.938435 48 H 4.646053 3.475210 4.927569 3.337850 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389521 0.000000 9 N 9.081483 11.159255 7.616896 0.000000 10 C 1.321597 1.358164 5.708848 9.847161 0.000000 11 C 2.203400 1.322039 5.621475 11.238786 2.086609 12 C 2.430483 3.595001 3.343610 9.958935 3.466748 13 C 3.268450 4.342346 2.936241 9.932587 4.233649 14 C 4.599269 5.839082 2.466981 10.019224 5.691009 15 C 5.704409 6.833288 3.156350 10.327318 6.707193 16 C 4.710363 6.397652 1.304286 8.879955 5.967922 17 C 5.995970 8.001207 2.305011 7.760185 7.316437 18 C 5.206666 7.320458 1.376170 6.856124 6.510858 19 C 8.151996 10.289274 6.471222 1.163349 9.004577 20 C 5.574107 7.803875 2.454856 5.389470 6.796540 21 C 6.461070 8.718072 3.724404 4.831537 7.647001 22 C 7.173929 9.428376 4.867726 3.509042 8.249343 23 C 7.105587 9.309179 5.075065 2.592284 8.079779 24 C 6.307126 8.456230 4.238824 3.509309 7.275638 25 C 5.491007 7.664860 2.858264 4.832211 6.593783 26 C 3.957300 4.230369 4.394376 11.253218 4.541337 27 C 4.286066 4.257645 5.157093 11.402455 4.592459 28 C 5.350212 4.781207 6.512015 12.711423 5.402495 29 C 6.050864 5.254131 7.186000 13.809723 6.094611 30 C 5.823016 5.227632 6.663084 13.695342 6.055377 31 C 4.846128 4.735488 5.331357 12.482885 5.329136 32 H 2.100622 2.150663 6.334501 9.547336 1.081666 33 H 3.230932 2.150409 6.103765 12.181693 3.146732 34 H 3.242898 4.991487 1.871944 8.084201 4.357455 35 H 5.084447 6.085202 3.317763 10.924892 6.118974 36 H 6.859893 8.892889 3.349003 7.722089 8.169714 37 H 6.823186 9.041282 4.065991 5.637485 8.038951 38 H 7.994264 10.234682 5.828117 3.490081 9.040849 39 H 6.579755 8.605980 4.881075 3.490954 7.420531 40 H 5.109560 7.161759 2.511454 5.648273 6.179818 41 H 4.072292 4.328918 4.902367 10.586837 4.387563 42 H 6.988018 5.959674 8.262319 14.807603 6.902056 43 H 6.628131 5.917562 7.425746 14.614077 6.839474 44 H 3.262661 3.967564 4.052655 10.891565 4.125048 45 H 2.527301 4.201081 2.745477 9.134488 3.762577 46 H 5.591086 6.853017 2.959155 9.580239 6.575716 47 H 6.617677 7.836871 3.472867 10.541555 7.684955 48 H 6.028979 6.810038 4.157536 11.270980 6.880159 11 12 13 14 15 11 C 0.000000 12 C 2.515777 0.000000 13 C 3.324585 1.554222 0.000000 14 C 4.741740 2.544921 1.562862 0.000000 15 C 5.811124 3.913762 2.553548 1.532997 0.000000 16 C 5.413830 2.953153 2.505736 1.501884 2.481028 17 C 7.162702 4.732640 4.781317 3.914691 4.691843 18 C 6.619411 4.331687 4.226575 3.661960 4.345281 19 C 10.280585 8.883280 8.850657 8.888979 9.228023 20 C 7.320905 5.299317 5.225560 4.916103 5.463689 21 C 8.295158 6.323265 6.462100 6.129648 6.763753 22 C 9.166410 7.399283 7.522793 7.323878 7.871970 23 C 9.169160 7.597746 7.555080 7.514609 7.902891 24 C 8.297761 6.772578 6.532900 6.569574 6.831099 25 C 7.331505 5.582453 5.284268 5.209785 5.523498 26 C 3.187097 2.502822 1.520209 2.534757 3.001399 27 C 3.557437 3.558750 2.529379 3.631775 3.688142 28 C 4.185379 4.691565 3.804258 4.784200 4.697701 29 C 4.494172 5.048794 4.347018 5.135733 5.138190 30 C 4.200633 4.366720 3.844402 4.425720 4.666269 31 C 3.551992 3.092125 2.557078 3.118733 3.625105 32 H 3.131238 4.454018 5.157535 6.595784 7.552545 33 H 1.080664 2.847613 3.526477 4.801400 5.821334 34 H 4.364524 2.663453 1.921354 2.472203 3.049025 35 H 4.863102 2.745079 2.170145 1.093045 2.158209 36 H 8.081069 5.685943 5.840141 4.953271 5.697658 37 H 8.534647 6.468497 6.753643 6.299209 7.052497 38 H 9.997825 8.253939 8.482706 8.257841 8.857764 39 H 8.554469 7.242225 6.880409 7.045092 7.164568 40 H 6.798041 5.117210 4.578764 4.582205 4.735997 41 H 3.863599 3.802568 2.722949 3.875170 3.838193 42 H 5.318179 6.093939 5.431338 6.189493 6.109527 43 H 4.864053 5.049449 4.694523 5.099557 5.379662 44 H 2.727906 1.090509 2.193501 2.811177 4.225838 45 H 3.309902 1.091116 2.181706 2.753186 4.188167 46 H 5.988336 4.210882 2.772380 2.166501 1.092398 47 H 6.772880 4.711518 3.507577 2.172283 1.092946 48 H 5.768985 4.233590 2.815848 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431947 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726419 6.610157 5.692781 0.000000 20 C 3.590447 2.535615 1.466761 4.226122 0.000000 21 C 4.716926 3.032168 2.500745 3.716799 1.403200 22 C 5.971897 4.410164 3.771768 2.451250 2.424115 23 C 6.314502 5.205641 4.263855 1.428935 2.797187 24 C 5.532188 4.942872 3.760026 2.451199 2.424730 25 C 4.148582 3.760430 2.481917 3.717153 1.402991 26 C 3.850548 6.217405 5.715614 10.202073 6.705110 27 C 4.868786 7.214318 6.515930 10.419082 7.308476 28 C 6.129104 8.515572 7.875232 11.751141 8.693061 29 C 6.577136 8.977063 8.523979 12.809303 9.494954 30 C 5.864788 8.201895 7.933826 12.641654 9.044854 31 C 4.514007 6.830164 6.574581 11.406428 7.713090 32 H 6.758578 7.926660 7.031039 8.800499 7.105370 33 H 5.676887 7.564091 7.156321 11.192967 8.008637 34 H 2.412666 4.131640 3.108428 7.020850 3.706477 35 H 2.121050 4.272445 4.332263 9.781115 5.694178 36 H 3.491449 1.081057 2.215516 6.611638 2.942257 37 H 4.824471 2.746894 2.727969 4.584407 2.163211 38 H 6.862376 5.077639 4.648243 2.673117 3.409002 39 H 6.175216 5.882376 4.631248 2.673438 3.409762 40 H 3.766956 4.026867 2.681381 4.593320 2.152995 41 H 4.889210 7.110281 6.236288 9.646875 6.839748 42 H 7.644929 10.048582 9.603945 13.824428 10.567571 43 H 6.510082 8.765706 8.639048 13.542097 9.826070 44 H 3.359331 5.080122 4.953215 9.799762 6.063426 45 H 2.559079 3.872521 3.486175 8.044681 4.415593 46 H 2.756284 4.797770 4.168819 8.517952 5.050228 47 H 2.702935 4.532668 4.420991 9.432996 5.596841 48 H 3.435155 5.726842 5.396895 10.189286 6.502798 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967980 8.999652 8.949206 7.849433 6.649573 27 C 8.626978 9.520585 9.268618 8.057433 6.989178 28 C 10.013275 10.904888 10.627496 9.395525 8.354365 29 C 10.780194 11.772943 11.622259 10.444071 9.319519 30 C 10.267447 11.363557 11.376865 10.291352 9.073679 31 C 8.911879 10.034639 10.110761 9.076609 7.823998 32 H 7.864981 8.296976 8.020541 7.270435 6.782735 33 H 9.012654 9.970479 10.030233 9.139692 8.091039 34 H 5.029846 5.920557 5.767979 4.661212 3.470842 35 H 6.797945 8.064092 8.383658 7.524506 6.151332 36 H 2.940050 4.261538 5.278853 5.290411 4.290520 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174300 8.951577 8.567896 7.305650 6.341120 42 H 11.858761 12.839050 12.658863 11.460864 10.359866 43 H 11.003288 12.152277 12.248393 11.207932 9.956690 44 H 7.008979 8.164309 8.484992 7.726783 6.498050 45 H 5.334325 6.431867 6.740044 6.042494 4.861847 46 H 6.414733 7.393668 7.255684 6.089232 4.861907 47 H 6.811130 7.960451 8.092360 7.110082 5.798260 48 H 7.818090 8.910459 8.888925 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827362 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507407 5.412351 6.187743 6.973086 7.047598 33 H 3.029331 3.508570 3.876028 3.858810 3.417023 34 H 3.192591 3.612348 4.998958 5.878808 5.632100 35 H 2.761857 4.048075 5.009118 5.062311 4.101970 36 H 7.271824 8.289987 9.586975 10.019030 9.199562 37 H 8.272346 9.073390 10.446772 11.099610 10.461904 38 H 9.975263 10.539620 11.924912 12.764245 12.310564 39 H 8.075314 8.096917 9.379083 10.520111 10.510221 40 H 5.840348 6.067464 7.410496 8.422204 8.265190 41 H 2.147219 1.082981 2.149438 3.407607 3.872097 42 H 3.911818 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977525 4.907883 4.960285 4.030872 45 H 3.453172 4.465108 5.683950 6.108608 5.413788 46 H 3.330035 3.685503 4.786103 5.491259 5.257746 47 H 4.009217 4.748971 5.679634 6.002492 5.433573 48 H 2.665097 3.207634 3.966962 4.283561 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363900 0.000000 33 H 2.966116 4.162842 0.000000 34 H 4.428293 4.985347 4.936099 0.000000 35 H 2.822181 7.099959 4.713901 3.478382 0.000000 36 H 7.829342 8.731745 8.488293 5.171528 5.219354 37 H 9.082449 8.325349 9.186769 5.558721 6.815418 38 H 10.966856 9.045849 10.806684 6.942813 8.936755 39 H 9.374335 7.323573 9.420966 4.961564 8.060681 40 H 7.073814 6.435493 7.515681 2.703107 5.604251 41 H 3.371247 5.057665 4.093772 3.176218 4.531423 42 H 3.392062 7.730209 4.620861 6.934222 6.071499 43 H 2.137771 7.852060 3.940470 6.552809 4.572806 44 H 2.797302 5.163315 2.684323 3.641830 2.564969 45 H 4.096396 4.613545 3.793058 2.552803 3.055600 46 H 4.260115 7.310117 6.158571 2.615646 3.063794 47 H 4.433354 8.529822 6.745902 3.862473 2.517344 48 H 3.079644 7.765007 5.621529 3.717320 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324874 0.000000 38 H 4.726976 2.462534 0.000000 39 H 6.304187 4.963918 4.307886 0.000000 40 H 4.757335 4.302265 4.962779 2.477749 0.000000 41 H 8.185486 8.732021 9.991627 7.243318 5.377540 42 H 11.087163 12.184133 13.834834 11.494673 9.442927 43 H 9.714909 11.114541 13.068579 11.478575 9.188282 44 H 5.966041 7.011563 8.965263 8.253413 6.074705 45 H 4.771286 5.428240 7.243913 6.627391 4.575218 46 H 5.814005 6.860886 8.424767 6.308687 3.967768 47 H 5.432690 7.011871 8.900504 7.515368 5.117007 48 H 6.732079 8.111649 9.907451 8.018076 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465553 5.956896 4.509774 0.000000 45 H 4.539672 7.164235 6.067641 1.773169 0.000000 46 H 3.523854 6.455177 6.092776 4.758799 4.400524 47 H 4.916994 6.925743 6.014433 4.911432 4.844900 48 H 3.563092 5.188449 4.586212 4.420217 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676006842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131943629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000041 0.000001 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000193 -0.000002879 -0.000002127 2 9 -0.000000599 -0.000001570 -0.000000878 3 9 0.000001831 0.000002696 0.000001491 4 8 0.000000607 0.000000715 0.000000554 5 7 -0.000001543 0.000000478 0.000000784 6 7 -0.000002654 0.000001511 0.000001131 7 7 -0.000002839 0.000002188 0.000001926 8 7 0.000000722 -0.000000962 -0.000000586 9 7 0.000000237 0.000001981 0.000001364 10 6 -0.000002664 0.000002382 0.000002046 11 6 -0.000002175 0.000001328 0.000001046 12 6 -0.000001831 -0.000000081 0.000000153 13 6 0.000000050 -0.000000006 -0.000000372 14 6 0.000000324 -0.000001611 -0.000001060 15 6 0.000002642 -0.000001194 -0.000001252 16 6 0.000000218 -0.000001267 -0.000001122 17 6 -0.000000206 -0.000002488 -0.000001427 18 6 0.000000022 -0.000001427 -0.000001199 19 6 -0.000000076 0.000001331 0.000000703 20 6 0.000000120 -0.000000713 -0.000000481 21 6 -0.000000678 -0.000001152 -0.000000400 22 6 -0.000000772 -0.000000349 -0.000000031 23 6 0.000000180 0.000000744 0.000000299 24 6 0.000001010 0.000000997 0.000000720 25 6 0.000000708 0.000000514 0.000000157 26 6 0.000000390 0.000000075 0.000000240 27 6 0.000000916 0.000001349 0.000000706 28 6 0.000002106 0.000001405 0.000000455 29 6 0.000000877 0.000000869 0.000000559 30 6 0.000000315 -0.000000126 -0.000000329 31 6 0.000000375 -0.000000676 -0.000000320 32 1 -0.000002977 0.000003027 0.000002491 33 1 -0.000002357 0.000000549 0.000000913 34 1 0.000000643 0.000000306 0.000000134 35 1 0.000000331 -0.000002047 -0.000001293 36 1 -0.000000785 -0.000003099 -0.000001958 37 1 -0.000001312 -0.000001932 -0.000000996 38 1 -0.000001224 -0.000000701 -0.000000245 39 1 0.000001341 0.000001963 0.000000974 40 1 0.000001309 0.000000723 0.000000230 41 1 0.000001549 0.000001774 0.000000887 42 1 0.000001386 0.000001153 0.000000434 43 1 0.000000242 -0.000000820 -0.000000582 44 1 -0.000001852 -0.000001032 -0.000000113 45 1 -0.000001558 -0.000000680 -0.000000142 46 1 0.000002610 -0.000000466 -0.000000794 47 1 0.000002667 -0.000001886 -0.000001673 48 1 0.000002569 -0.000000895 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000104 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.14D-11 DEPred=-9.34D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.69D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00316 0.00392 0.00512 0.00801 Eigenvalues --- 0.00887 0.01065 0.01321 0.01537 0.01649 Eigenvalues --- 0.01805 0.01888 0.02048 0.02064 0.02124 Eigenvalues --- 0.02132 0.02148 0.02166 0.02170 0.02185 Eigenvalues --- 0.02194 0.02203 0.02204 0.02217 0.02224 Eigenvalues --- 0.02230 0.02239 0.02244 0.02281 0.02340 Eigenvalues --- 0.02465 0.02484 0.02523 0.03178 0.04623 Eigenvalues --- 0.04776 0.04883 0.05187 0.05465 0.05579 Eigenvalues --- 0.05634 0.05940 0.06037 0.06767 0.07014 Eigenvalues --- 0.07261 0.08476 0.08493 0.09439 0.12481 Eigenvalues --- 0.15090 0.15466 0.15781 0.15897 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16034 0.16049 0.16157 0.16718 0.18329 Eigenvalues --- 0.19161 0.20337 0.20917 0.21927 0.22039 Eigenvalues --- 0.22535 0.22926 0.23315 0.23541 0.23875 Eigenvalues --- 0.24132 0.24702 0.24933 0.24964 0.24988 Eigenvalues --- 0.25118 0.25262 0.25498 0.25823 0.26614 Eigenvalues --- 0.27225 0.28459 0.29451 0.30175 0.30469 Eigenvalues --- 0.32222 0.33258 0.34414 0.34455 0.34555 Eigenvalues --- 0.34665 0.34725 0.34863 0.34974 0.35289 Eigenvalues --- 0.35360 0.35385 0.35425 0.35442 0.35450 Eigenvalues --- 0.35660 0.35890 0.35916 0.36451 0.36781 Eigenvalues --- 0.40745 0.41073 0.41707 0.42092 0.42312 Eigenvalues --- 0.42941 0.43918 0.45362 0.45988 0.46436 Eigenvalues --- 0.46758 0.46865 0.47064 0.47170 0.47366 Eigenvalues --- 0.47863 0.47893 0.49219 0.50011 0.52219 Eigenvalues --- 0.52383 0.53981 0.54258 0.56144 0.59359 Eigenvalues --- 0.63864 0.67157 1.26108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.24636966D-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= 2.28386519D-03 Quartic linear search produced a step of -0.05767. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 -0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 -0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 -0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 -0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 -0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 -0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 -0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 -0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 -0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 0.00000 1.85049 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 -0.00000 0.00000 0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 -0.00000 0.00000 0.00000 2.15103 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14382 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 -0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 -0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 -0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91675 A22 1.93029 -0.00000 0.00000 -0.00000 0.00000 1.93029 A23 1.87349 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 -0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 -0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 -0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 -0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 -0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 -0.00000 0.00000 0.00000 1.89241 A39 1.98202 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0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 -0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 -0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.222111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984235 6.706259 2 9 0 -2.014381 10.796724 2.824223 3 9 0 2.463633 9.476464 0.054191 4 8 0 1.049207 8.394196 4.507267 5 7 0 1.083070 11.159945 5.095568 6 7 0 2.108621 10.875451 5.924727 7 7 0 2.701054 12.489810 4.454085 8 7 0 -0.529422 7.361507 6.476585 9 7 0 3.814998 4.264353 11.912648 10 6 0 3.051126 11.699780 5.501897 11 6 0 1.454266 12.114835 4.224515 12 6 0 -0.144472 10.404089 5.144580 13 6 0 -0.084107 9.167655 4.204794 14 6 0 -1.387658 8.321994 4.372567 15 6 0 -1.376613 7.099731 3.447348 16 6 0 -1.519675 7.874211 5.800053 17 6 0 -2.201424 7.296684 8.061920 18 6 0 -0.888166 7.035725 7.764612 19 6 0 3.016107 4.736563 11.211099 20 6 0 0.111773 6.450663 8.664176 21 6 0 -0.089860 6.417340 10.052414 22 6 0 0.857269 5.852910 10.892014 23 6 0 2.034549 5.316110 10.349401 24 6 0 2.251887 5.351134 8.964625 25 6 0 1.295180 5.914870 8.134213 26 6 0 0.062804 9.644541 2.768817 27 6 0 1.203588 9.323561 2.033322 28 6 0 1.350483 9.800569 0.738708 29 6 0 0.394066 10.599759 0.128400 30 6 0 -0.749449 10.926332 0.851616 31 6 0 -0.894093 10.448238 2.145018 32 1 0 4.024341 11.735880 5.972589 33 1 0 0.793098 12.501581 3.462204 34 1 0 0.850104 7.942045 5.352283 35 1 0 -2.242514 8.956708 4.125372 36 1 0 -2.739558 7.104358 8.979584 37 1 0 -0.985696 6.851886 10.484633 38 1 0 0.697481 5.832470 11.965097 39 1 0 3.163874 4.934772 8.549116 40 1 0 1.454607 5.937134 7.061530 41 1 0 1.972568 8.706198 2.480962 42 1 0 0.543261 10.955752 -0.885250 43 1 0 -1.529945 11.547879 0.425557 44 1 0 -0.974891 11.057109 4.874063 45 1 0 -0.276491 10.078921 6.177716 46 1 0 -0.498335 6.482907 3.651042 47 1 0 -2.273697 6.494708 3.601353 48 1 0 -1.346469 7.412728 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893138 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622005 4.241503 4.796018 0.000000 5 N 5.414225 3.858127 5.491407 2.827828 0.000000 6 N 5.917899 5.159309 6.045361 3.047651 1.349146 7 N 7.604125 5.268617 5.338135 4.416501 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351491 9 N 9.344854 12.619549 13.023644 8.918794 10.073986 10 C 7.198397 5.800415 5.913188 3.990471 2.080810 11 C 6.559035 3.966075 5.037006 3.753289 1.344743 12 C 4.052486 3.005791 5.794373 2.422954 1.442422 13 C 4.016685 2.878507 4.879943 1.405036 2.474874 14 C 2.853982 2.985706 5.900306 2.441652 3.831605 15 C 3.744797 3.802998 5.648881 2.946807 5.025138 16 C 1.735294 4.200164 7.172788 2.922470 4.250486 17 C 1.714943 6.302280 9.520395 4.940313 5.874686 18 C 2.541743 6.310382 8.754562 4.026059 5.293275 19 C 8.184122 11.505262 12.134599 7.885958 9.077234 20 C 3.979970 7.583787 9.424360 4.683588 5.987964 21 C 4.700469 8.667730 10.763041 5.996173 6.959770 22 C 6.075079 9.888222 11.539886 6.874589 7.862213 23 C 6.759610 10.151811 11.112336 6.676529 7.915711 24 C 6.290314 9.249866 9.821355 5.529440 7.076582 25 C 4.973015 7.936100 8.907131 4.400261 6.065407 26 C 5.254809 2.375983 3.627867 2.357661 2.958237 27 C 6.423559 3.626439 2.351181 2.647255 3.572700 28 C 7.602494 4.082157 1.346369 4.033694 4.571831 29 C 7.848442 3.620342 2.355929 4.946533 5.045918 30 C 6.926566 2.346919 3.614125 4.796943 4.628589 31 C 5.593921 1.355658 4.073110 3.684525 3.622354 32 H 7.993164 6.874619 6.524432 4.708019 3.122809 33 H 6.729298 3.345967 4.853511 4.245981 2.133530 34 H 4.077176 4.769230 5.746972 0.978843 3.236519 35 H 2.858951 2.265103 6.244396 3.361204 4.105490 36 H 2.451056 7.214424 10.600128 6.001669 6.793074 37 H 4.426902 8.677662 11.295150 6.499881 7.202860 38 H 6.776670 10.749586 12.580448 7.893376 8.701787 39 H 7.115665 9.692843 9.658212 5.725030 7.416840 40 H 4.911202 7.321493 7.915036 3.567319 5.592925 41 H 6.561679 4.514852 2.593004 2.248523 3.694354 42 H 8.887262 4.508549 2.599744 5.991393 6.008600 43 H 7.368479 2.559787 4.514127 5.766983 5.365384 44 H 4.108793 2.313047 6.128054 3.364909 2.072401 45 H 3.472728 3.844661 6.735636 2.717751 2.046476 46 H 4.221841 4.646616 5.538229 2.604042 5.144141 47 H 3.518532 4.379329 6.626879 3.933246 5.938435 48 H 4.646053 3.475216 4.927554 3.337849 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389521 0.000000 9 N 9.081495 11.159265 7.616898 0.000000 10 C 1.321597 1.358164 5.708849 9.847173 0.000000 11 C 2.203400 1.322039 5.621474 11.238795 2.086609 12 C 2.430482 3.595002 3.343611 9.958941 3.466748 13 C 3.268454 4.342348 2.936241 9.932593 4.233653 14 C 4.599273 5.839084 2.466981 10.019227 5.691013 15 C 5.704413 6.833289 3.156349 10.327318 6.707198 16 C 4.710363 6.397651 1.304286 8.879957 5.967922 17 C 5.995970 8.001208 2.305011 7.760185 7.316437 18 C 5.206669 7.320460 1.376170 6.856125 6.510861 19 C 8.152006 10.289283 6.471223 1.163349 9.004588 20 C 5.574112 7.803880 2.454857 5.389471 6.796545 21 C 6.461105 8.718107 3.724409 4.831536 7.647037 22 C 7.173963 9.428410 4.867730 3.509041 8.249379 23 C 7.105596 9.309187 5.075066 2.592284 8.079787 24 C 6.307106 8.456206 4.238823 3.509309 7.275615 25 C 5.490981 7.664833 2.858261 4.832211 6.593756 26 C 3.957307 4.230372 4.394374 11.253224 4.541344 27 C 4.286080 4.257655 5.157089 11.402462 4.592475 28 C 5.350228 4.781222 6.512012 12.711430 5.402514 29 C 6.050876 5.254144 7.185997 13.809730 6.094627 30 C 5.823024 5.227640 6.663082 13.695349 6.055387 31 C 4.846132 4.735492 5.331357 12.482891 5.329141 32 H 2.100622 2.150664 6.334502 9.547348 1.081666 33 H 3.230932 2.150410 6.103763 12.181700 3.146732 34 H 3.242904 4.991487 1.871944 8.084208 4.357460 35 H 5.084450 6.085206 3.317764 10.924895 6.118978 36 H 6.859893 8.892890 3.349004 7.722091 8.169714 37 H 6.823241 9.041340 4.065999 5.637484 8.039009 38 H 7.994314 10.234735 5.828122 3.490080 9.040903 39 H 6.579714 8.605933 4.881071 3.490956 7.420484 40 H 5.109505 7.161702 2.511448 5.648274 6.179759 41 H 4.072308 4.328929 4.902363 10.586843 4.387582 42 H 6.988032 5.959690 8.262316 14.807609 6.902073 43 H 6.628136 5.917569 7.425746 14.614084 6.839482 44 H 3.262658 3.967567 4.052653 10.891568 4.125047 45 H 2.527295 4.201079 2.745476 9.134491 3.762572 46 H 5.591092 6.853018 2.959154 9.580238 6.575721 47 H 6.617681 7.836871 3.472866 10.541552 7.684959 48 H 6.028985 6.810039 4.157535 11.270981 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515777 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741740 2.544923 1.562861 0.000000 15 C 5.811122 3.913764 2.553548 1.532997 0.000000 16 C 5.413828 2.953152 2.505734 1.501883 2.481030 17 C 7.162704 4.732641 4.781316 3.914690 4.691842 18 C 6.619413 4.331689 4.226576 3.661960 4.345279 19 C 10.280593 8.883286 8.850661 8.888981 9.228022 20 C 7.320910 5.299320 5.225562 4.916104 5.463687 21 C 8.295191 6.323290 6.462115 6.129654 6.763749 22 C 9.166442 7.399305 7.522807 7.323883 7.871966 23 C 9.169166 7.597751 7.555084 7.514611 7.902890 24 C 8.297740 6.772565 6.532892 6.569573 6.831101 25 C 7.331480 5.582435 5.284257 5.209783 5.523502 26 C 3.187096 2.502824 1.520209 2.534755 3.001397 27 C 3.557440 3.558754 2.529379 3.631771 3.688133 28 C 4.185385 4.691570 3.804258 4.784195 4.697692 29 C 4.494178 5.048798 4.347017 5.135728 5.138182 30 C 4.200637 4.366723 3.844402 4.425718 4.666266 31 C 3.551991 3.092127 2.557078 3.118733 3.625106 32 H 3.131238 4.454017 5.157540 6.595788 7.552551 33 H 1.080664 2.847613 3.526470 4.801396 5.821327 34 H 4.364521 2.663453 1.921353 2.472202 3.049023 35 H 4.863104 2.745082 2.170145 1.093045 2.158209 36 H 8.081072 5.685943 5.840140 4.953269 5.697655 37 H 8.534701 6.468537 6.753667 6.299218 7.052491 38 H 9.997872 8.253971 8.482726 8.257848 8.857758 39 H 8.554427 7.242199 6.880392 7.045088 7.164573 40 H 6.797988 5.117171 4.578738 4.582199 4.736005 41 H 3.863602 3.802572 2.722949 3.875164 3.838183 42 H 5.318186 6.093944 5.431338 6.189488 6.109519 43 H 4.864056 5.049452 4.694523 5.099556 5.379661 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309903 1.091116 2.181705 2.753188 4.188168 46 H 5.988333 4.210883 2.772381 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172283 1.092946 48 H 5.768982 4.233593 2.815848 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481918 3.717153 1.402991 26 C 3.850545 6.217403 5.715614 10.202077 6.705111 27 C 4.868782 7.214314 6.515928 10.419087 7.308476 28 C 6.129100 8.515568 7.875229 11.751146 8.693061 29 C 6.577131 8.977060 8.523977 12.809308 9.494954 30 C 5.864786 8.201893 7.933825 12.641659 9.044855 31 C 4.514005 6.830163 6.574581 11.406433 7.713092 32 H 6.758578 7.926659 7.031041 8.800509 7.105375 33 H 5.676883 7.564093 7.156322 11.192973 8.008640 34 H 2.412665 4.131640 3.108429 7.020856 3.706479 35 H 2.121050 4.272444 4.332264 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727970 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409763 40 H 3.766954 4.026874 2.681382 4.593319 2.152995 41 H 4.889205 7.110277 6.236284 9.646879 6.839747 42 H 7.644924 10.048578 9.603942 13.824433 10.567570 43 H 6.510080 8.765704 8.639048 13.542102 9.826072 44 H 3.359328 5.080119 4.953214 9.799765 6.063426 45 H 2.559078 3.872523 3.486176 8.044683 4.415596 46 H 2.756285 4.797768 4.168817 8.517951 5.050226 47 H 2.702936 4.532664 4.420987 9.432992 5.596838 48 H 3.435156 5.726840 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967994 8.999666 8.949210 7.849425 6.649562 27 C 8.626991 9.520598 9.268621 8.057423 6.989165 28 C 10.013289 10.904902 10.627499 9.395515 8.354352 29 C 10.780207 11.772957 11.622262 10.444061 9.319507 30 C 10.267461 11.363571 11.376869 10.291344 9.073669 31 C 8.911894 10.034652 10.110765 9.076601 7.823988 32 H 7.865018 8.297013 8.020549 7.270410 6.782706 33 H 9.012685 9.970508 10.030238 9.139671 8.091014 34 H 5.029861 5.920571 5.767984 4.661205 3.470831 35 H 6.797952 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261534 5.278856 5.290419 4.290529 37 H 1.085434 2.135517 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413587 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305639 6.341105 42 H 11.858774 12.839063 12.658866 11.460854 10.359854 43 H 11.003302 12.152291 12.248398 11.207925 9.956681 44 H 7.008999 8.164327 8.484994 7.726768 6.498031 45 H 5.334350 6.431888 6.740046 6.042476 4.861825 46 H 6.414726 7.393662 7.255683 6.089236 4.861911 47 H 6.811118 7.960440 8.092357 7.110089 5.798268 48 H 7.818087 8.910456 8.888925 7.764456 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507416 5.412370 6.187766 6.973106 7.047610 33 H 3.029322 3.508563 3.876025 3.858808 3.417020 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271822 8.289983 9.586971 10.019026 9.199558 37 H 8.272370 9.073412 10.446794 11.099633 10.461928 38 H 9.975284 10.539641 11.924933 12.764266 12.310585 39 H 8.075297 8.096898 9.379063 10.520093 10.510204 40 H 5.840323 6.067435 7.410468 8.422179 8.265167 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977533 4.907893 4.960295 4.030881 45 H 3.453173 4.465109 5.683953 6.108612 5.413791 46 H 3.330034 3.685496 4.786094 5.491252 5.257744 47 H 4.009215 4.748963 5.679624 6.002483 5.433569 48 H 2.665096 3.207624 3.966951 4.283552 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363907 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985353 4.936093 0.000000 35 H 2.822181 7.099964 4.713901 3.478382 0.000000 36 H 7.829340 8.731744 8.488295 5.171528 5.219351 37 H 9.082473 8.325408 9.186821 5.558744 6.815429 38 H 10.966876 9.045906 10.806729 6.942832 8.936763 39 H 9.374319 7.323521 9.420926 4.961548 8.060677 40 H 7.073792 6.435433 7.515631 2.703076 5.604244 41 H 3.371247 5.057688 4.093765 3.176215 4.531419 42 H 3.392061 7.730231 4.620861 6.934219 6.071495 43 H 2.137771 7.852070 3.940469 6.552809 4.572806 44 H 2.797309 5.163314 2.684331 3.641830 2.564974 45 H 4.096398 4.613540 3.793061 2.552801 3.055606 46 H 4.260115 7.310124 6.158562 2.615643 3.063795 47 H 4.433353 8.529826 6.745896 3.862470 2.517343 48 H 3.079644 7.765014 5.621521 3.717318 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302266 4.962778 2.477748 0.000000 41 H 8.185482 8.732042 9.991646 7.243297 5.377509 42 H 11.087158 12.184156 13.834856 11.494654 9.442901 43 H 9.714907 11.114565 13.068600 11.478559 9.188261 44 H 5.966036 7.011598 8.965291 8.253386 6.074670 45 H 4.771288 5.428283 7.243946 6.627360 4.575175 46 H 5.814003 6.860877 8.424758 6.308694 3.967780 47 H 5.432686 7.011852 8.900488 7.515380 5.117027 48 H 6.732076 8.111645 9.907447 8.018079 5.634634 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956907 4.509783 0.000000 45 H 4.539672 7.164238 6.067645 1.773168 0.000000 46 H 3.523844 6.455169 6.092776 4.758803 4.400523 47 H 4.916984 6.925732 6.014432 4.911435 4.844901 48 H 3.563082 5.188438 4.586210 4.420222 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737507 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8673152969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8129089988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000038 -0.000003 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2252 853. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000002941 -0.000002021 2 9 -0.000000285 -0.000001638 -0.000000974 3 9 0.000002209 0.000002646 0.000001216 4 8 0.000000739 0.000000826 0.000000363 5 7 -0.000001694 0.000001052 0.000000485 6 7 -0.000002371 0.000001594 0.000001190 7 7 -0.000002588 0.000002245 0.000001820 8 7 0.000000108 -0.000000876 -0.000000442 9 7 0.000000124 0.000002019 0.000001218 10 6 -0.000002563 0.000002141 0.000002265 11 6 -0.000002787 0.000000828 0.000001432 12 6 -0.000001747 -0.000000748 -0.000000078 13 6 0.000000112 0.000000389 -0.000000624 14 6 0.000000600 -0.000001580 -0.000000865 15 6 0.000002528 -0.000000908 -0.000000954 16 6 0.000000536 -0.000001787 -0.000001139 17 6 -0.000000375 -0.000002517 -0.000001553 18 6 0.000000403 -0.000001446 -0.000001131 19 6 0.000000125 0.000001312 0.000000928 20 6 0.000000103 -0.000000683 -0.000000364 21 6 -0.000000736 -0.000001071 -0.000000868 22 6 -0.000000392 -0.000000469 -0.000000164 23 6 -0.000000115 0.000000811 0.000000396 24 6 0.000000818 0.000001034 0.000000660 25 6 0.000000523 0.000000557 0.000000246 26 6 0.000000412 0.000000089 0.000000130 27 6 0.000001205 0.000001356 0.000000488 28 6 0.000001326 0.000001478 0.000001108 29 6 0.000001205 0.000000890 0.000000240 30 6 0.000000506 -0.000000201 -0.000000309 31 6 -0.000000086 -0.000000608 -0.000000005 32 1 -0.000002967 0.000003118 0.000002432 33 1 -0.000002275 0.000000668 0.000000867 34 1 0.000000573 0.000000193 0.000000457 35 1 0.000000297 -0.000001925 -0.000001363 36 1 -0.000000706 -0.000003133 -0.000001850 37 1 -0.000001286 -0.000001885 -0.000000949 38 1 -0.000001199 -0.000000674 -0.000000224 39 1 0.000001336 0.000001919 0.000001007 40 1 0.000001296 0.000000680 0.000000219 41 1 0.000001437 0.000001861 0.000000830 42 1 0.000001328 0.000001164 0.000000489 43 1 0.000000159 -0.000000798 -0.000000597 44 1 -0.000001874 -0.000000961 -0.000000367 45 1 -0.000001567 -0.000000624 -0.000000071 46 1 0.000002619 -0.000000452 -0.000000790 47 1 0.000002632 -0.000002005 -0.000001731 48 1 0.000002577 -0.000000939 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000090 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= 2.05D-11 DEPred=-2.22D-11 R=-9.21D-01 Trust test=-9.21D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00313 0.00370 0.00493 0.00746 Eigenvalues --- 0.00896 0.01024 0.01372 0.01524 0.01651 Eigenvalues --- 0.01806 0.01889 0.02053 0.02064 0.02125 Eigenvalues --- 0.02132 0.02150 0.02168 0.02176 0.02182 Eigenvalues --- 0.02194 0.02203 0.02206 0.02217 0.02226 Eigenvalues --- 0.02230 0.02240 0.02245 0.02281 0.02339 Eigenvalues --- 0.02475 0.02488 0.02530 0.03179 0.04627 Eigenvalues --- 0.04753 0.04906 0.05183 0.05466 0.05555 Eigenvalues --- 0.05634 0.05972 0.06049 0.06710 0.07017 Eigenvalues --- 0.07196 0.08449 0.08494 0.09435 0.12496 Eigenvalues --- 0.14783 0.15482 0.15809 0.15909 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16043 0.16057 0.16145 0.16704 0.18361 Eigenvalues --- 0.19099 0.20493 0.20758 0.22034 0.22142 Eigenvalues --- 0.22580 0.22917 0.23304 0.23557 0.23892 Eigenvalues --- 0.24158 0.24701 0.24915 0.24963 0.25001 Eigenvalues --- 0.25118 0.25283 0.25512 0.25822 0.26624 Eigenvalues --- 0.27120 0.28626 0.29476 0.30118 0.30459 Eigenvalues --- 0.32197 0.33322 0.34431 0.34454 0.34574 Eigenvalues --- 0.34680 0.34773 0.34879 0.34958 0.35292 Eigenvalues --- 0.35361 0.35389 0.35426 0.35439 0.35462 Eigenvalues --- 0.35651 0.35892 0.35916 0.36454 0.36794 Eigenvalues --- 0.41012 0.41084 0.41701 0.41895 0.42303 Eigenvalues --- 0.43045 0.43710 0.45365 0.46227 0.46466 Eigenvalues --- 0.46774 0.46872 0.47064 0.47323 0.47342 Eigenvalues --- 0.47851 0.48224 0.49754 0.50929 0.52207 Eigenvalues --- 0.52558 0.54146 0.54473 0.56482 0.59562 Eigenvalues --- 0.64031 0.67385 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.90817192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27051399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15103 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 0.00000 0.00000 -0.00000 -0.00000 1.91675 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 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0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-9.126221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984239 6.706256 2 9 0 -2.014385 10.796717 2.824223 3 9 0 2.463637 9.476481 0.054192 4 8 0 1.049207 8.394193 4.507265 5 7 0 1.083066 11.159939 5.095573 6 7 0 2.108611 10.875447 5.924739 7 7 0 2.701052 12.489807 4.454102 8 7 0 -0.529422 7.361499 6.476579 9 7 0 3.815000 4.264360 11.912648 10 6 0 3.051118 11.699777 5.501917 11 6 0 1.454266 12.114831 4.224524 12 6 0 -0.144477 10.404083 5.144578 13 6 0 -0.084108 9.167650 4.204791 14 6 0 -1.387658 8.321987 4.372561 15 6 0 -1.376610 7.099724 3.447342 16 6 0 -1.519675 7.874205 5.800047 17 6 0 -2.201420 7.296691 8.061918 18 6 0 -0.888163 7.035725 7.764609 19 6 0 3.016109 4.736568 11.211098 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089846 6.417368 10.052414 22 6 0 0.857284 5.852940 10.892014 23 6 0 2.034550 5.316113 10.349400 24 6 0 2.251876 5.351109 8.964620 25 6 0 1.295169 5.914846 8.134208 26 6 0 0.062803 9.644540 2.768814 27 6 0 1.203590 9.323566 2.033320 28 6 0 1.350485 9.800579 0.738709 29 6 0 0.394067 10.599768 0.128402 30 6 0 -0.749451 10.926335 0.851618 31 6 0 -0.894095 10.448236 2.145018 32 1 0 4.024330 11.735879 5.972615 33 1 0 0.793103 12.501576 3.462208 34 1 0 0.850104 7.942040 5.352279 35 1 0 -2.242515 8.956700 4.125365 36 1 0 -2.739551 7.104371 8.979585 37 1 0 -0.985671 6.851936 10.484633 38 1 0 0.697506 5.832521 11.965099 39 1 0 3.163852 4.934727 8.549110 40 1 0 1.454585 5.937088 7.061523 41 1 0 1.972571 8.706204 2.480959 42 1 0 0.543261 10.955765 -0.885247 43 1 0 -1.529948 11.547882 0.425560 44 1 0 -0.974895 11.057103 4.874058 45 1 0 -0.276500 10.078913 6.177713 46 1 0 -0.498334 6.482900 3.651038 47 1 0 -2.273695 6.494701 3.601343 48 1 0 -1.346463 7.412722 2.400440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414212 3.858130 5.491405 2.827827 0.000000 6 N 5.917881 5.159311 6.045368 3.047653 1.349146 7 N 7.604111 5.268625 5.338138 4.416500 2.190414 8 N 2.553794 5.229296 7.394499 2.727036 4.351488 9 N 9.344854 12.619544 13.023647 8.918792 10.073976 10 C 7.198380 5.800421 5.913196 3.990472 2.080810 11 C 6.559023 3.966082 5.037002 3.753286 1.344743 12 C 4.052474 3.005788 5.794371 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900308 2.441652 3.831605 15 C 3.744802 3.802998 5.648888 2.946808 5.025139 16 C 1.735294 4.200160 7.172790 2.922469 4.250482 17 C 1.714943 6.302271 9.520395 4.940308 5.874669 18 C 2.541743 6.310376 8.754564 4.026056 5.293264 19 C 8.184122 11.505258 12.134602 7.885956 9.077224 20 C 3.979970 7.583782 9.424362 4.683585 5.987953 21 C 4.700469 8.667715 10.763033 5.996162 6.959740 22 C 6.075080 9.888209 11.539879 6.874578 7.862185 23 C 6.759610 10.151806 11.112339 6.676527 7.915701 24 C 6.290313 9.249870 9.821368 5.529448 7.076592 25 C 4.973014 7.936104 8.907145 4.400270 6.065418 26 C 5.254805 2.375982 3.627867 2.357662 2.958239 27 C 6.423557 3.626439 2.351181 2.647257 3.572700 28 C 7.602492 4.082157 1.346369 4.033696 4.571831 29 C 7.848439 3.620342 2.355929 4.946535 5.045919 30 C 6.926561 2.346919 3.614125 4.796944 4.628591 31 C 5.593915 1.355657 4.073110 3.684525 3.622356 32 H 7.993145 6.874625 6.524444 4.708022 3.122810 33 H 6.729289 3.345976 4.853500 4.245977 2.133529 34 H 4.077173 4.769229 5.746976 0.978843 3.236518 35 H 2.858949 2.265100 6.244397 3.361204 4.105491 36 H 2.451057 7.214414 10.600128 6.001665 6.793054 37 H 4.426903 8.677640 11.295135 6.499863 7.202815 38 H 6.776671 10.749568 12.580436 7.893361 8.701749 39 H 7.115664 9.692853 9.658233 5.725046 7.416864 40 H 4.911200 7.321507 7.915060 3.567342 5.592957 41 H 6.561679 4.514852 2.593004 2.248526 3.694353 42 H 8.887259 4.508549 2.599744 5.991395 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365386 44 H 4.108783 2.313043 6.128049 3.364909 2.072401 45 H 3.472711 3.844656 6.735635 2.717752 2.046476 46 H 4.221846 4.646617 5.538240 2.604045 5.144143 47 H 3.518543 4.379326 6.626885 3.933248 5.938435 48 H 4.646058 3.475217 4.927559 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389517 0.000000 9 N 9.081481 11.159246 7.616898 0.000000 10 C 1.321597 1.358164 5.708843 9.847153 0.000000 11 C 2.203400 1.322039 5.621471 11.238782 2.086609 12 C 2.430482 3.595002 3.343610 9.958938 3.466748 13 C 3.268456 4.342349 2.936241 9.932591 4.233656 14 C 4.599272 5.839086 2.466981 10.019226 5.691014 15 C 5.704414 6.833293 3.156348 10.327319 6.707201 16 C 4.710356 6.397647 1.304286 8.879957 5.967917 17 C 5.995948 8.001189 2.305011 7.760185 7.316415 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151992 10.289265 6.471223 1.163349 9.004569 20 C 5.574096 7.803864 2.454857 5.389471 6.796527 21 C 6.461066 8.718069 3.724406 4.831536 7.646994 22 C 7.173926 9.428372 4.867728 3.509041 8.249337 23 C 7.105581 9.309169 5.075066 2.592284 8.079768 24 C 6.307115 8.456213 4.238825 3.509309 7.275623 25 C 5.490993 7.664842 2.858264 4.832211 6.593766 26 C 3.957313 4.230378 4.394374 11.253223 4.541352 27 C 4.286087 4.257659 5.157091 11.402463 4.592483 28 C 5.350235 4.781227 6.512013 12.711431 5.402524 29 C 6.050883 5.254152 7.185998 13.809730 6.094637 30 C 5.823030 5.227649 6.663082 13.695347 6.055397 31 C 4.846137 4.735501 5.331356 12.482889 5.329149 32 H 2.100622 2.150663 6.334496 9.547324 1.081666 33 H 3.230931 2.150410 6.103761 12.181688 3.146732 34 H 3.242904 4.991485 1.871943 8.084206 4.357459 35 H 5.084450 6.085209 3.317764 10.924894 6.118980 36 H 6.859866 8.892867 3.349003 7.722090 8.169687 37 H 6.823185 9.041285 4.065995 5.637484 8.038948 38 H 7.994264 10.234683 5.828120 3.490079 9.040846 39 H 6.579743 8.605958 4.881074 3.490956 7.420512 40 H 5.109541 7.161735 2.511452 5.648274 6.179796 41 H 4.072315 4.328930 4.902366 10.586846 4.387589 42 H 6.988038 5.959697 8.262317 14.807610 6.902084 43 H 6.628142 5.917580 7.425745 14.614081 6.839492 44 H 3.262658 3.967567 4.052655 10.891566 4.125047 45 H 2.527293 4.201078 2.745475 9.134489 3.762571 46 H 5.591095 6.853023 2.959152 9.580238 6.575726 47 H 6.617681 7.836875 3.472867 10.541557 7.684961 48 H 6.028986 6.810044 4.157534 11.270980 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811125 3.913764 2.553549 1.532997 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732629 4.781311 3.914690 4.691847 18 C 6.619403 4.331682 4.226573 3.661960 4.345281 19 C 10.280580 8.883282 8.850660 8.888981 9.228023 20 C 7.320898 5.299314 5.225560 4.916104 5.463689 21 C 8.295159 6.323269 6.462104 6.129650 6.763752 22 C 9.166411 7.399288 7.522798 7.323880 7.871970 23 C 9.169154 7.597747 7.555082 7.514611 7.902891 24 C 8.297748 6.772575 6.532900 6.569575 6.831100 25 C 7.331491 5.582447 5.284266 5.209786 5.523500 26 C 3.187099 2.502823 1.520209 2.534756 3.001399 27 C 3.557439 3.558753 2.529379 3.631773 3.688138 28 C 4.185384 4.691568 3.804258 4.784197 4.697697 29 C 4.494180 5.048796 4.347017 5.135729 5.138187 30 C 4.200642 4.366721 3.844402 4.425718 4.666269 31 C 3.551997 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595789 7.552555 33 H 1.080664 2.847613 3.526469 4.801398 5.821330 34 H 4.364520 2.663454 1.921354 2.472202 3.049022 35 H 4.863108 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697662 37 H 8.534654 6.468504 6.753649 6.299212 7.052496 38 H 9.997830 8.253946 8.482712 8.257844 8.857762 39 H 8.554451 7.242219 6.880407 7.045093 7.164569 40 H 6.798020 5.117199 4.578758 4.582205 4.736000 41 H 3.863599 3.802572 2.722950 3.875167 3.838188 42 H 5.318188 6.093941 5.431337 6.189489 6.109524 43 H 4.864062 5.049449 4.694523 5.099556 5.379664 44 H 2.727912 1.090509 2.193502 2.811180 4.225843 45 H 3.309903 1.091116 2.181705 2.753186 4.188166 46 H 5.988337 4.210885 2.772383 2.166502 1.092398 47 H 6.772880 4.711518 3.507577 2.172282 1.092946 48 H 5.768985 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610157 5.692781 0.000000 20 C 3.590448 2.535615 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532190 4.942874 3.760027 2.451199 2.424731 25 C 4.148583 3.760433 2.481917 3.717153 1.402991 26 C 3.850545 6.217399 5.715611 10.202076 6.705109 27 C 4.868783 7.214313 6.515928 10.419088 7.308477 28 C 6.129101 8.515567 7.875229 11.751147 8.693061 29 C 6.577131 8.977056 8.523976 12.809308 9.494953 30 C 5.864785 8.201888 7.933822 12.641657 9.044853 31 C 4.514003 6.830157 6.574577 11.406431 7.713089 32 H 6.758572 7.926634 7.031022 8.800486 7.105354 33 H 5.676883 7.564081 7.156314 11.192962 8.008631 34 H 2.412664 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611639 2.942258 37 H 4.824473 2.746889 2.727970 4.584406 2.163211 38 H 6.862378 5.077636 4.648244 2.673116 3.409002 39 H 6.175217 5.882379 4.631249 2.673439 3.409762 40 H 3.766957 4.026871 2.681381 4.593319 2.152995 41 H 4.889208 7.110277 6.236286 9.646882 6.839749 42 H 7.644925 10.048575 9.603941 13.824433 10.567570 43 H 6.510079 8.765698 8.639044 13.542100 9.826069 44 H 3.359328 5.080110 4.953210 9.799763 6.063423 45 H 2.559073 3.872507 3.486168 8.044681 4.415589 46 H 2.756284 4.797773 4.168818 8.517951 5.050227 47 H 2.702938 4.532675 4.420993 9.432997 5.596843 48 H 3.435156 5.726845 5.396894 10.189285 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949208 7.849433 6.649571 27 C 8.626982 9.520590 9.268622 8.057434 6.989177 28 C 10.013280 10.904894 10.627500 9.395526 8.354364 29 C 10.780197 11.772947 11.622262 10.444071 9.319517 30 C 10.267449 11.363561 11.376868 10.291352 9.073677 31 C 8.911881 10.034641 10.110763 9.076608 7.823995 32 H 7.864970 8.296965 8.020526 7.270417 6.782715 33 H 9.012657 9.970481 10.030228 9.139679 8.091024 34 H 5.029850 5.920562 5.767982 4.661212 3.470839 35 H 6.797948 8.064094 8.383660 7.524508 6.151333 36 H 2.940047 4.261536 5.278855 5.290415 4.290524 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951583 8.567901 7.305652 6.341119 42 H 11.858764 12.839054 12.658866 11.460864 10.359865 43 H 11.003290 12.152280 12.248395 11.207932 9.956688 44 H 7.008981 8.164312 8.484992 7.726779 6.498044 45 H 5.334329 6.431870 6.740043 6.042488 4.861838 46 H 6.414730 7.393665 7.255683 6.089233 4.861908 47 H 6.811130 7.960451 8.092361 7.110087 5.798266 48 H 7.818089 8.910458 8.888924 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507425 5.412381 6.187779 6.973119 7.047621 33 H 3.029322 3.508556 3.876017 3.858804 3.417023 34 H 3.192591 3.612348 4.998958 5.878808 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101966 36 H 7.271817 8.289981 9.586969 10.019022 9.199552 37 H 8.272351 9.073396 10.446778 11.099614 10.461908 38 H 9.975269 10.539628 11.924920 12.764251 12.310569 39 H 8.075312 8.096917 9.379083 10.520110 10.510219 40 H 5.840343 6.067458 7.410491 8.422199 8.265185 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030875 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330039 3.685504 4.786104 5.491261 5.257750 47 H 4.009216 4.748966 5.679629 6.002486 5.433570 48 H 2.665096 3.207627 3.966956 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363916 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985353 4.936090 0.000000 35 H 2.822179 7.099965 4.713905 3.478382 0.000000 36 H 7.829333 8.731713 8.488281 5.171524 5.219350 37 H 9.082453 8.325341 9.186780 5.558728 6.815422 38 H 10.966860 9.045841 10.806692 6.942820 8.936758 39 H 9.374333 7.323552 9.420946 4.961561 8.060682 40 H 7.073809 6.435470 7.515659 2.703099 5.604251 41 H 3.371247 5.057698 4.093757 3.176218 4.531420 42 H 3.392061 7.730245 4.620857 6.934221 6.071494 43 H 2.137771 7.852081 3.940474 6.552809 4.572804 44 H 2.797304 5.163314 2.684332 3.641831 2.564975 45 H 4.096395 4.613538 3.793061 2.552803 3.055603 46 H 4.260119 7.310129 6.158565 2.615644 3.063795 47 H 4.433353 8.529829 6.745899 3.862471 2.517341 48 H 3.079646 7.765019 5.621523 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324863 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304192 4.963918 4.307886 0.000000 40 H 4.757341 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732028 9.991635 7.243318 5.377535 42 H 11.087155 12.184138 13.834841 11.494672 9.442922 43 H 9.714900 11.114545 13.068584 11.478574 9.188278 44 H 5.966025 7.011569 8.965269 8.253407 6.074696 45 H 4.771269 5.428247 7.243920 6.627383 4.575204 46 H 5.814009 6.860882 8.424763 6.308689 3.967771 47 H 5.432698 7.011869 8.900502 7.515373 5.117016 48 H 6.732082 8.111648 9.907449 8.018076 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509777 0.000000 45 H 4.539674 7.164236 6.067641 1.773169 0.000000 46 H 3.523853 6.455178 6.092781 4.758805 4.400523 47 H 4.916989 6.925736 6.014432 4.911435 4.844899 48 H 3.563083 5.188444 4.586215 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677174114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133111129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 755. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000076 -0.000003070 -0.000001816 2 9 -0.000000464 -0.000001586 -0.000001027 3 9 0.000002171 0.000002614 0.000001254 4 8 0.000000724 0.000000835 0.000000198 5 7 -0.000002022 0.000000860 0.000000789 6 7 -0.000002169 0.000001423 0.000001405 7 7 -0.000002780 0.000002244 0.000001971 8 7 0.000000327 -0.000000882 -0.000000892 9 7 -0.000000008 0.000002048 0.000001112 10 6 -0.000002803 0.000002219 0.000001901 11 6 -0.000002328 0.000000994 0.000001097 12 6 -0.000001615 -0.000000541 -0.000000019 13 6 0.000000068 0.000000082 -0.000000249 14 6 0.000000711 -0.000001503 -0.000000897 15 6 0.000002401 -0.000000953 -0.000001023 16 6 0.000000457 -0.000001624 -0.000001106 17 6 -0.000000547 -0.000002485 -0.000001528 18 6 -0.000000012 -0.000001330 -0.000000828 19 6 0.000000297 0.000001291 0.000001049 20 6 0.000000079 -0.000000731 -0.000000408 21 6 -0.000000718 -0.000001025 -0.000000540 22 6 -0.000000562 -0.000000471 -0.000000195 23 6 -0.000000010 0.000000737 0.000000373 24 6 0.000000809 0.000001121 0.000000664 25 6 0.000000762 0.000000398 0.000000110 26 6 0.000000474 0.000000104 0.000000192 27 6 0.000001247 0.000001219 0.000000608 28 6 0.000001376 0.000001600 0.000000802 29 6 0.000001119 0.000000892 0.000000317 30 6 0.000000499 -0.000000245 -0.000000188 31 6 0.000000029 -0.000000443 -0.000000373 32 1 -0.000002986 0.000003078 0.000002474 33 1 -0.000002315 0.000000704 0.000000810 34 1 0.000000547 0.000000315 0.000000278 35 1 0.000000329 -0.000002008 -0.000001327 36 1 -0.000000684 -0.000003160 -0.000001887 37 1 -0.000001330 -0.000001907 -0.000000965 38 1 -0.000001244 -0.000000700 -0.000000222 39 1 0.000001354 0.000001953 0.000000986 40 1 0.000001325 0.000000751 0.000000153 41 1 0.000001484 0.000001811 0.000000924 42 1 0.000001351 0.000001137 0.000000507 43 1 0.000000173 -0.000000830 -0.000000552 44 1 -0.000001831 -0.000000951 -0.000000290 45 1 -0.000001600 -0.000000624 -0.000000055 46 1 0.000002690 -0.000000439 -0.000000770 47 1 0.000002699 -0.000001963 -0.000001726 48 1 0.000002600 -0.000000959 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001348 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 0.000000058 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= -3.64D-11 DEPred=-9.13D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00311 0.00350 0.00440 0.00775 Eigenvalues --- 0.00875 0.01016 0.01337 0.01551 0.01650 Eigenvalues --- 0.01806 0.01887 0.02049 0.02064 0.02125 Eigenvalues --- 0.02134 0.02147 0.02168 0.02174 0.02184 Eigenvalues --- 0.02194 0.02202 0.02207 0.02217 0.02225 Eigenvalues --- 0.02231 0.02241 0.02245 0.02281 0.02336 Eigenvalues --- 0.02474 0.02488 0.02531 0.03191 0.04635 Eigenvalues --- 0.04752 0.04898 0.05178 0.05499 0.05553 Eigenvalues --- 0.05635 0.05956 0.06050 0.06727 0.07049 Eigenvalues --- 0.07284 0.08465 0.08500 0.09452 0.12518 Eigenvalues --- 0.14965 0.15508 0.15784 0.15902 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16013 Eigenvalues --- 0.16039 0.16059 0.16150 0.16714 0.18365 Eigenvalues --- 0.19138 0.20326 0.20839 0.22013 0.22044 Eigenvalues --- 0.22518 0.22929 0.23342 0.23561 0.23882 Eigenvalues --- 0.24132 0.24713 0.24911 0.24965 0.25005 Eigenvalues --- 0.25155 0.25326 0.25583 0.25832 0.26672 Eigenvalues --- 0.27489 0.28650 0.29541 0.30085 0.30480 Eigenvalues --- 0.32084 0.33328 0.34440 0.34461 0.34577 Eigenvalues --- 0.34665 0.34768 0.34854 0.34976 0.35294 Eigenvalues --- 0.35361 0.35388 0.35425 0.35443 0.35459 Eigenvalues --- 0.35655 0.35897 0.35922 0.36485 0.36801 Eigenvalues --- 0.40948 0.41118 0.41727 0.42109 0.42300 Eigenvalues --- 0.42999 0.43837 0.45366 0.46202 0.46499 Eigenvalues --- 0.46773 0.47028 0.47075 0.47312 0.47349 Eigenvalues --- 0.47850 0.48180 0.49586 0.50478 0.52245 Eigenvalues --- 0.52589 0.54142 0.54434 0.56338 0.59496 Eigenvalues --- 0.64239 0.67305 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.42071104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24769198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.076184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984238 6.706259 2 9 0 -2.014384 10.796727 2.824222 3 9 0 2.463627 9.476460 0.054187 4 8 0 1.049204 8.394198 4.507265 5 7 0 1.083073 11.159940 5.095572 6 7 0 2.108612 10.875450 5.924746 7 7 0 2.701069 12.489793 4.454097 8 7 0 -0.529424 7.361506 6.476583 9 7 0 3.815005 4.264365 11.912647 10 6 0 3.051125 11.699771 5.501921 11 6 0 1.454283 12.114820 4.224515 12 6 0 -0.144474 10.404089 5.144578 13 6 0 -0.084110 9.167656 4.204792 14 6 0 -1.387661 8.321994 4.372565 15 6 0 -1.376616 7.099731 3.447346 16 6 0 -1.519676 7.874212 5.800051 17 6 0 -2.201423 7.296687 8.061919 18 6 0 -0.888165 7.035726 7.764611 19 6 0 3.016113 4.736572 11.211097 20 6 0 0.111774 6.450665 8.664174 21 6 0 -0.089862 6.417333 10.052412 22 6 0 0.857269 5.852906 10.892011 23 6 0 2.034553 5.316116 10.349399 24 6 0 2.251894 5.351148 8.964623 25 6 0 1.295185 5.914882 8.134212 26 6 0 0.062800 9.644542 2.768814 27 6 0 1.203584 9.323560 2.033319 28 6 0 1.350478 9.800566 0.738705 29 6 0 0.394062 10.599757 0.128398 30 6 0 -0.749453 10.926333 0.851614 31 6 0 -0.894096 10.448240 2.145017 32 1 0 4.024334 11.735872 5.972624 33 1 0 0.793125 12.501561 3.462192 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242518 8.956708 4.125371 36 1 0 -2.739557 7.104364 8.979584 37 1 0 -0.985702 6.851872 10.484631 38 1 0 0.697478 5.832460 11.965094 39 1 0 3.163884 4.934794 8.549114 40 1 0 1.454614 5.937151 7.061529 41 1 0 1.972563 8.706196 2.480958 42 1 0 0.543256 10.955750 -0.885253 43 1 0 -1.529948 11.547881 0.425555 44 1 0 -0.974889 11.057113 4.874061 45 1 0 -0.276495 10.078920 6.177714 46 1 0 -0.498340 6.482907 3.651041 47 1 0 -2.273701 6.494710 3.601349 48 1 0 -1.346470 7.412730 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622003 4.241503 4.796018 0.000000 5 N 5.414221 3.858133 5.491411 2.827823 0.000000 6 N 5.917886 5.159316 6.045384 3.047656 1.349146 7 N 7.604121 5.268630 5.338142 4.416491 2.190414 8 N 2.553794 5.229301 7.394494 2.727036 4.351486 9 N 9.344855 12.619548 13.023641 8.918792 10.073972 10 C 7.198386 5.800426 5.913211 3.990470 2.080810 11 C 6.559035 3.966086 5.036998 3.753274 1.344743 12 C 4.052484 3.005791 5.794374 2.422953 1.442423 13 C 4.016684 2.878507 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900305 2.441652 3.831605 15 C 3.744798 3.803000 5.648879 2.946807 5.025137 16 C 1.735294 4.200166 7.172786 2.922469 4.250483 17 C 1.714943 6.302280 9.520393 4.940311 5.874679 18 C 2.541743 6.310383 8.754560 4.026058 5.293268 19 C 8.184123 11.505262 12.134596 7.885957 9.077221 20 C 3.979970 7.583788 9.424358 4.683587 5.987955 21 C 4.700469 8.667733 10.763041 5.996175 6.959767 22 C 6.075079 9.888224 11.539885 6.874590 7.862207 23 C 6.759611 10.151811 11.112333 6.676528 7.915699 24 C 6.290315 9.249864 9.821349 5.529436 7.076565 25 C 4.973016 7.936098 8.907126 4.400256 6.065390 26 C 5.254808 2.375983 3.627867 2.357660 2.958241 27 C 6.423556 3.626439 2.351181 2.647254 3.572703 28 C 7.602492 4.082157 1.346369 4.033693 4.571836 29 C 7.848441 3.620342 2.355929 4.946532 5.045925 30 C 6.926566 2.346919 3.614125 4.796942 4.628596 31 C 5.593920 1.355658 4.073110 3.684524 3.622360 32 H 7.993150 6.874631 6.524465 4.708022 3.122810 33 H 6.729304 3.345979 4.853483 4.245961 2.133530 34 H 4.077174 4.769231 5.746971 0.978843 3.236515 35 H 2.858950 2.265106 6.244396 3.361204 4.105493 36 H 2.451056 7.214424 10.600126 6.001668 6.793066 37 H 4.426902 8.677669 11.295153 6.499886 7.202863 38 H 6.776670 10.749590 12.580450 7.893378 8.701785 39 H 7.115666 9.692839 9.658203 5.725024 7.416817 40 H 4.911203 7.321489 7.915027 3.567310 5.592902 41 H 6.561676 4.514853 2.593004 2.248523 3.694355 42 H 8.887261 4.508549 2.599744 5.991392 6.008607 43 H 7.368480 2.559787 4.514127 5.766983 5.365392 44 H 4.108795 2.313048 6.128054 3.364909 2.072402 45 H 3.472722 3.844660 6.735637 2.717750 2.046475 46 H 4.221841 4.646619 5.538228 2.604044 5.144140 47 H 3.518535 4.379329 6.626875 3.933247 5.938434 48 H 4.646054 3.475217 4.927549 3.337847 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428493 6.389512 0.000000 9 N 9.081474 11.159234 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847141 0.000000 11 C 2.203400 1.322039 5.621467 11.238773 2.086609 12 C 2.430481 3.595002 3.343611 9.958938 3.466748 13 C 3.268460 4.342346 2.936241 9.932592 4.233657 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704417 6.833288 3.156348 10.327320 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995953 8.001198 2.305011 7.760186 7.316421 18 C 5.206654 7.320447 1.376170 6.856126 6.510844 19 C 8.151986 10.289254 6.471223 1.163349 9.004558 20 C 5.574095 7.803862 2.454857 5.389471 6.796524 21 C 6.461092 8.718096 3.724410 4.831535 7.647020 22 C 7.173948 9.428394 4.867730 3.509040 8.249358 23 C 7.105577 9.309161 5.075067 2.592283 8.079760 24 C 6.307083 8.456173 4.238822 3.509310 7.275583 25 C 5.490959 7.664804 2.858260 4.832212 6.593726 26 C 3.957320 4.230378 4.394374 11.253222 4.541358 27 C 4.286098 4.257659 5.157088 11.402460 4.592493 28 C 5.350248 4.781231 6.512011 12.711427 5.402537 29 C 6.050896 5.254159 7.185996 13.809727 6.094650 30 C 5.823040 5.227656 6.663083 13.695347 6.055407 31 C 4.846144 4.735505 5.331358 12.482890 5.329156 32 H 2.100622 2.150663 6.334490 9.547309 1.081666 33 H 3.230931 2.150410 6.103757 12.181681 3.146732 34 H 3.242906 4.991477 1.871943 8.084207 4.357456 35 H 5.084452 6.085212 3.317764 10.924895 6.118982 36 H 6.859873 8.892879 3.349004 7.722093 8.169695 37 H 6.823233 9.041337 4.066001 5.637483 8.038999 38 H 7.994301 10.234723 5.828124 3.490078 9.040885 39 H 6.579689 8.605893 4.881070 3.490957 7.420447 40 H 5.109480 7.161667 2.511445 5.648274 6.179727 41 H 4.072327 4.328927 4.902361 10.586841 4.387597 42 H 6.988052 5.959706 8.262315 14.807606 6.902098 43 H 6.628151 5.917588 7.425747 14.614082 6.839502 44 H 3.262655 3.967570 4.052657 10.891566 4.125047 45 H 2.527288 4.201078 2.745475 9.134489 3.762567 46 H 5.591097 6.853014 2.959153 9.580240 6.575723 47 H 6.617682 7.836871 3.472867 10.541558 7.684960 48 H 6.028990 6.810039 4.157534 11.270981 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741739 2.544924 1.562861 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413826 2.953152 2.505733 1.501883 2.481030 17 C 7.162700 4.732638 4.781315 3.914690 4.691843 18 C 6.619406 4.331687 4.226575 3.661960 4.345280 19 C 10.280573 8.883283 8.850661 8.888981 9.228023 20 C 7.320898 5.299319 5.225562 4.916104 5.463688 21 C 8.295187 6.323293 6.462118 6.129655 6.763749 22 C 9.166433 7.399307 7.522809 7.323884 7.871966 23 C 9.169149 7.597749 7.555083 7.514612 7.902891 24 C 8.297715 6.772558 6.532889 6.569573 6.831104 25 C 7.331458 5.582429 5.284253 5.209782 5.523504 26 C 3.187094 2.502824 1.520208 2.534755 3.001396 27 C 3.557432 3.558755 2.529378 3.631770 3.688131 28 C 4.185381 4.691571 3.804258 4.784195 4.697689 29 C 4.494180 5.048799 4.347016 5.135728 5.138180 30 C 4.200644 4.366724 3.844402 4.425719 4.666266 31 C 3.551998 3.092127 2.557078 3.118734 3.625106 32 H 3.131238 4.454017 5.157546 6.595790 7.552555 33 H 1.080664 2.847614 3.526460 4.801394 5.821319 34 H 4.364510 2.663454 1.921354 2.472201 3.049020 35 H 4.863110 2.745084 2.170145 1.093045 2.158209 36 H 8.081067 5.685940 5.840138 4.953269 5.697657 37 H 8.534706 6.468545 6.753673 6.299220 7.052491 38 H 9.997868 8.253976 8.482729 8.257849 8.857758 39 H 8.554395 7.242189 6.880387 7.045087 7.164575 40 H 6.797959 5.117160 4.578732 4.582197 4.736008 41 H 3.863590 3.802573 2.722949 3.875163 3.838180 42 H 5.318189 6.093945 5.431337 6.189488 6.109517 43 H 4.864067 5.049453 4.694523 5.099557 5.379662 44 H 2.727917 1.090509 2.193504 2.811184 4.225846 45 H 3.309904 1.091116 2.181705 2.753187 4.188167 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850545 6.217402 5.715613 10.202076 6.705111 27 C 4.868780 7.214312 6.515926 10.419084 7.308475 28 C 6.129099 8.515567 7.875228 11.751143 8.693059 29 C 6.577130 8.977058 8.523976 12.809306 9.494953 30 C 5.864786 8.201893 7.933825 12.641658 9.044855 31 C 4.514006 6.830163 6.574581 11.406432 7.713092 32 H 6.758569 7.926637 7.031020 8.800472 7.105349 33 H 5.676883 7.564095 7.156319 11.192956 8.008633 34 H 2.412663 4.131638 3.108428 7.020855 3.706479 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889203 7.110274 6.236282 9.646877 6.839745 42 H 7.644924 10.048577 9.603941 13.824430 10.567569 43 H 6.510081 8.765705 8.639049 13.542101 9.826073 44 H 3.359332 5.080121 4.953216 9.799764 6.063428 45 H 2.559076 3.872519 3.486174 8.044681 4.415594 46 H 2.756284 4.797768 4.168816 8.517952 5.050226 47 H 2.702937 4.532668 4.420990 9.432997 5.596841 48 H 3.435155 5.726841 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849421 6.649558 27 C 8.626992 9.520598 9.268619 8.057418 6.989160 28 C 10.013290 10.904902 10.627496 9.395510 8.354347 29 C 10.780209 11.772957 11.622260 10.444057 9.319503 30 C 10.267464 11.363573 11.376868 10.291341 9.073666 31 C 8.911896 10.034654 10.110765 9.076598 7.823985 32 H 7.864995 8.296985 8.020515 7.270372 6.782673 33 H 9.012685 9.970504 10.030223 9.139648 8.090993 34 H 5.029863 5.920573 5.767983 4.661201 3.470826 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951590 8.567896 7.305634 6.341100 42 H 11.858776 12.839064 12.658864 11.460849 10.359850 43 H 11.003306 12.152294 12.248397 11.207922 9.956678 44 H 7.009005 8.164331 8.484994 7.726764 6.498028 45 H 5.334354 6.431891 6.740045 6.042471 4.861818 46 H 6.414725 7.393661 7.255683 6.089238 4.861913 47 H 6.811119 7.960442 8.092361 7.110095 5.798275 48 H 7.818087 8.910456 8.888925 7.764457 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507433 5.412394 6.187796 6.973135 7.047634 33 H 3.029308 3.508539 3.876002 3.858794 3.417017 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009114 5.062308 4.101969 36 H 7.271820 8.289981 9.586969 10.019024 9.199558 37 H 8.272375 9.073416 10.446799 11.099638 10.461934 38 H 9.975286 10.539643 11.924935 12.764269 12.310588 39 H 8.075291 8.096890 9.379055 10.520085 10.510198 40 H 5.840316 6.067427 7.410460 8.422172 8.265161 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977533 4.907893 4.960294 4.030881 45 H 3.453173 4.465110 5.683954 6.108612 5.413791 46 H 3.330036 3.685495 4.786094 5.491253 5.257745 47 H 4.009213 4.748960 5.679621 6.002480 5.433568 48 H 2.665093 3.207620 3.966947 4.283549 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363924 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985351 4.936079 0.000000 35 H 2.822182 7.099967 4.713907 3.478381 0.000000 36 H 7.829339 8.731718 8.488298 5.171527 5.219350 37 H 9.082479 8.325391 9.186831 5.558748 6.815431 38 H 10.966880 9.045880 10.806730 6.942835 8.936764 39 H 9.374314 7.323479 9.420894 4.961543 8.060675 40 H 7.073787 6.435398 7.515602 2.703066 5.604243 41 H 3.371247 5.057711 4.093738 3.176214 4.531418 42 H 3.392061 7.730263 4.620848 6.934218 6.071495 43 H 2.137771 7.852093 3.940474 6.552809 4.572808 44 H 2.797309 5.163312 2.684340 3.641832 2.564980 45 H 4.096398 4.613533 3.793064 2.552803 3.055604 46 H 4.260117 7.310128 6.158551 2.615642 3.063795 47 H 4.433353 8.529829 6.745891 3.862469 2.517341 48 H 3.079644 7.765022 5.621510 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991648 7.243289 5.377500 42 H 11.087157 12.184161 13.834858 11.494646 9.442894 43 H 9.714907 11.114572 13.068604 11.478554 9.188256 44 H 5.966038 7.011609 8.965298 8.253379 6.074662 45 H 4.771283 5.428292 7.243950 6.627352 4.575164 46 H 5.814003 6.860875 8.424757 6.308697 3.967783 47 H 5.432689 7.011852 8.900489 7.515388 5.117035 48 H 6.732077 8.111645 9.907447 8.018080 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956906 4.509784 0.000000 45 H 4.539674 7.164239 6.067645 1.773169 0.000000 46 H 3.523843 6.455170 6.092778 4.758807 4.400523 47 H 4.916981 6.925729 6.014431 4.911439 4.844899 48 H 3.563076 5.188436 4.586211 4.420225 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675895343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131832441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1104 584. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000222 -0.000002978 -0.000001870 2 9 -0.000000306 -0.000001661 -0.000000906 3 9 0.000002239 0.000002623 0.000001206 4 8 0.000000737 0.000000730 0.000000369 5 7 -0.000002030 0.000000947 0.000000621 6 7 -0.000002105 0.000001476 0.000001352 7 7 -0.000002722 0.000002104 0.000001822 8 7 0.000000272 -0.000000814 -0.000000551 9 7 0.000000024 0.000002031 0.000001124 10 6 -0.000002708 0.000002263 0.000002071 11 6 -0.000002538 0.000001061 0.000001360 12 6 -0.000001560 -0.000000688 -0.000000127 13 6 0.000000197 0.000000071 -0.000000299 14 6 0.000000761 -0.000001367 -0.000000882 15 6 0.000002316 -0.000001009 -0.000001009 16 6 0.000000357 -0.000001784 -0.000001153 17 6 -0.000000411 -0.000002470 -0.000001684 18 6 0.000000163 -0.000001521 -0.000000873 19 6 0.000000486 0.000001175 0.000001225 20 6 0.000000050 -0.000000656 -0.000000319 21 6 -0.000000767 -0.000001023 -0.000000822 22 6 -0.000000653 -0.000000351 -0.000000111 23 6 -0.000000185 0.000000824 0.000000371 24 6 0.000000761 0.000001098 0.000000326 25 6 0.000000700 0.000000451 0.000000148 26 6 0.000000388 0.000000193 0.000000005 27 6 0.000001322 0.000001282 0.000000445 28 6 0.000001226 0.000001571 0.000001033 29 6 0.000001222 0.000000892 0.000000225 30 6 0.000000559 -0.000000236 -0.000000272 31 6 -0.000000105 -0.000000545 -0.000000155 32 1 -0.000002989 0.000003089 0.000002457 33 1 -0.000002275 0.000000723 0.000000865 34 1 0.000000566 0.000000335 0.000000377 35 1 0.000000322 -0.000001914 -0.000001356 36 1 -0.000000632 -0.000003145 -0.000001852 37 1 -0.000001267 -0.000001875 -0.000000952 38 1 -0.000001207 -0.000000680 -0.000000170 39 1 0.000001404 0.000001877 0.000001001 40 1 0.000001315 0.000000669 0.000000234 41 1 0.000001410 0.000001879 0.000000881 42 1 0.000001343 0.000001155 0.000000504 43 1 0.000000124 -0.000000802 -0.000000556 44 1 -0.000001892 -0.000000978 -0.000000414 45 1 -0.000001673 -0.000000609 -0.000000063 46 1 0.000002688 -0.000000444 -0.000000783 47 1 0.000002702 -0.000001989 -0.000001749 48 1 0.000002596 -0.000000977 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000078 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= 3.32D-11 DEPred=-1.08D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00229 0.00308 0.00355 0.00509 0.00694 Eigenvalues --- 0.00884 0.00998 0.01395 0.01532 0.01650 Eigenvalues --- 0.01806 0.01889 0.02048 0.02064 0.02125 Eigenvalues --- 0.02133 0.02151 0.02169 0.02180 0.02183 Eigenvalues --- 0.02195 0.02202 0.02209 0.02217 0.02227 Eigenvalues --- 0.02231 0.02241 0.02246 0.02284 0.02341 Eigenvalues --- 0.02476 0.02493 0.02533 0.03186 0.04642 Eigenvalues --- 0.04739 0.04909 0.05180 0.05470 0.05546 Eigenvalues --- 0.05635 0.05991 0.06103 0.06709 0.07063 Eigenvalues --- 0.07203 0.08441 0.08501 0.09417 0.12502 Eigenvalues --- 0.14724 0.15578 0.15806 0.15916 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16010 Eigenvalues --- 0.16030 0.16077 0.16155 0.16711 0.18363 Eigenvalues --- 0.19149 0.20488 0.20871 0.22031 0.22195 Eigenvalues --- 0.22603 0.22941 0.23325 0.23554 0.23899 Eigenvalues --- 0.24188 0.24708 0.24944 0.24964 0.25011 Eigenvalues --- 0.25147 0.25339 0.25605 0.25829 0.26702 Eigenvalues --- 0.27186 0.28677 0.29520 0.30072 0.30456 Eigenvalues --- 0.31851 0.33325 0.34430 0.34472 0.34582 Eigenvalues --- 0.34662 0.34747 0.34844 0.34954 0.35291 Eigenvalues --- 0.35361 0.35390 0.35413 0.35433 0.35454 Eigenvalues --- 0.35657 0.35897 0.35920 0.36479 0.36825 Eigenvalues --- 0.41019 0.41237 0.41753 0.42131 0.42316 Eigenvalues --- 0.43000 0.43717 0.45367 0.46226 0.46432 Eigenvalues --- 0.46768 0.46971 0.47084 0.47200 0.47348 Eigenvalues --- 0.47842 0.48152 0.49451 0.50591 0.52307 Eigenvalues --- 0.52677 0.54083 0.54365 0.56250 0.59496 Eigenvalues --- 0.64115 0.67297 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.75782113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28753154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28371 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58913 -0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54023 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 0.00000 3.14000 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? 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=-1.443526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984249 6.706259 2 9 0 -2.014386 10.796715 2.824221 3 9 0 2.463638 9.476481 0.054192 4 8 0 1.049208 8.394195 4.507266 5 7 0 1.083064 11.159941 5.095573 6 7 0 2.108606 10.875452 5.924744 7 7 0 2.701050 12.489810 4.454105 8 7 0 -0.529422 7.361497 6.476578 9 7 0 3.814999 4.264352 11.912645 10 6 0 3.051113 11.699783 5.501923 11 6 0 1.454266 12.114831 4.224523 12 6 0 -0.144479 10.404083 5.144577 13 6 0 -0.084108 9.167651 4.204790 14 6 0 -1.387657 8.321985 4.372561 15 6 0 -1.376607 7.099722 3.447343 16 6 0 -1.519674 7.874205 5.800047 17 6 0 -2.201417 7.296700 8.061921 18 6 0 -0.888162 7.035728 7.764609 19 6 0 3.016108 4.736562 11.211096 20 6 0 0.111776 6.450665 8.664173 21 6 0 -0.089843 6.417370 10.052414 22 6 0 0.857286 5.852940 10.892014 23 6 0 2.034550 5.316110 10.349398 24 6 0 2.251874 5.351104 8.964618 25 6 0 1.295167 5.914842 8.134207 26 6 0 0.062803 9.644539 2.768814 27 6 0 1.203590 9.323566 2.033320 28 6 0 1.350485 9.800578 0.738708 29 6 0 0.394066 10.599766 0.128401 30 6 0 -0.749452 10.926333 0.851616 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024323 11.735887 5.972625 33 1 0 0.793105 12.501573 3.462204 34 1 0 0.850103 7.942039 5.352279 35 1 0 -2.242515 8.956697 4.125363 36 1 0 -2.739548 7.104385 8.979590 37 1 0 -0.985667 6.851940 10.484634 38 1 0 0.697509 5.832522 11.965099 39 1 0 3.163848 4.934718 8.549107 40 1 0 1.454582 5.937083 7.061521 41 1 0 1.972572 8.706205 2.480959 42 1 0 0.543261 10.955764 -0.885248 43 1 0 -1.529949 11.547879 0.425558 44 1 0 -0.974897 11.057103 4.874057 45 1 0 -0.276501 10.078914 6.177712 46 1 0 -0.498330 6.482898 3.651041 47 1 0 -2.273692 6.494699 3.601343 48 1 0 -1.346458 7.412719 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241502 4.796022 0.000000 5 N 5.414204 3.858130 5.491406 2.827826 0.000000 6 N 5.917872 5.159312 6.045374 3.047655 1.349146 7 N 7.604103 5.268627 5.338141 4.416500 2.190414 8 N 2.553794 5.229297 7.394499 2.727037 4.351489 9 N 9.344854 12.619546 13.023647 8.918792 10.073980 10 C 7.198371 5.800422 5.913204 3.990474 2.080810 11 C 6.559016 3.966084 5.037002 3.753284 1.344743 12 C 4.052466 3.005788 5.794371 2.422953 1.442423 13 C 4.016678 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900308 2.441653 3.831605 15 C 3.744806 3.802999 5.648888 2.946807 5.025139 16 C 1.735294 4.200159 7.172790 2.922469 4.250480 17 C 1.714943 6.302268 9.520394 4.940307 5.874663 18 C 2.541743 6.310375 8.754563 4.026055 5.293262 19 C 8.184122 11.505259 12.134602 7.885957 9.077228 20 C 3.979970 7.583782 9.424362 4.683585 5.987953 21 C 4.700469 8.667716 10.763033 5.996161 6.959739 22 C 6.075080 9.888209 11.539879 6.874578 7.862185 23 C 6.759610 10.151807 11.112339 6.676527 7.915703 24 C 6.290313 9.249871 9.821369 5.529449 7.076596 25 C 4.973014 7.936105 8.907145 4.400271 6.065422 26 C 5.254802 2.375982 3.627868 2.357662 2.958240 27 C 6.423555 3.626439 2.351181 2.647257 3.572701 28 C 7.602491 4.082157 1.346369 4.033697 4.571832 29 C 7.848437 3.620342 2.355929 4.946535 5.045920 30 C 6.926558 2.346919 3.614125 4.796944 4.628591 31 C 5.593912 1.355657 4.073110 3.684525 3.622357 32 H 7.993136 6.874627 6.524454 4.708025 3.122810 33 H 6.729283 3.345977 4.853494 4.245974 2.133529 34 H 4.077171 4.769229 5.746976 0.978843 3.236519 35 H 2.858949 2.265100 6.244396 3.361204 4.105492 36 H 2.451057 7.214410 10.600127 6.001663 6.793046 37 H 4.426903 8.677640 11.295134 6.499861 7.202812 38 H 6.776671 10.749569 12.580435 7.893360 8.701748 39 H 7.115664 9.692855 9.658234 5.725047 7.416870 40 H 4.911200 7.321507 7.915061 3.567345 5.592961 41 H 6.561678 4.514852 2.593004 2.248527 3.694354 42 H 8.887257 4.508549 2.599744 5.991395 6.008601 43 H 7.368471 2.559788 4.514127 5.766985 5.365387 44 H 4.108775 2.313042 6.128049 3.364909 2.072401 45 H 3.472703 3.844656 6.735635 2.717751 2.046475 46 H 4.221849 4.646619 5.538242 2.604045 5.144143 47 H 3.518550 4.379327 6.626885 3.933248 5.938435 48 H 4.646062 3.475219 4.927558 3.337847 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428498 6.389518 0.000000 9 N 9.081485 11.159250 7.616898 0.000000 10 C 1.321597 1.358164 5.708845 9.847157 0.000000 11 C 2.203400 1.322039 5.621472 11.238785 2.086609 12 C 2.430482 3.595002 3.343612 9.958942 3.466748 13 C 3.268458 4.342350 2.936242 9.932593 4.233658 14 C 4.599273 5.839087 2.466981 10.019226 5.691015 15 C 5.704416 6.833294 3.156345 10.327315 6.707203 16 C 4.710355 6.397646 1.304286 8.879957 5.967916 17 C 5.995939 8.001182 2.305011 7.760185 7.316406 18 C 5.206650 7.320444 1.376170 6.856125 6.510841 19 C 8.151996 10.289268 6.471223 1.163349 9.004572 20 C 5.574095 7.803863 2.454857 5.389471 6.796526 21 C 6.461063 8.718066 3.724407 4.831536 7.646991 22 C 7.173925 9.428371 4.867728 3.509041 8.249335 23 C 7.105584 9.309171 5.075066 2.592284 8.079771 24 C 6.307121 8.456217 4.238824 3.509310 7.275628 25 C 5.490998 7.664845 2.858263 4.832212 6.593770 26 C 3.957316 4.230381 4.394375 11.253224 4.541356 27 C 4.286092 4.257662 5.157091 11.402463 4.592489 28 C 5.350240 4.781231 6.512014 12.711432 5.402530 29 C 6.050887 5.254156 7.185998 13.809731 6.094643 30 C 5.823033 5.227653 6.663082 13.695349 6.055401 31 C 4.846140 4.735504 5.331356 12.482890 5.329153 32 H 2.100622 2.150663 6.334497 9.547329 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242908 4.991486 1.871943 8.084207 4.357462 35 H 5.084451 6.085211 3.317764 10.924895 6.118981 36 H 6.859855 8.892857 3.349004 7.722091 8.169675 37 H 6.823179 9.041280 4.065995 5.637484 8.038942 38 H 7.994262 10.234680 5.828120 3.490079 9.040843 39 H 6.579752 8.605965 4.881074 3.490957 7.420522 40 H 5.109549 7.161740 2.511451 5.648274 6.179803 41 H 4.072321 4.328932 4.902366 10.586846 4.387595 42 H 6.988043 5.959702 8.262317 14.807610 6.902090 43 H 6.628144 5.917583 7.425746 14.614083 6.839496 44 H 3.262657 3.967568 4.052657 10.891570 4.125047 45 H 2.527291 4.201077 2.745477 9.134493 3.762569 46 H 5.591097 6.853024 2.959149 9.580233 6.575728 47 H 6.617682 7.836876 3.472865 10.541553 7.684963 48 H 6.028988 6.810045 4.157531 11.270976 6.880170 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811125 3.913764 2.553549 1.532997 0.000000 16 C 5.413825 2.953148 2.505733 1.501883 2.481030 17 C 7.162683 4.732623 4.781309 3.914690 4.691849 18 C 6.619401 4.331680 4.226572 3.661959 4.345281 19 C 10.280584 8.883286 8.850661 8.888980 9.228019 20 C 7.320898 5.299315 5.225560 4.916104 5.463687 21 C 8.295158 6.323269 6.462103 6.129650 6.763751 22 C 9.166411 7.399289 7.522798 7.323880 7.871967 23 C 9.169156 7.597750 7.555083 7.514610 7.902887 24 C 8.297751 6.772579 6.532901 6.569575 6.831095 25 C 7.331493 5.582450 5.284267 5.209785 5.523496 26 C 3.187099 2.502823 1.520208 2.534756 3.001399 27 C 3.557438 3.558753 2.529379 3.631772 3.688138 28 C 4.185384 4.691568 3.804258 4.784197 4.697697 29 C 4.494180 5.048796 4.347016 5.135729 5.138187 30 C 4.200643 4.366720 3.844402 4.425718 4.666270 31 C 3.551998 3.092125 2.557077 3.118732 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552557 33 H 1.080664 2.847614 3.526467 4.801398 5.821328 34 H 4.364520 2.663455 1.921354 2.472201 3.049019 35 H 4.863109 2.745082 2.170145 1.093045 2.158209 36 H 8.081045 5.685922 5.840131 4.953269 5.697665 37 H 8.534652 6.468503 6.753648 6.299212 7.052496 38 H 9.997829 8.253947 8.482712 8.257844 8.857761 39 H 8.554456 7.242224 6.880409 7.045092 7.164564 40 H 6.798023 5.117202 4.578760 4.582203 4.735994 41 H 3.863598 3.802572 2.722950 3.875167 3.838187 42 H 5.318188 6.093941 5.431337 6.189489 6.109525 43 H 4.864064 5.049449 4.694523 5.099556 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753186 4.188166 46 H 5.988337 4.210885 2.772384 2.166502 1.092398 47 H 6.772880 4.711518 3.507577 2.172282 1.092946 48 H 5.768985 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535615 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205642 4.263856 1.428935 2.797188 24 C 5.532190 4.942874 3.760027 2.451199 2.424731 25 C 4.148582 3.760433 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202077 6.705109 27 C 4.868783 7.214312 6.515927 10.419088 7.308477 28 C 6.129101 8.515566 7.875229 11.751147 8.693061 29 C 6.577131 8.977055 8.523975 12.809309 9.494953 30 C 5.864784 8.201886 7.933822 12.641659 9.044853 31 C 4.514003 6.830155 6.574577 11.406432 7.713089 32 H 6.758570 7.926625 7.031018 8.800490 7.105352 33 H 5.676881 7.564077 7.156313 11.192965 8.008631 34 H 2.412663 4.131634 3.108425 7.020855 3.706477 35 H 2.121050 4.272442 4.332263 9.781118 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862378 5.077636 4.648244 2.673116 3.409002 39 H 6.175216 5.882379 4.631249 2.673439 3.409762 40 H 3.766956 4.026871 2.681381 4.593320 2.152995 41 H 4.889208 7.110276 6.236286 9.646882 6.839749 42 H 7.644924 10.048574 9.603941 13.824434 10.567570 43 H 6.510078 8.765697 8.639044 13.542102 9.826069 44 H 3.359327 5.080104 4.953209 9.799767 6.063424 45 H 2.559072 3.872500 3.486166 8.044685 4.415590 46 H 2.756284 4.797774 4.168816 8.517946 5.050223 47 H 2.702939 4.532680 4.420994 9.432993 5.596842 48 H 3.435156 5.726847 5.396894 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431372 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949209 7.849434 6.649572 27 C 8.626982 9.520590 9.268622 8.057434 6.989178 28 C 10.013279 10.904894 10.627500 9.395527 8.354364 29 C 10.780196 11.772947 11.622262 10.444072 9.319518 30 C 10.267449 11.363561 11.376868 10.291353 9.073678 31 C 8.911881 10.034641 10.110764 9.076609 7.823996 32 H 7.864965 8.296962 8.020529 7.270424 6.782720 33 H 9.012657 9.970482 10.030229 9.139681 8.091025 34 H 5.029850 5.920562 5.767982 4.661213 3.470840 35 H 6.797948 8.064095 8.383660 7.524508 6.151333 36 H 2.940047 4.261536 5.278855 5.290416 4.290525 37 H 1.085434 2.135518 3.390985 3.878741 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413587 2.159125 1.085230 2.150525 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951583 8.567901 7.305652 6.341120 42 H 11.858764 12.839054 12.658866 11.460865 10.359865 43 H 11.003290 12.152281 12.248396 11.207933 9.956689 44 H 7.008982 8.164313 8.484995 7.726782 6.498047 45 H 5.334328 6.431871 6.740046 6.042492 4.861841 46 H 6.414727 7.393661 7.255678 6.089227 4.861902 47 H 6.811129 7.960449 8.092358 7.110082 5.798261 48 H 7.818087 8.910455 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412389 6.187787 6.973126 7.047627 33 H 3.029318 3.508551 3.876012 3.858800 3.417021 34 H 3.192591 3.612348 4.998958 5.878808 5.632100 35 H 2.761855 4.048071 5.009113 5.062306 4.101966 36 H 7.271815 8.289979 9.586968 10.019020 9.199550 37 H 8.272351 9.073395 10.446777 11.099614 10.461908 38 H 9.975269 10.539627 11.924919 12.764251 12.310569 39 H 8.075314 8.096918 9.379084 10.520112 10.510221 40 H 5.840344 6.067460 7.410492 8.422200 8.265186 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030875 45 H 3.453172 4.465110 5.683952 6.108609 5.413788 46 H 3.330041 3.685506 4.786106 5.491263 5.257752 47 H 4.009216 4.748966 5.679629 6.002486 5.433571 48 H 2.665096 3.207625 3.966955 4.283557 3.885970 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966113 4.162843 0.000000 34 H 4.428293 4.985357 4.936089 0.000000 35 H 2.822178 7.099967 4.713906 3.478381 0.000000 36 H 7.829330 8.731700 8.488275 5.171522 5.219350 37 H 9.082452 8.325333 9.186779 5.558727 6.815423 38 H 10.966860 9.045836 10.806692 6.942819 8.936759 39 H 9.374334 7.323563 9.420950 4.961563 8.060681 40 H 7.073810 6.435479 7.515661 2.703101 5.604250 41 H 3.371247 5.057706 4.093751 3.176219 4.531420 42 H 3.392061 7.730253 4.620853 6.934221 6.071494 43 H 2.137771 7.852086 3.940474 6.552809 4.572804 44 H 2.797304 5.163313 2.684334 3.641832 2.564976 45 H 4.096395 4.613536 3.793062 2.552804 3.055604 46 H 4.260121 7.310133 6.158564 2.615641 3.063795 47 H 4.433353 8.529831 6.745898 3.862469 2.517341 48 H 3.079648 7.765023 5.621521 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304193 4.963918 4.307886 0.000000 40 H 4.757342 4.302265 4.962778 2.477749 0.000000 41 H 8.185481 8.732027 9.991634 7.243320 5.377537 42 H 11.087153 12.184137 13.834840 11.494674 9.442923 43 H 9.714897 11.114545 13.068584 11.478575 9.188279 44 H 5.966018 7.011568 8.965270 8.253412 6.074699 45 H 4.771261 5.428246 7.243921 6.627388 4.575208 46 H 5.814011 6.860880 8.424760 6.308681 3.967764 47 H 5.432704 7.011870 8.900501 7.515367 5.117010 48 H 6.732085 8.111647 9.907447 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509777 0.000000 45 H 4.539674 7.164236 6.067641 1.773169 0.000000 46 H 3.523854 6.455181 6.092784 4.758806 4.400523 47 H 4.916989 6.925736 6.014433 4.911436 4.844899 48 H 3.563081 5.188444 4.586217 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677144236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133081280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2312 2111. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000215 -0.000003046 -0.000001828 2 9 -0.000000491 -0.000001577 -0.000001034 3 9 0.000002206 0.000002600 0.000001233 4 8 0.000000681 0.000000825 0.000000191 5 7 -0.000002134 0.000000860 0.000000830 6 7 -0.000002187 0.000001468 0.000001308 7 7 -0.000002726 0.000002257 0.000001944 8 7 0.000000288 -0.000000895 -0.000000839 9 7 0.000000060 0.000002003 0.000001172 10 6 -0.000002728 0.000002197 0.000001971 11 6 -0.000002470 0.000000879 0.000001113 12 6 -0.000001438 -0.000000414 -0.000000003 13 6 0.000000032 0.000000024 -0.000000193 14 6 0.000000729 -0.000001401 -0.000000934 15 6 0.000002334 -0.000001006 -0.000001058 16 6 0.000000542 -0.000001669 -0.000001041 17 6 -0.000000478 -0.000002512 -0.000001579 18 6 0.000000072 -0.000001323 -0.000000842 19 6 0.000000114 0.000001409 0.000000876 20 6 0.000000039 -0.000000707 -0.000000449 21 6 -0.000000689 -0.000001051 -0.000000539 22 6 -0.000000522 -0.000000489 -0.000000190 23 6 0.000000035 0.000000710 0.000000427 24 6 0.000000780 0.000001122 0.000000693 25 6 0.000000781 0.000000385 0.000000125 26 6 0.000000550 0.000000100 0.000000129 27 6 0.000001196 0.000001219 0.000000645 28 6 0.000001313 0.000001630 0.000000830 29 6 0.000001153 0.000000867 0.000000309 30 6 0.000000480 -0.000000242 -0.000000169 31 6 0.000000093 -0.000000471 -0.000000375 32 1 -0.000002982 0.000003075 0.000002479 33 1 -0.000002297 0.000000726 0.000000824 34 1 0.000000577 0.000000340 0.000000248 35 1 0.000000336 -0.000002024 -0.000001321 36 1 -0.000000703 -0.000003167 -0.000001857 37 1 -0.000001330 -0.000001902 -0.000000955 38 1 -0.000001250 -0.000000696 -0.000000231 39 1 0.000001359 0.000001957 0.000000984 40 1 0.000001334 0.000000747 0.000000176 41 1 0.000001474 0.000001820 0.000000926 42 1 0.000001355 0.000001139 0.000000502 43 1 0.000000155 -0.000000820 -0.000000547 44 1 -0.000001816 -0.000000995 -0.000000284 45 1 -0.000001646 -0.000000608 -0.000000087 46 1 0.000002711 -0.000000435 -0.000000762 47 1 0.000002720 -0.000001948 -0.000001725 48 1 0.000002603 -0.000000964 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000059 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= -2.09D-11 DEPred=-1.44D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00224 0.00304 0.00334 0.00439 0.00754 Eigenvalues --- 0.00863 0.00991 0.01361 0.01560 0.01649 Eigenvalues --- 0.01806 0.01888 0.02046 0.02064 0.02125 Eigenvalues --- 0.02134 0.02148 0.02168 0.02177 0.02185 Eigenvalues --- 0.02195 0.02202 0.02210 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02283 0.02340 Eigenvalues --- 0.02475 0.02492 0.02533 0.03206 0.04646 Eigenvalues --- 0.04744 0.04899 0.05176 0.05508 0.05547 Eigenvalues --- 0.05635 0.05983 0.06095 0.06742 0.07081 Eigenvalues --- 0.07287 0.08454 0.08500 0.09429 0.12554 Eigenvalues --- 0.15017 0.15572 0.15794 0.15914 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16013 Eigenvalues --- 0.16026 0.16074 0.16171 0.16742 0.18368 Eigenvalues --- 0.19165 0.20362 0.20923 0.22031 0.22061 Eigenvalues --- 0.22522 0.22935 0.23361 0.23577 0.23906 Eigenvalues --- 0.24180 0.24717 0.24932 0.24965 0.25013 Eigenvalues --- 0.25161 0.25385 0.25638 0.25829 0.26738 Eigenvalues --- 0.27645 0.28596 0.29583 0.30071 0.30484 Eigenvalues --- 0.31842 0.33318 0.34435 0.34473 0.34584 Eigenvalues --- 0.34612 0.34734 0.34843 0.34970 0.35295 Eigenvalues --- 0.35361 0.35390 0.35424 0.35435 0.35460 Eigenvalues --- 0.35661 0.35901 0.35921 0.36484 0.36854 Eigenvalues --- 0.40881 0.41191 0.41837 0.42179 0.42302 Eigenvalues --- 0.42973 0.43806 0.45368 0.46239 0.46489 Eigenvalues --- 0.46740 0.47031 0.47090 0.47300 0.47351 Eigenvalues --- 0.47838 0.48166 0.49408 0.50616 0.52278 Eigenvalues --- 0.52736 0.54035 0.54354 0.56093 0.59513 Eigenvalues --- 0.64376 0.67320 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.98900171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24019299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.171605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984242 6.706259 2 9 0 -2.014385 10.796726 2.824220 3 9 0 2.463627 9.476461 0.054187 4 8 0 1.049203 8.394199 4.507265 5 7 0 1.083072 11.159939 5.095573 6 7 0 2.108606 10.875451 5.924754 7 7 0 2.701073 12.489788 4.454102 8 7 0 -0.529424 7.361505 6.476581 9 7 0 3.815007 4.264366 11.912645 10 6 0 3.051123 11.699770 5.501930 11 6 0 1.454287 12.114816 4.224515 12 6 0 -0.144476 10.404090 5.144577 13 6 0 -0.084111 9.167656 4.204791 14 6 0 -1.387661 8.321994 4.372564 15 6 0 -1.376615 7.099731 3.447346 16 6 0 -1.519677 7.874212 5.800051 17 6 0 -2.201422 7.296691 8.061920 18 6 0 -0.888165 7.035727 7.764610 19 6 0 3.016114 4.736573 11.211095 20 6 0 0.111775 6.450666 8.664173 21 6 0 -0.089861 6.417335 10.052411 22 6 0 0.857270 5.852908 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351147 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062799 9.644542 2.768814 27 6 0 1.203583 9.323560 2.033319 28 6 0 1.350477 9.800567 0.738705 29 6 0 0.394061 10.599757 0.128397 30 6 0 -0.749454 10.926332 0.851613 31 6 0 -0.894097 10.448239 2.145016 32 1 0 4.024330 11.735872 5.972638 33 1 0 0.793134 12.501554 3.462186 34 1 0 0.850100 7.942044 5.352278 35 1 0 -2.242519 8.956707 4.125370 36 1 0 -2.739555 7.104369 8.979586 37 1 0 -0.985700 6.851874 10.484631 38 1 0 0.697480 5.832462 11.965093 39 1 0 3.163884 4.934792 8.549112 40 1 0 1.454613 5.937150 7.061527 41 1 0 1.972562 8.706196 2.480958 42 1 0 0.543255 10.955750 -0.885254 43 1 0 -1.529949 11.547880 0.425554 44 1 0 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6.302280 9.520392 4.940310 5.874674 18 C 2.541743 6.310383 8.754559 4.026058 5.293265 19 C 8.184123 11.505262 12.134594 7.885956 9.077218 20 C 3.979970 7.583788 9.424357 4.683586 5.987952 21 C 4.700469 8.667733 10.763040 5.996174 6.959763 22 C 6.075079 9.888224 11.539884 6.874589 7.862203 23 C 6.759611 10.151811 11.112332 6.676527 7.915696 24 C 6.290315 9.249865 9.821348 5.529435 7.076562 25 C 4.973016 7.936098 8.907125 4.400256 6.065388 26 C 5.254807 2.375982 3.627867 2.357660 2.958242 27 C 6.423556 3.626439 2.351181 2.647254 3.572704 28 C 7.602491 4.082157 1.346369 4.033693 4.571838 29 C 7.848440 3.620342 2.355929 4.946532 5.045927 30 C 6.926565 2.346919 3.614125 4.796942 4.628598 31 C 5.593919 1.355657 4.073110 3.684524 3.622362 32 H 7.993141 6.874635 6.524477 4.708022 3.122810 33 H 6.729304 3.345983 4.853472 4.245954 2.133530 34 H 4.077173 4.769231 5.746971 0.978843 3.236514 35 H 2.858950 2.265106 6.244396 3.361204 4.105494 36 H 2.451056 7.214423 10.600125 6.001667 6.793060 37 H 4.426902 8.677669 11.295152 6.499884 7.202859 38 H 6.776670 10.749590 12.580448 7.893377 8.701781 39 H 7.115666 9.692839 9.658202 5.725024 7.416816 40 H 4.911203 7.321489 7.915027 3.567311 5.592901 41 H 6.561676 4.514852 2.593004 2.248523 3.694355 42 H 8.887261 4.508549 2.599744 5.991392 6.008609 43 H 7.368480 2.559788 4.514127 5.766983 5.365395 44 H 4.108794 2.313048 6.128053 3.364909 2.072402 45 H 3.472717 3.844659 6.735637 2.717750 2.046474 46 H 4.221843 4.646619 5.538228 2.604044 5.144139 47 H 3.518538 4.379330 6.626875 3.933248 5.938434 48 H 4.646056 3.475218 4.927549 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389509 0.000000 9 N 9.081469 11.159224 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847132 0.000000 11 C 2.203400 1.322040 5.621466 11.238768 2.086609 12 C 2.430481 3.595003 3.343612 9.958938 3.466748 13 C 3.268462 4.342346 2.936242 9.932592 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704418 6.833287 3.156347 10.327319 6.707201 16 C 4.710353 6.397644 1.304286 8.879957 5.967913 17 C 5.995944 8.001192 2.305011 7.760187 7.316412 18 C 5.206648 7.320442 1.376170 6.856126 6.510837 19 C 8.151981 10.289245 6.471223 1.163349 9.004549 20 C 5.574090 7.803856 2.454857 5.389471 6.796517 21 C 6.461084 8.718089 3.724410 4.831536 7.647011 22 C 7.173940 9.428386 4.867730 3.509040 8.249348 23 C 7.105571 9.309152 5.075066 2.592284 8.079751 24 C 6.307080 8.456166 4.238822 3.509310 7.275576 25 C 5.490956 7.664797 2.858260 4.832212 6.593721 26 C 3.957325 4.230380 4.394374 11.253222 4.541362 27 C 4.286105 4.257660 5.157088 11.402458 4.592499 28 C 5.350256 4.781233 6.512010 12.711426 5.402544 29 C 6.050903 5.254164 7.185997 13.809726 6.094659 30 C 5.823045 5.227662 6.663083 13.695347 6.055414 31 C 4.846149 4.735509 5.331358 12.482889 5.329162 32 H 2.100622 2.150663 6.334487 9.547298 1.081666 33 H 3.230931 2.150410 6.103756 12.181676 3.146732 34 H 3.242907 4.991473 1.871943 8.084207 4.357454 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859863 8.892872 3.349004 7.722094 8.169684 37 H 6.823223 9.041330 4.066002 5.637483 8.038989 38 H 7.994292 10.234714 5.828124 3.490078 9.040874 39 H 6.579688 8.605886 4.881070 3.490957 7.420442 40 H 5.109479 7.161662 2.511445 5.648274 6.179723 41 H 4.072334 4.328925 4.902360 10.586840 4.387602 42 H 6.988059 5.959712 8.262315 14.807605 6.902107 43 H 6.628156 5.917595 7.425747 14.614082 6.839510 44 H 3.262654 3.967571 4.052660 10.891567 4.125047 45 H 2.527286 4.201077 2.745477 9.134490 3.762566 46 H 5.591098 6.853012 2.959151 9.580238 6.575723 47 H 6.617683 7.836870 3.472866 10.541557 7.684961 48 H 6.028993 6.810040 4.157533 11.270980 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544924 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413825 2.953152 2.505733 1.501883 2.481030 17 C 7.162696 4.732636 4.781314 3.914690 4.691844 18 C 6.619403 4.331687 4.226575 3.661960 4.345279 19 C 10.280568 8.883283 8.850661 8.888981 9.228022 20 C 7.320894 5.299319 5.225562 4.916104 5.463687 21 C 8.295183 6.323293 6.462117 6.129655 6.763748 22 C 9.166429 7.399307 7.522809 7.323884 7.871965 23 C 9.169144 7.597749 7.555083 7.514611 7.902890 24 C 8.297710 6.772559 6.532890 6.569572 6.831102 25 C 7.331454 5.582429 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001396 27 C 3.557429 3.558755 2.529378 3.631770 3.688131 28 C 4.185379 4.691571 3.804257 4.784195 4.697689 29 C 4.494181 5.048799 4.347016 5.135728 5.138181 30 C 4.200647 4.366724 3.844402 4.425719 4.666266 31 C 3.552000 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847614 3.526456 4.801394 5.821317 34 H 4.364506 2.663455 1.921354 2.472200 3.049019 35 H 4.863112 2.745084 2.170145 1.093045 2.158209 36 H 8.081063 5.685937 5.840137 4.953269 5.697658 37 H 8.534702 6.468544 6.753673 6.299220 7.052491 38 H 9.997863 8.253975 8.482729 8.257849 8.857757 39 H 8.554391 7.242190 6.880388 7.045086 7.164573 40 H 6.797955 5.117161 4.578732 4.582197 4.736006 41 H 3.863585 3.802573 2.722949 3.875163 3.838180 42 H 5.318190 6.093945 5.431337 6.189488 6.109518 43 H 4.864071 5.049453 4.694523 5.099557 5.379663 44 H 2.727919 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753186 4.188166 46 H 5.988324 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217401 5.715612 10.202076 6.705110 27 C 4.868780 7.214311 6.515926 10.419083 7.308474 28 C 6.129099 8.515566 7.875227 11.751142 8.693059 29 C 6.577130 8.977058 8.523976 12.809305 9.494952 30 C 5.864786 8.201892 7.933825 12.641657 9.044855 31 C 4.514006 6.830162 6.574581 11.406432 7.713092 32 H 6.758566 7.926627 7.031012 8.800461 7.105339 33 H 5.676883 7.564094 7.156317 11.192951 8.008630 34 H 2.412663 4.131637 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236282 9.646876 6.839744 42 H 7.644924 10.048576 9.603941 13.824429 10.567569 43 H 6.510082 8.765705 8.639049 13.542101 9.826073 44 H 3.359334 5.080121 4.953218 9.799765 6.063429 45 H 2.559074 3.872515 3.486173 8.044683 4.415594 46 H 2.756284 4.797769 4.168815 8.517950 5.050224 47 H 2.702937 4.532670 4.420990 9.432996 5.596840 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949208 7.849421 6.649558 27 C 8.626991 9.520597 9.268618 8.057417 6.989160 28 C 10.013289 10.904901 10.627495 9.395509 8.354347 29 C 10.780208 11.772957 11.622259 10.444056 9.319502 30 C 10.267463 11.363572 11.376868 10.291340 9.073666 31 C 8.911896 10.034654 10.110764 9.076598 7.823985 32 H 7.864982 8.296973 8.020504 7.270365 6.782666 33 H 9.012683 9.970501 10.030219 9.139644 8.090990 34 H 5.029862 5.920572 5.767983 4.661201 3.470826 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951588 8.567895 7.305633 6.341099 42 H 11.858775 12.839063 12.658863 11.460849 10.359849 43 H 11.003305 12.152294 12.248397 11.207922 9.956678 44 H 7.009006 8.164332 8.484995 7.726765 6.498030 45 H 5.334354 6.431891 6.740046 6.042472 4.861820 46 H 6.414724 7.393659 7.255681 6.089235 4.861911 47 H 6.811119 7.960442 8.092360 7.110093 5.798273 48 H 7.818086 8.910455 8.888923 7.764455 6.488294 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412402 6.187807 6.973146 7.047642 33 H 3.029303 3.508529 3.875992 3.858787 3.417016 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761856 4.048070 5.009114 5.062308 4.101969 36 H 7.271819 8.289980 9.586968 10.019023 9.199557 37 H 8.272374 9.073415 10.446798 11.099637 10.461933 38 H 9.975286 10.539641 11.924934 12.764268 12.310588 39 H 8.075290 8.096890 9.379055 10.520085 10.510198 40 H 5.840316 6.067427 7.410460 8.422172 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907892 4.960293 4.030880 45 H 3.453172 4.465110 5.683954 6.108612 5.413791 46 H 3.330036 3.685496 4.786094 5.491254 5.257746 47 H 4.009213 4.748959 5.679621 6.002480 5.433568 48 H 2.665093 3.207619 3.966947 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363931 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822182 7.099968 4.713910 3.478381 0.000000 36 H 7.829338 8.731706 8.488297 5.171526 5.219350 37 H 9.082478 8.325377 9.186831 5.558747 6.815432 38 H 10.966879 9.045866 10.806727 6.942834 8.936764 39 H 9.374314 7.323474 9.420889 4.961543 8.060675 40 H 7.073787 6.435394 7.515598 2.703067 5.604242 41 H 3.371247 5.057719 4.093727 3.176213 4.531418 42 H 3.392061 7.730275 4.620842 6.934218 6.071495 43 H 2.137771 7.852102 3.940476 6.552809 4.572808 44 H 2.797308 5.163312 2.684343 3.641833 2.564982 45 H 4.096397 4.613531 3.793066 2.552804 3.055603 46 H 4.260118 7.310129 6.158546 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079645 7.765026 5.621507 3.717313 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732045 9.991646 7.243289 5.377500 42 H 11.087156 12.184160 13.834857 11.494646 9.442894 43 H 9.714906 11.114572 13.068604 11.478554 9.188256 44 H 5.966036 7.011610 8.965299 8.253381 6.074664 45 H 4.771278 5.428291 7.243950 6.627354 4.575166 46 H 5.814004 6.860874 8.424756 6.308694 3.967781 47 H 5.432692 7.011853 8.900489 7.515385 5.117033 48 H 6.732079 8.111645 9.907446 8.018078 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509783 0.000000 45 H 4.539674 7.164239 6.067645 1.773169 0.000000 46 H 3.523842 6.455170 6.092779 4.758808 4.400523 47 H 4.916980 6.925730 6.014431 4.911441 4.844899 48 H 3.563076 5.188436 4.586212 4.420226 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676993320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132930415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 -0.000003005 -0.000001861 2 9 -0.000000320 -0.000001660 -0.000000902 3 9 0.000002204 0.000002629 0.000001230 4 8 0.000000700 0.000000698 0.000000364 5 7 -0.000002158 0.000000987 0.000000596 6 7 -0.000001944 0.000001349 0.000001498 7 7 -0.000002931 0.000002034 0.000001834 8 7 0.000000399 -0.000000813 -0.000000564 9 7 0.000000134 0.000001964 0.000001225 10 6 -0.000002731 0.000002326 0.000001984 11 6 -0.000002313 0.000001216 0.000001239 12 6 -0.000001567 -0.000000667 -0.000000110 13 6 0.000000250 -0.000000070 -0.000000209 14 6 0.000000773 -0.000001326 -0.000000892 15 6 0.000002297 -0.000001055 -0.000001048 16 6 0.000000216 -0.000001696 -0.000001245 17 6 -0.000000387 -0.000002465 -0.000001700 18 6 0.000000038 -0.000001553 -0.000000719 19 6 0.000000088 0.000001406 0.000000862 20 6 0.000000030 -0.000000643 -0.000000338 21 6 -0.000000732 -0.000001032 -0.000000742 22 6 -0.000000516 -0.000000420 -0.000000163 23 6 -0.000000026 0.000000734 0.000000516 24 6 0.000000761 0.000001081 0.000000508 25 6 0.000000774 0.000000400 0.000000159 26 6 0.000000423 0.000000208 -0.000000025 27 6 0.000001348 0.000001273 0.000000422 28 6 0.000001273 0.000001562 0.000001002 29 6 0.000001222 0.000000881 0.000000239 30 6 0.000000548 -0.000000221 -0.000000293 31 6 -0.000000149 -0.000000514 -0.000000168 32 1 -0.000003011 0.000003069 0.000002471 33 1 -0.000002270 0.000000700 0.000000911 34 1 0.000000567 0.000000377 0.000000343 35 1 0.000000328 -0.000001912 -0.000001355 36 1 -0.000000618 -0.000003146 -0.000001867 37 1 -0.000001278 -0.000001868 -0.000000963 38 1 -0.000001227 -0.000000670 -0.000000214 39 1 0.000001367 0.000001900 0.000000990 40 1 0.000001314 0.000000677 0.000000205 41 1 0.000001404 0.000001881 0.000000890 42 1 0.000001347 0.000001154 0.000000501 43 1 0.000000122 -0.000000804 -0.000000547 44 1 -0.000001901 -0.000000985 -0.000000426 45 1 -0.000001707 -0.000000605 -0.000000029 46 1 0.000002706 -0.000000442 -0.000000775 47 1 0.000002713 -0.000001968 -0.000001741 48 1 0.000002598 -0.000000967 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001348 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 0.000000071 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= -3.14D-11 DEPred=-1.17D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00304 0.00350 0.00507 0.00663 Eigenvalues --- 0.00877 0.00983 0.01418 0.01540 0.01650 Eigenvalues --- 0.01806 0.01889 0.02045 0.02064 0.02124 Eigenvalues --- 0.02133 0.02151 0.02170 0.02179 0.02186 Eigenvalues --- 0.02195 0.02201 0.02212 0.02217 0.02228 Eigenvalues --- 0.02232 0.02241 0.02246 0.02286 0.02343 Eigenvalues --- 0.02478 0.02493 0.02535 0.03204 0.04650 Eigenvalues --- 0.04739 0.04906 0.05184 0.05471 0.05548 Eigenvalues --- 0.05635 0.05995 0.06166 0.06717 0.07111 Eigenvalues --- 0.07214 0.08449 0.08498 0.09395 0.12524 Eigenvalues --- 0.14751 0.15621 0.15803 0.15918 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16019 0.16074 0.16183 0.16721 0.18361 Eigenvalues --- 0.19169 0.20493 0.20988 0.22030 0.22198 Eigenvalues --- 0.22618 0.22944 0.23344 0.23564 0.23911 Eigenvalues --- 0.24203 0.24718 0.24943 0.24972 0.25021 Eigenvalues --- 0.25163 0.25431 0.25659 0.25831 0.26782 Eigenvalues --- 0.27320 0.28613 0.29558 0.30073 0.30447 Eigenvalues --- 0.31637 0.33330 0.34425 0.34485 0.34584 Eigenvalues --- 0.34603 0.34744 0.34838 0.34953 0.35293 Eigenvalues --- 0.35360 0.35392 0.35419 0.35434 0.35459 Eigenvalues --- 0.35663 0.35901 0.35920 0.36487 0.36875 Eigenvalues --- 0.40866 0.41224 0.41835 0.42123 0.42315 Eigenvalues --- 0.42931 0.43718 0.45366 0.46249 0.46462 Eigenvalues --- 0.46758 0.46924 0.47116 0.47229 0.47410 Eigenvalues --- 0.47830 0.48145 0.49321 0.50557 0.52341 Eigenvalues --- 0.52891 0.54007 0.54354 0.56076 0.59464 Eigenvalues --- 0.64034 0.67244 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.22853094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31099193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-1.494400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995448 7.984254 6.706261 2 9 0 -2.014386 10.796714 2.824220 3 9 0 2.463639 9.476481 0.054193 4 8 0 1.049208 8.394197 4.507267 5 7 0 1.083062 11.159943 5.095572 6 7 0 2.108605 10.875457 5.924743 7 7 0 2.701047 12.489814 4.454102 8 7 0 -0.529423 7.361496 6.476579 9 7 0 3.814997 4.264346 11.912643 10 6 0 3.051111 11.699789 5.501921 11 6 0 1.454263 12.114833 4.224521 12 6 0 -0.144480 10.404084 5.144577 13 6 0 -0.084107 9.167651 4.204791 14 6 0 -1.387656 8.321985 4.372561 15 6 0 -1.376604 7.099721 3.447344 16 6 0 -1.519674 7.874206 5.800048 17 6 0 -2.201416 7.296705 8.061923 18 6 0 -0.888162 7.035729 7.764610 19 6 0 3.016107 4.736557 11.211094 20 6 0 0.111776 6.450664 8.664173 21 6 0 -0.089843 6.417369 10.052414 22 6 0 0.857286 5.852937 10.892014 23 6 0 2.034549 5.316106 10.349397 24 6 0 2.251872 5.351100 8.964617 25 6 0 1.295166 5.914840 8.134206 26 6 0 0.062804 9.644539 2.768814 27 6 0 1.203591 9.323566 2.033321 28 6 0 1.350487 9.800578 0.738709 29 6 0 0.394068 10.599765 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894095 10.448234 2.145016 32 1 0 4.024321 11.735895 5.972623 33 1 0 0.793101 12.501572 3.462201 34 1 0 0.850103 7.942040 5.352279 35 1 0 -2.242514 8.956696 4.125363 36 1 0 -2.739546 7.104392 8.979592 37 1 0 -0.985666 6.851940 10.484635 38 1 0 0.697510 5.832519 11.965099 39 1 0 3.163846 4.934714 8.549106 40 1 0 1.454581 5.937082 7.061521 41 1 0 1.972573 8.706205 2.480960 42 1 0 0.543262 10.955762 -0.885248 43 1 0 -1.529949 11.547877 0.425556 44 1 0 -0.974898 11.057103 4.874057 45 1 0 -0.276500 10.078915 6.177712 46 1 0 -0.498328 6.482898 3.651044 47 1 0 -2.273689 6.494697 3.601345 48 1 0 -1.346455 7.412717 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893123 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796021 0.000000 5 N 5.414201 3.858129 5.491405 2.827826 0.000000 6 N 5.917870 5.159311 6.045373 3.047656 1.349146 7 N 7.604100 5.268625 5.338140 4.416501 2.190414 8 N 2.553794 5.229298 7.394499 2.727037 4.351492 9 N 9.344854 12.619547 13.023646 8.918792 10.073986 10 C 7.198369 5.800421 5.913202 3.990475 2.080810 11 C 6.559012 3.966082 5.037000 3.753285 1.344743 12 C 4.052463 3.005788 5.794371 2.422953 1.442423 13 C 4.016676 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744809 3.802999 5.648888 2.946807 5.025139 16 C 1.735293 4.200159 7.172790 2.922469 4.250481 17 C 1.714943 6.302267 9.520394 4.940306 5.874661 18 C 2.541743 6.310376 8.754563 4.026055 5.293263 19 C 8.184122 11.505260 12.134601 7.885957 9.077234 20 C 3.979970 7.583783 9.424361 4.683585 5.987956 21 C 4.700469 8.667717 10.763032 5.996161 6.959742 22 C 6.075080 9.888211 11.539878 6.874578 7.862190 23 C 6.759610 10.151809 11.112338 6.676527 7.915708 24 C 6.290313 9.249872 9.821368 5.529449 7.076601 25 C 4.973014 7.936106 8.907145 4.400272 6.065426 26 C 5.254801 2.375982 3.627868 2.357662 2.958239 27 C 6.423555 3.626439 2.351181 2.647257 3.572700 28 C 7.602490 4.082157 1.346369 4.033696 4.571831 29 C 7.848436 3.620342 2.355929 4.946535 5.045919 30 C 6.926557 2.346919 3.614125 4.796944 4.628590 31 C 5.593910 1.355657 4.073110 3.684525 3.622356 32 H 7.993134 6.874626 6.524453 4.708026 3.122810 33 H 6.729279 3.345975 4.853493 4.245973 2.133529 34 H 4.077170 4.769229 5.746975 0.978843 3.236522 35 H 2.858949 2.265100 6.244396 3.361204 4.105492 36 H 2.451057 7.214409 10.600127 6.001662 6.793044 37 H 4.426903 8.677642 11.295134 6.499861 7.202814 38 H 6.776671 10.749570 12.580435 7.893360 8.701753 39 H 7.115664 9.692855 9.658233 5.725048 7.416875 40 H 4.911199 7.321507 7.915060 3.567345 5.592965 41 H 6.561678 4.514852 2.593004 2.248526 3.694354 42 H 8.887257 4.508549 2.599744 5.991395 6.008600 43 H 7.368470 2.559788 4.514127 5.766985 5.365386 44 H 4.108770 2.313043 6.128050 3.364909 2.072401 45 H 3.472700 3.844657 6.735635 2.717750 2.046475 46 H 4.221851 4.646620 5.538242 2.604045 5.144143 47 H 3.518554 4.379327 6.626884 3.933248 5.938435 48 H 4.646064 3.475220 4.927557 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389521 0.000000 9 N 9.081493 11.159258 7.616897 0.000000 10 C 1.321597 1.358164 5.708849 9.847167 0.000000 11 C 2.203400 1.322039 5.621475 11.238792 2.086609 12 C 2.430482 3.595003 3.343613 9.958944 3.466749 13 C 3.268459 4.342350 2.936243 9.932593 4.233658 14 C 4.599274 5.839087 2.466980 10.019225 5.691016 15 C 5.704416 6.833294 3.156344 10.327312 6.707203 16 C 4.710356 6.397647 1.304286 8.879957 5.967917 17 C 5.995939 8.001180 2.305011 7.760185 7.316406 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152004 10.289276 6.471223 1.163349 9.004581 20 C 5.574100 7.803868 2.454857 5.389471 6.796531 21 C 6.461067 8.718071 3.724407 4.831536 7.646996 22 C 7.173930 9.428377 4.867728 3.509041 8.249342 23 C 7.105591 9.309179 5.075066 2.592284 8.079779 24 C 6.307129 8.456225 4.238824 3.509309 7.275637 25 C 5.491004 7.664851 2.858263 4.832211 6.593777 26 C 3.957316 4.230380 4.394375 11.253224 4.541355 27 C 4.286091 4.257661 5.157091 11.402463 4.592488 28 C 5.350239 4.781229 6.512014 12.711431 5.402528 29 C 6.050886 5.254153 7.185998 13.809730 6.094641 30 C 5.823032 5.227650 6.663083 13.695349 6.055399 31 C 4.846139 4.735501 5.331357 12.482891 5.329151 32 H 2.100622 2.150663 6.334502 9.547341 1.081666 33 H 3.230931 2.150410 6.103763 12.181697 3.146732 34 H 3.242912 4.991489 1.871943 8.084207 4.357466 35 H 5.084452 6.085210 3.317764 10.924895 6.118982 36 H 6.859854 8.892855 3.349004 7.722091 8.169674 37 H 6.823182 9.041283 4.065996 5.637484 8.038946 38 H 7.994267 10.234686 5.828120 3.490079 9.040849 39 H 6.579760 8.605973 4.881073 3.490956 7.420531 40 H 5.109556 7.161746 2.511450 5.648274 6.179810 41 H 4.072320 4.328933 4.902366 10.586845 4.387595 42 H 6.988041 5.959699 8.262317 14.807610 6.902087 43 H 6.628143 5.917580 7.425746 14.614084 6.839493 44 H 3.262657 3.967568 4.052657 10.891572 4.125047 45 H 2.527291 4.201077 2.745479 9.134495 3.762569 46 H 5.591098 6.853024 2.959146 9.580228 6.575729 47 H 6.617683 7.836875 3.472863 10.541549 7.684964 48 H 6.028988 6.810044 4.157530 11.270972 6.880170 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811124 3.913763 2.553548 1.532996 0.000000 16 C 5.413824 2.953148 2.505732 1.501883 2.481030 17 C 7.162681 4.732621 4.781308 3.914690 4.691850 18 C 6.619402 4.331680 4.226572 3.661959 4.345280 19 C 10.280590 8.883288 8.850662 8.888980 9.228015 20 C 7.320901 5.299317 5.225560 4.916103 5.463685 21 C 8.295161 6.323271 6.462104 6.129650 6.763750 22 C 9.166416 7.399291 7.522799 7.323880 7.871965 23 C 9.169162 7.597752 7.555084 7.514610 7.902884 24 C 8.297757 6.772581 6.532902 6.569574 6.831092 25 C 7.331498 5.582452 5.284267 5.209784 5.523493 26 C 3.187098 2.502823 1.520208 2.534756 3.001399 27 C 3.557437 3.558753 2.529379 3.631772 3.688138 28 C 4.185383 4.691568 3.804258 4.784197 4.697697 29 C 4.494178 5.048796 4.347016 5.135729 5.138187 30 C 4.200641 4.366721 3.844402 4.425719 4.666270 31 C 3.551996 3.092125 2.557077 3.118732 3.625108 32 H 3.131238 4.454018 5.157547 6.595792 7.552558 33 H 1.080664 2.847614 3.526466 4.801396 5.821327 34 H 4.364522 2.663456 1.921355 2.472200 3.049017 35 H 4.863108 2.745082 2.170145 1.093045 2.158209 36 H 8.081043 5.685920 5.840130 4.953269 5.697666 37 H 8.534654 6.468504 6.753649 6.299213 7.052495 38 H 9.997834 8.253949 8.482712 8.257844 8.857759 39 H 8.554462 7.242227 6.880409 7.045091 7.164559 40 H 6.798027 5.117204 4.578760 4.582202 4.735991 41 H 3.863598 3.802572 2.722950 3.875167 3.838187 42 H 5.318186 6.093941 5.431337 6.189489 6.109525 43 H 4.864061 5.049449 4.694523 5.099556 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988337 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768984 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942874 3.760027 2.451199 2.424731 25 C 4.148582 3.760433 2.481917 3.717153 1.402991 26 C 3.850544 6.217396 5.715611 10.202077 6.705110 27 C 4.868783 7.214311 6.515927 10.419088 7.308476 28 C 6.129101 8.515565 7.875228 11.751147 8.693061 29 C 6.577131 8.977055 8.523975 12.809308 9.494953 30 C 5.864784 8.201886 7.933822 12.641659 9.044853 31 C 4.514003 6.830154 6.574577 11.406433 7.713089 32 H 6.758572 7.926625 7.031022 8.800501 7.105358 33 H 5.676880 7.564074 7.156313 11.192970 8.008634 34 H 2.412663 4.131634 3.108425 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175216 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236285 9.646881 6.839748 42 H 7.644924 10.048573 9.603941 13.824434 10.567570 43 H 6.510078 8.765696 8.639044 13.542102 9.826070 44 H 3.359326 5.080101 4.953208 9.799769 6.063425 45 H 2.559072 3.872498 3.486166 8.044687 4.415592 46 H 2.756284 4.797775 4.168815 8.517941 5.050221 47 H 2.702939 4.532682 4.420993 9.432989 5.596840 48 H 3.435156 5.726848 5.396893 10.189277 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949209 7.849434 6.649572 27 C 8.626982 9.520589 9.268621 8.057434 6.989177 28 C 10.013279 10.904893 10.627500 9.395526 8.354364 29 C 10.780197 11.772947 11.622262 10.444071 9.319518 30 C 10.267450 11.363561 11.376869 10.291353 9.073678 31 C 8.911882 10.034642 10.110764 9.076609 7.823996 32 H 7.864971 8.296970 8.020539 7.270434 6.782729 33 H 9.012660 9.970486 10.030234 9.139686 8.091029 34 H 5.029850 5.920562 5.767982 4.661213 3.470841 35 H 6.797949 8.064096 8.383661 7.524507 6.151332 36 H 2.940047 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951582 8.567900 7.305652 6.341119 42 H 11.858764 12.839054 12.658866 11.460865 10.359865 43 H 11.003291 12.152282 12.248397 11.207933 9.956689 44 H 7.008983 8.164315 8.484996 7.726784 6.498048 45 H 5.334330 6.431873 6.740048 6.042494 4.861843 46 H 6.414725 7.393658 7.255674 6.089222 4.861898 47 H 6.811128 7.960447 8.092355 7.110078 5.798258 48 H 7.818086 8.910453 8.888917 7.764446 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412388 6.187786 6.973124 7.047624 33 H 3.029317 3.508550 3.876010 3.858797 3.417017 34 H 3.192591 3.612347 4.998958 5.878807 5.632100 35 H 2.761855 4.048070 5.009113 5.062306 4.101966 36 H 7.271814 8.289979 9.586967 10.019019 9.199549 37 H 8.272351 9.073395 10.446777 11.099614 10.461909 38 H 9.975269 10.539627 11.924919 12.764251 12.310570 39 H 8.075314 8.096917 9.379083 10.520111 10.510220 40 H 5.840344 6.067459 7.410491 8.422200 8.265186 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330041 3.685506 4.786106 5.491264 5.257753 47 H 4.009215 4.748966 5.679628 6.002486 5.433571 48 H 2.665096 3.207625 3.966954 4.283557 3.885970 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985361 4.936090 0.000000 35 H 2.822178 7.099967 4.713904 3.478381 0.000000 36 H 7.829329 8.731700 8.488272 5.171521 5.219350 37 H 9.082453 8.325337 9.186781 5.558727 6.815424 38 H 10.966861 9.045844 10.806696 6.942819 8.936760 39 H 9.374335 7.323575 9.420954 4.961563 8.060680 40 H 7.073810 6.435488 7.515663 2.703101 5.604249 41 H 3.371247 5.057707 4.093751 3.176218 4.531420 42 H 3.392061 7.730250 4.620850 6.934221 6.071494 43 H 2.137771 7.852083 3.940470 6.552809 4.572804 44 H 2.797305 5.163313 2.684335 3.641833 2.564976 45 H 4.096396 4.613535 3.793062 2.552804 3.055605 46 H 4.260122 7.310134 6.158563 2.615638 3.063795 47 H 4.433353 8.529833 6.745896 3.862467 2.517341 48 H 3.079648 7.765022 5.621519 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732027 9.991634 7.243319 5.377536 42 H 11.087152 12.184138 13.834841 11.494673 9.442922 43 H 9.714896 11.114546 13.068585 11.478575 9.188278 44 H 5.966014 7.011569 8.965271 8.253414 6.074700 45 H 4.771259 5.428247 7.243922 6.627390 4.575209 46 H 5.814012 6.860879 8.424757 6.308676 3.967760 47 H 5.432706 7.011870 8.900499 7.515363 5.117006 48 H 6.732086 8.111647 9.907445 8.018066 5.634621 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509778 0.000000 45 H 4.539673 7.164236 6.067642 1.773169 0.000000 46 H 3.523853 6.455181 6.092784 4.758806 4.400522 47 H 4.916988 6.925736 6.014433 4.911436 4.844899 48 H 3.563080 5.188444 4.586217 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677128470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133065472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 0.000008 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3072 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2585 2493. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000270 -0.000003030 -0.000001831 2 9 -0.000000504 -0.000001575 -0.000001005 3 9 0.000002195 0.000002601 0.000001242 4 8 0.000000663 0.000000804 0.000000243 5 7 -0.000002166 0.000000754 0.000000853 6 7 -0.000002245 0.000001523 0.000001278 7 7 -0.000002662 0.000002224 0.000001921 8 7 0.000000305 -0.000000881 -0.000000820 9 7 0.000000066 0.000002000 0.000001178 10 6 -0.000002707 0.000002230 0.000001960 11 6 -0.000002485 0.000000921 0.000001181 12 6 -0.000001373 -0.000000377 -0.000000004 13 6 0.000000015 -0.000000013 -0.000000169 14 6 0.000000742 -0.000001346 -0.000000955 15 6 0.000002308 -0.000001060 -0.000001089 16 6 0.000000579 -0.000001699 -0.000000990 17 6 -0.000000460 -0.000002530 -0.000001583 18 6 0.000000081 -0.000001315 -0.000000906 19 6 0.000000149 0.000001384 0.000000906 20 6 0.000000030 -0.000000694 -0.000000470 21 6 -0.000000709 -0.000001057 -0.000000510 22 6 -0.000000592 -0.000000451 -0.000000162 23 6 0.000000071 0.000000694 0.000000440 24 6 0.000000779 0.000001121 0.000000628 25 6 0.000000795 0.000000391 0.000000095 26 6 0.000000532 0.000000119 0.000000100 27 6 0.000001167 0.000001227 0.000000658 28 6 0.000001337 0.000001639 0.000000791 29 6 0.000001138 0.000000862 0.000000329 30 6 0.000000474 -0.000000244 -0.000000165 31 6 0.000000157 -0.000000497 -0.000000396 32 1 -0.000002981 0.000003068 0.000002482 33 1 -0.000002313 0.000000737 0.000000813 34 1 0.000000583 0.000000372 0.000000227 35 1 0.000000341 -0.000002020 -0.000001318 36 1 -0.000000714 -0.000003161 -0.000001855 37 1 -0.000001323 -0.000001903 -0.000000959 38 1 -0.000001253 -0.000000694 -0.000000219 39 1 0.000001370 0.000001955 0.000000977 40 1 0.000001333 0.000000741 0.000000199 41 1 0.000001475 0.000001821 0.000000927 42 1 0.000001358 0.000001140 0.000000498 43 1 0.000000157 -0.000000819 -0.000000545 44 1 -0.000001815 -0.000001010 -0.000000288 45 1 -0.000001665 -0.000000612 -0.000000113 46 1 0.000002710 -0.000000432 -0.000000761 47 1 0.000002725 -0.000001942 -0.000001724 48 1 0.000002601 -0.000000965 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000052 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= -8.64D-12 DEPred=-1.49D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00224 0.00297 0.00327 0.00438 0.00744 Eigenvalues --- 0.00861 0.00976 0.01383 0.01562 0.01649 Eigenvalues --- 0.01807 0.01889 0.02044 0.02064 0.02124 Eigenvalues --- 0.02134 0.02149 0.02169 0.02178 0.02187 Eigenvalues --- 0.02195 0.02201 0.02213 0.02217 0.02227 Eigenvalues --- 0.02232 0.02241 0.02245 0.02286 0.02346 Eigenvalues --- 0.02475 0.02494 0.02531 0.03223 0.04653 Eigenvalues --- 0.04744 0.04897 0.05182 0.05503 0.05548 Eigenvalues --- 0.05636 0.05991 0.06143 0.06748 0.07125 Eigenvalues --- 0.07290 0.08448 0.08496 0.09407 0.12579 Eigenvalues --- 0.15053 0.15613 0.15793 0.15917 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16018 0.16074 0.16199 0.16766 0.18385 Eigenvalues --- 0.19184 0.20407 0.21017 0.22029 0.22084 Eigenvalues --- 0.22533 0.22942 0.23377 0.23573 0.23923 Eigenvalues --- 0.24211 0.24723 0.24950 0.24970 0.25020 Eigenvalues --- 0.25171 0.25442 0.25682 0.25829 0.26801 Eigenvalues --- 0.27750 0.28523 0.29606 0.30081 0.30485 Eigenvalues --- 0.31706 0.33323 0.34429 0.34483 0.34562 Eigenvalues --- 0.34590 0.34731 0.34845 0.34968 0.35296 Eigenvalues --- 0.35360 0.35391 0.35423 0.35436 0.35462 Eigenvalues --- 0.35667 0.35906 0.35923 0.36484 0.36900 Eigenvalues --- 0.40779 0.41210 0.41885 0.42153 0.42303 Eigenvalues --- 0.42918 0.43781 0.45369 0.46242 0.46449 Eigenvalues --- 0.46704 0.46947 0.47112 0.47303 0.47446 Eigenvalues --- 0.47826 0.48172 0.49379 0.50705 0.52339 Eigenvalues --- 0.52867 0.53946 0.54329 0.56003 0.59467 Eigenvalues --- 0.64357 0.67308 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.32525819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23687437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 -0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58912 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00001 0.00001 -1.81001 D66 1.32969 -0.00000 0.00000 0.00001 0.00001 1.32969 D67 0.27588 0.00000 0.00000 0.00001 0.00001 0.27589 D68 -2.86760 -0.00000 0.00000 0.00001 0.00001 -2.86759 D69 -0.01406 -0.00000 0.00000 -0.00000 -0.00000 -0.01406 D70 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D71 3.10075 -0.00000 0.00000 0.00000 0.00000 3.10075 D72 -0.02844 0.00000 0.00000 0.00000 0.00000 -0.02843 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28470 0.00000 0.00000 0.00003 0.00003 -0.28467 D75 -0.29984 0.00000 0.00000 0.00003 0.00003 -0.29981 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13301 -0.00000 0.00000 0.00000 0.00000 3.13301 D78 -0.02827 0.00000 0.00000 0.00000 0.00000 -0.02827 D79 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D80 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D81 -3.13640 -0.00000 0.00000 -0.00000 -0.00000 -3.13640 D82 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D83 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D84 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11527 0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-1.186536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984244 6.706260 2 9 0 -2.014386 10.796725 2.824220 3 9 0 2.463626 9.476461 0.054186 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159939 5.095574 6 7 0 2.108603 10.875452 5.924758 7 7 0 2.701075 12.489786 4.454103 8 7 0 -0.529424 7.361505 6.476581 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051122 11.699770 5.501935 11 6 0 1.454289 12.114814 4.224515 12 6 0 -0.144477 10.404090 5.144576 13 6 0 -0.084111 9.167657 4.204791 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376614 7.099730 3.447346 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201422 7.296693 8.061920 18 6 0 -0.888165 7.035728 7.764610 19 6 0 3.016115 4.736572 11.211094 20 6 0 0.111775 6.450667 8.664173 21 6 0 -0.089861 6.417335 10.052411 22 6 0 0.857271 5.852907 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351147 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203582 9.323560 2.033318 28 6 0 1.350477 9.800567 0.738704 29 6 0 0.394060 10.599757 0.128396 30 6 0 -0.749455 10.926332 0.851613 31 6 0 -0.894098 10.448239 2.145015 32 1 0 4.024327 11.735872 5.972645 33 1 0 0.793139 12.501551 3.462184 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242519 8.956706 4.125369 36 1 0 -2.739554 7.104373 8.979587 37 1 0 -0.985700 6.851874 10.484631 38 1 0 0.697481 5.832461 11.965092 39 1 0 3.163884 4.934792 8.549111 40 1 0 1.454614 5.937150 7.061527 41 1 0 1.972562 8.706196 2.480957 42 1 0 0.543254 10.955750 -0.885254 43 1 0 -1.529950 11.547880 0.425553 44 1 0 -0.974891 11.057115 4.874057 45 1 0 -0.276501 10.078921 6.177712 46 1 0 -0.498338 6.482906 3.651042 47 1 0 -2.273699 6.494707 3.601349 48 1 0 -1.346468 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241503 4.796019 0.000000 5 N 5.414214 3.858136 5.491413 2.827820 0.000000 6 N 5.917874 5.159319 6.045398 3.047659 1.349146 7 N 7.604115 5.268637 5.338144 4.416483 2.190414 8 N 2.553794 5.229301 7.394494 2.727037 4.351485 9 N 9.344855 12.619548 13.023640 8.918791 10.073969 10 C 7.198376 5.800432 5.913224 3.990468 2.080810 11 C 6.559031 3.966092 5.036994 3.753266 1.344743 12 C 4.052478 3.005790 5.794374 2.422952 1.442423 13 C 4.016682 2.878507 4.879943 1.405037 2.474873 14 C 2.853982 2.985708 5.900305 2.441653 3.831605 15 C 3.744801 3.803001 5.648878 2.946807 5.025137 16 C 1.735294 4.200165 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520392 4.940309 5.874672 18 C 2.541743 6.310383 8.754560 4.026057 5.293263 19 C 8.184123 11.505262 12.134595 7.885956 9.077218 20 C 3.979970 7.583788 9.424357 4.683586 5.987951 21 C 4.700469 8.667733 10.763041 5.996174 6.959762 22 C 6.075079 9.888224 11.539885 6.874589 7.862203 23 C 6.759611 10.151811 11.112332 6.676527 7.915695 24 C 6.290315 9.249864 9.821349 5.529435 7.076562 25 C 4.973016 7.936097 8.907125 4.400256 6.065387 26 C 5.254806 2.375982 3.627867 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033694 4.571839 29 C 7.848440 3.620342 2.355929 4.946533 5.045928 30 C 6.926564 2.346919 3.614125 4.796943 4.628599 31 C 5.593918 1.355657 4.073110 3.684525 3.622363 32 H 7.993137 6.874637 6.524483 4.708022 3.122810 33 H 6.729304 3.345986 4.853467 4.245950 2.133530 34 H 4.077172 4.769230 5.746972 0.978843 3.236513 35 H 2.858950 2.265106 6.244395 3.361204 4.105494 36 H 2.451055 7.214421 10.600125 6.001666 6.793058 37 H 4.426902 8.677669 11.295153 6.499884 7.202858 38 H 6.776670 10.749590 12.580449 7.893377 8.701780 39 H 7.115666 9.692838 9.658202 5.725023 7.416815 40 H 4.911203 7.321489 7.915027 3.567310 5.592900 41 H 6.561676 4.514852 2.593004 2.248523 3.694356 42 H 8.887260 4.508549 2.599744 5.991393 6.008611 43 H 7.368478 2.559788 4.514127 5.766984 5.365396 44 H 4.108793 2.313046 6.128052 3.364909 2.072402 45 H 3.472714 3.844658 6.735638 2.717750 2.046474 46 H 4.221844 4.646620 5.538228 2.604045 5.144139 47 H 3.518540 4.379330 6.626874 3.933248 5.938434 48 H 4.646056 3.475219 4.927549 3.337848 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389507 0.000000 9 N 9.081468 11.159221 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847129 0.000000 11 C 2.203400 1.322040 5.621465 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958939 3.466748 13 C 3.268463 4.342345 2.936242 9.932592 4.233659 14 C 4.599274 5.839084 2.466981 10.019226 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710352 6.397643 1.304286 8.879957 5.967911 17 C 5.995940 8.001189 2.305011 7.760187 7.316408 18 C 5.206645 7.320440 1.376170 6.856126 6.510834 19 C 8.151980 10.289242 6.471223 1.163349 9.004546 20 C 5.574087 7.803853 2.454857 5.389471 6.796513 21 C 6.461081 8.718086 3.724410 4.831535 7.647007 22 C 7.173938 9.428383 4.867730 3.509040 8.249345 23 C 7.105570 9.309149 5.075066 2.592284 8.079748 24 C 6.307079 8.456163 4.238822 3.509310 7.275573 25 C 5.490955 7.664794 2.858260 4.832212 6.593718 26 C 3.957328 4.230380 4.394374 11.253222 4.541365 27 C 4.286110 4.257660 5.157088 11.402459 4.592502 28 C 5.350261 4.781235 6.512011 12.711426 5.402549 29 C 6.050907 5.254166 7.185997 13.809726 6.094663 30 C 5.823048 5.227665 6.663083 13.695347 6.055418 31 C 4.846151 4.735511 5.331358 12.482889 5.329165 32 H 2.100622 2.150663 6.334484 9.547293 1.081666 33 H 3.230931 2.150410 6.103756 12.181674 3.146732 34 H 3.242907 4.991470 1.871942 8.084206 4.357453 35 H 5.084452 6.085215 3.317764 10.924895 6.118984 36 H 6.859858 8.892869 3.349004 7.722094 8.169679 37 H 6.823220 9.041328 4.066002 5.637483 8.038985 38 H 7.994290 10.234711 5.828124 3.490078 9.040871 39 H 6.579688 8.605882 4.881069 3.490957 7.420439 40 H 5.109479 7.161659 2.511444 5.648274 6.179721 41 H 4.072339 4.328924 4.902361 10.586840 4.387605 42 H 6.988064 5.959714 8.262315 14.807606 6.902112 43 H 6.628158 5.917599 7.425747 14.614082 6.839513 44 H 3.262654 3.967572 4.052661 10.891569 4.125047 45 H 2.527285 4.201077 2.745477 9.134492 3.762565 46 H 5.591099 6.853011 2.959150 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028994 6.810040 4.157533 11.270978 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544924 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162694 4.732635 4.781313 3.914690 4.691844 18 C 6.619402 4.331687 4.226575 3.661960 4.345279 19 C 10.280566 8.883284 8.850661 8.888981 9.228021 20 C 7.320893 5.299319 5.225562 4.916104 5.463687 21 C 8.295182 6.323293 6.462117 6.129655 6.763747 22 C 9.166428 7.399308 7.522809 7.323884 7.871965 23 C 9.169142 7.597750 7.555083 7.514611 7.902889 24 C 8.297709 6.772560 6.532890 6.569572 6.831101 25 C 7.331452 5.582430 5.284254 5.209782 5.523501 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558755 2.529378 3.631770 3.688131 28 C 4.185378 4.691571 3.804258 4.784194 4.697689 29 C 4.494181 5.048799 4.347016 5.135728 5.138181 30 C 4.200648 4.366723 3.844402 4.425719 4.666266 31 C 3.552001 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526455 4.801394 5.821316 34 H 4.364505 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745084 2.170145 1.093045 2.158209 36 H 8.081061 5.685935 5.840136 4.953269 5.697659 37 H 8.534702 6.468545 6.753673 6.299221 7.052490 38 H 9.997863 8.253976 8.482729 8.257849 8.857756 39 H 8.554388 7.242191 6.880388 7.045086 7.164572 40 H 6.797953 5.117162 4.578732 4.582196 4.736005 41 H 3.863583 3.802574 2.722949 3.875163 3.838179 42 H 5.318191 6.093945 5.431337 6.189488 6.109518 43 H 4.864073 5.049452 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753186 4.188165 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868780 7.214311 6.515926 10.419084 7.308474 28 C 6.129098 8.515566 7.875227 11.751142 8.693059 29 C 6.577130 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201891 7.933825 12.641657 9.044855 31 C 4.514005 6.830161 6.574581 11.406432 7.713092 32 H 6.758564 7.926622 7.031008 8.800457 7.105335 33 H 5.676883 7.564094 7.156317 11.192950 8.008630 34 H 2.412662 4.131636 3.108427 7.020854 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236282 9.646876 6.839744 42 H 7.644923 10.048576 9.603941 13.824430 10.567569 43 H 6.510081 8.765704 8.639048 13.542101 9.826072 44 H 3.359334 5.080120 4.953218 9.799767 6.063431 45 H 2.559074 3.872513 3.486173 8.044684 4.415595 46 H 2.756284 4.797769 4.168815 8.517948 5.050223 47 H 2.702937 4.532671 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949208 7.849421 6.649558 27 C 8.626992 9.520598 9.268618 8.057418 6.989160 28 C 10.013289 10.904902 10.627496 9.395509 8.354347 29 C 10.780208 11.772957 11.622260 10.444056 9.319503 30 C 10.267463 11.363572 11.376868 10.291340 9.073665 31 C 8.911896 10.034654 10.110764 9.076598 7.823985 32 H 7.864977 8.296968 8.020499 7.270361 6.782662 33 H 9.012684 9.970501 10.030218 9.139642 8.090988 34 H 5.029862 5.920572 5.767982 4.661201 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951589 8.567895 7.305633 6.341100 42 H 11.858776 12.839064 12.658863 11.460849 10.359849 43 H 11.003305 12.152294 12.248397 11.207922 9.956678 44 H 7.009008 8.164334 8.484997 7.726767 6.498031 45 H 5.334355 6.431892 6.740047 6.042474 4.861821 46 H 6.414723 7.393658 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412407 6.187812 6.973151 7.047647 33 H 3.029301 3.508525 3.875988 3.858785 3.417015 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101969 36 H 7.271818 8.289980 9.586968 10.019023 9.199556 37 H 8.272374 9.073416 10.446798 11.099637 10.461934 38 H 9.975286 10.539642 11.924934 12.764268 12.310588 39 H 8.075290 8.096890 9.379055 10.520085 10.510198 40 H 5.840316 6.067427 7.410460 8.422171 8.265161 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960292 4.030879 45 H 3.453172 4.465111 5.683955 6.108612 5.413790 46 H 3.330036 3.685496 4.786095 5.491254 5.257747 47 H 4.009213 4.748959 5.679621 6.002480 5.433568 48 H 2.665093 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363934 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985349 4.936071 0.000000 35 H 2.822182 7.099969 4.713911 3.478381 0.000000 36 H 7.829337 8.731699 8.488297 5.171525 5.219350 37 H 9.082479 8.325372 9.186832 5.558747 6.815432 38 H 10.966879 9.045861 10.806728 6.942834 8.936765 39 H 9.374314 7.323471 9.420887 4.961542 8.060674 40 H 7.073786 6.435392 7.515596 2.703067 5.604242 41 H 3.371247 5.057723 4.093722 3.176214 4.531418 42 H 3.392061 7.730281 4.620840 6.934219 6.071495 43 H 2.137771 7.852106 3.940476 6.552809 4.572808 44 H 2.797307 5.163312 2.684345 3.641834 2.564982 45 H 4.096396 4.613530 3.793067 2.552804 3.055602 46 H 4.260119 7.310129 6.158544 2.615640 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079645 7.765027 5.621506 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732045 9.991647 7.243289 5.377500 42 H 11.087155 12.184161 13.834857 11.494646 9.442894 43 H 9.714905 11.114572 13.068604 11.478554 9.188256 44 H 5.966035 7.011612 8.965301 8.253382 6.074665 45 H 4.771276 5.428291 7.243952 6.627356 4.575167 46 H 5.814005 6.860874 8.424754 6.308693 3.967779 47 H 5.432693 7.011853 8.900488 7.515384 5.117032 48 H 6.732079 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956904 4.509781 0.000000 45 H 4.539675 7.164239 6.067644 1.773169 0.000000 46 H 3.523842 6.455171 6.092780 4.758809 4.400522 47 H 4.916980 6.925730 6.014432 4.911441 4.844898 48 H 3.563075 5.188436 4.586212 4.420226 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677403477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133340580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000197 -0.000003005 -0.000001906 2 9 -0.000000334 -0.000001652 -0.000000937 3 9 0.000002217 0.000002623 0.000001222 4 8 0.000000642 0.000000717 0.000000333 5 7 -0.000001988 0.000001044 0.000000734 6 7 -0.000002055 0.000001348 0.000001305 7 7 -0.000002937 0.000002247 0.000001737 8 7 0.000000290 -0.000000785 -0.000000574 9 7 0.000000096 0.000001984 0.000001196 10 6 -0.000002769 0.000002133 0.000002172 11 6 -0.000002467 0.000001018 0.000001179 12 6 -0.000001506 -0.000000555 -0.000000050 13 6 0.000000257 -0.000000073 -0.000000212 14 6 0.000000753 -0.000001308 -0.000000883 15 6 0.000002306 -0.000001065 -0.000001059 16 6 0.000000345 -0.000001729 -0.000001189 17 6 -0.000000388 -0.000002481 -0.000001636 18 6 0.000000104 -0.000001525 -0.000000844 19 6 0.000000198 0.000001343 0.000000950 20 6 0.000000021 -0.000000651 -0.000000352 21 6 -0.000000723 -0.000001037 -0.000000700 22 6 -0.000000540 -0.000000417 -0.000000153 23 6 -0.000000076 0.000000766 0.000000463 24 6 0.000000753 0.000001095 0.000000486 25 6 0.000000786 0.000000391 0.000000153 26 6 0.000000431 0.000000221 -0.000000017 27 6 0.000001281 0.000001269 0.000000499 28 6 0.000001314 0.000001550 0.000000972 29 6 0.000001176 0.000000902 0.000000240 30 6 0.000000507 -0.000000223 -0.000000238 31 6 -0.000000069 -0.000000537 -0.000000198 32 1 -0.000002961 0.000003092 0.000002480 33 1 -0.000002242 0.000000703 0.000000912 34 1 0.000000583 0.000000388 0.000000314 35 1 0.000000340 -0.000001933 -0.000001350 36 1 -0.000000642 -0.000003155 -0.000001841 37 1 -0.000001294 -0.000001872 -0.000000965 38 1 -0.000001228 -0.000000682 -0.000000211 39 1 0.000001377 0.000001910 0.000000996 40 1 0.000001315 0.000000690 0.000000213 41 1 0.000001419 0.000001872 0.000000890 42 1 0.000001355 0.000001152 0.000000489 43 1 0.000000133 -0.000000807 -0.000000550 44 1 -0.000001875 -0.000001009 -0.000000406 45 1 -0.000001716 -0.000000582 -0.000000060 46 1 0.000002700 -0.000000437 -0.000000776 47 1 0.000002713 -0.000001967 -0.000001740 48 1 0.000002597 -0.000000968 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001347 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 0.000000052 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 3.96D-11 DEPred=-1.19D-11 R=-3.33D+00 Trust test=-3.33D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00299 0.00336 0.00470 0.00681 Eigenvalues --- 0.00871 0.00973 0.01425 0.01546 0.01649 Eigenvalues --- 0.01807 0.01891 0.02044 0.02064 0.02124 Eigenvalues --- 0.02133 0.02150 0.02170 0.02179 0.02187 Eigenvalues --- 0.02196 0.02202 0.02214 0.02217 0.02228 Eigenvalues --- 0.02232 0.02241 0.02246 0.02286 0.02342 Eigenvalues --- 0.02480 0.02492 0.02540 0.03221 0.04656 Eigenvalues --- 0.04742 0.04896 0.05188 0.05474 0.05550 Eigenvalues --- 0.05636 0.05997 0.06162 0.06724 0.07152 Eigenvalues --- 0.07241 0.08460 0.08496 0.09382 0.12552 Eigenvalues --- 0.14810 0.15653 0.15815 0.15923 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16016 0.16081 0.16203 0.16739 0.18385 Eigenvalues --- 0.19178 0.20470 0.21102 0.22028 0.22180 Eigenvalues --- 0.22589 0.22949 0.23360 0.23580 0.23925 Eigenvalues --- 0.24212 0.24717 0.24956 0.24975 0.25022 Eigenvalues --- 0.25162 0.25478 0.25701 0.25834 0.26874 Eigenvalues --- 0.27468 0.28546 0.29583 0.30092 0.30453 Eigenvalues --- 0.31593 0.33343 0.34423 0.34486 0.34554 Eigenvalues --- 0.34593 0.34737 0.34848 0.34956 0.35295 Eigenvalues --- 0.35360 0.35392 0.35419 0.35434 0.35462 Eigenvalues --- 0.35666 0.35905 0.35920 0.36486 0.36922 Eigenvalues --- 0.40797 0.41259 0.41921 0.42110 0.42310 Eigenvalues --- 0.42885 0.43719 0.45369 0.46288 0.46393 Eigenvalues --- 0.46719 0.46958 0.47109 0.47284 0.47454 Eigenvalues --- 0.47828 0.48169 0.49366 0.50685 0.52360 Eigenvalues --- 0.52915 0.53991 0.54384 0.55998 0.59514 Eigenvalues --- 0.64118 0.67238 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.58697982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31013689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 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3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.199745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984252 6.706261 2 9 0 -2.014386 10.796716 2.824220 3 9 0 2.463637 9.476477 0.054193 4 8 0 1.049207 8.394197 4.507267 5 7 0 1.083064 11.159943 5.095572 6 7 0 2.108606 10.875455 5.924744 7 7 0 2.701052 12.489808 4.454100 8 7 0 -0.529423 7.361499 6.476580 9 7 0 3.815000 4.264349 11.912643 10 6 0 3.051114 11.699784 5.501921 11 6 0 1.454268 12.114829 4.224518 12 6 0 -0.144479 10.404086 5.144576 13 6 0 -0.084108 9.167652 4.204791 14 6 0 -1.387657 8.321987 4.372562 15 6 0 -1.376607 7.099723 3.447345 16 6 0 -1.519674 7.874208 5.800049 17 6 0 -2.201417 7.296703 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016108 4.736560 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089848 6.417359 10.052414 22 6 0 0.857281 5.852928 10.892013 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251878 5.351112 8.964619 25 6 0 1.295171 5.914851 8.134208 26 6 0 0.062803 9.644539 2.768814 27 6 0 1.203590 9.323565 2.033321 28 6 0 1.350485 9.800575 0.738709 29 6 0 0.394067 10.599763 0.128401 30 6 0 -0.749452 10.926331 0.851615 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024324 11.735890 5.972623 33 1 0 0.793108 12.501569 3.462197 34 1 0 0.850103 7.942040 5.352280 35 1 0 -2.242515 8.956699 4.125365 36 1 0 -2.739548 7.104388 8.979592 37 1 0 -0.985676 6.851922 10.484634 38 1 0 0.697501 5.832503 11.965097 39 1 0 3.163856 4.934734 8.549107 40 1 0 1.454589 5.937100 7.061523 41 1 0 1.972571 8.706203 2.480960 42 1 0 0.543261 10.955759 -0.885249 43 1 0 -1.529949 11.547877 0.425556 44 1 0 -0.974897 11.057106 4.874057 45 1 0 -0.276500 10.078917 6.177712 46 1 0 -0.498331 6.482900 3.651044 47 1 0 -2.273692 6.494700 3.601346 48 1 0 -1.346458 7.412720 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796021 0.000000 5 N 5.414205 3.858130 5.491406 2.827826 0.000000 6 N 5.917872 5.159313 6.045375 3.047656 1.349146 7 N 7.604104 5.268627 5.338139 4.416498 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351492 9 N 9.344855 12.619547 13.023644 8.918792 10.073983 10 C 7.198371 5.800423 5.913203 3.990473 2.080810 11 C 6.559017 3.966083 5.036998 3.753282 1.344743 12 C 4.052467 3.005788 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744807 3.802999 5.648886 2.946807 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520394 4.940307 5.874665 18 C 2.541743 6.310377 8.754562 4.026056 5.293264 19 C 8.184122 11.505261 12.134599 7.885957 9.077231 20 C 3.979970 7.583784 9.424360 4.683585 5.987957 21 C 4.700469 8.667721 10.763035 5.996164 6.959749 22 C 6.075080 9.888214 11.539880 6.874581 7.862195 23 C 6.759610 10.151809 11.112336 6.676527 7.915707 24 C 6.290314 9.249870 9.821363 5.529445 7.076592 25 C 4.973015 7.936103 8.907139 4.400267 6.065417 26 C 5.254803 2.375982 3.627868 2.357662 2.958240 27 C 6.423555 3.626439 2.351181 2.647257 3.572701 28 C 7.602491 4.082157 1.346369 4.033696 4.571832 29 C 7.848437 3.620342 2.355929 4.946534 5.045920 30 C 6.926559 2.346919 3.614125 4.796944 4.628591 31 C 5.593912 1.355657 4.073110 3.684525 3.622357 32 H 7.993136 6.874627 6.524455 4.708025 3.122810 33 H 6.729285 3.345976 4.853488 4.245970 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236521 35 H 2.858949 2.265101 6.244396 3.361204 4.105492 36 H 2.451056 7.214412 10.600127 6.001663 6.793048 37 H 4.426903 8.677649 11.295139 6.499868 7.202828 38 H 6.776671 10.749576 12.580439 7.893365 8.701762 39 H 7.115665 9.692850 9.658225 5.725041 7.416861 40 H 4.911200 7.321501 7.915051 3.567335 5.592949 41 H 6.561677 4.514852 2.593004 2.248526 3.694354 42 H 8.887258 4.508549 2.599744 5.991395 6.008601 43 H 7.368472 2.559788 4.514127 5.766984 5.365387 44 H 4.108776 2.313044 6.128050 3.364909 2.072402 45 H 3.472704 3.844657 6.735635 2.717750 2.046475 46 H 4.221849 4.646619 5.538240 2.604044 5.144142 47 H 3.518551 4.379327 6.626883 3.933248 5.938435 48 H 4.646062 3.475218 4.927556 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081489 11.159252 7.616897 0.000000 10 C 1.321597 1.358164 5.708847 9.847161 0.000000 11 C 2.203400 1.322039 5.621473 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466748 13 C 3.268459 4.342349 2.936243 9.932593 4.233658 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833292 3.156344 10.327313 6.707202 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995941 8.001184 2.305011 7.760186 7.316408 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152000 10.289271 6.471223 1.163349 9.004576 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461074 8.718078 3.724408 4.831536 7.647002 22 C 7.173936 9.428382 4.867729 3.509040 8.249346 23 C 7.105588 9.309174 5.075066 2.592284 8.079774 24 C 6.307117 8.456211 4.238823 3.509309 7.275623 25 C 5.490993 7.664839 2.858262 4.832211 6.593764 26 C 3.957317 4.230379 4.394375 11.253223 4.541356 27 C 4.286092 4.257660 5.157091 11.402461 4.592489 28 C 5.350240 4.781228 6.512013 12.711429 5.402530 29 C 6.050888 5.254154 7.185998 13.809729 6.094643 30 C 5.823033 5.227651 6.663083 13.695348 6.055401 31 C 4.846140 4.735502 5.331357 12.482890 5.329153 32 H 2.100622 2.150663 6.334499 9.547333 1.081666 33 H 3.230931 2.150410 6.103762 12.181693 3.146732 34 H 3.242911 4.991486 1.871943 8.084206 4.357463 35 H 5.084451 6.085211 3.317764 10.924895 6.118982 36 H 6.859857 8.892860 3.349004 7.722092 8.169677 37 H 6.823196 9.041298 4.065998 5.637483 8.038960 38 H 7.994277 10.234697 5.828121 3.490079 9.040859 39 H 6.579742 8.605952 4.881072 3.490956 7.420509 40 H 5.109536 7.161725 2.511449 5.648274 6.179788 41 H 4.072322 4.328930 4.902365 10.586843 4.387595 42 H 6.988043 5.959699 8.262317 14.807609 6.902089 43 H 6.628145 5.917582 7.425746 14.614083 6.839496 44 H 3.262657 3.967569 4.052658 10.891572 4.125047 45 H 2.527290 4.201077 2.745479 9.134495 3.762568 46 H 5.591097 6.853021 2.959147 9.580230 6.575727 47 H 6.617683 7.836874 3.472864 10.541550 7.684962 48 H 6.028988 6.810042 4.157530 11.270973 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280586 8.883288 8.850662 8.888980 9.228017 20 C 7.320900 5.299318 5.225561 4.916103 5.463685 21 C 8.295169 6.323278 6.462108 6.129651 6.763749 22 C 9.166421 7.399296 7.522802 7.323881 7.871965 23 C 9.169159 7.597752 7.555084 7.514610 7.902885 24 C 8.297746 6.772576 6.532899 6.569573 6.831094 25 C 7.331487 5.582447 5.284263 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529379 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844401 4.425719 4.666269 31 C 3.551996 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552557 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364519 2.663456 1.921355 2.472200 3.049018 35 H 4.863108 2.745082 2.170145 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697664 37 H 8.534669 6.468516 6.753656 6.299215 7.052494 38 H 9.997844 8.253957 8.482717 8.257845 8.857758 39 H 8.554445 7.242217 6.880403 7.045089 7.164562 40 H 6.798009 5.117193 4.578752 4.582200 4.735994 41 H 3.863594 3.802572 2.722950 3.875166 3.838186 42 H 5.318185 6.093941 5.431337 6.189489 6.109523 43 H 4.864062 5.049450 4.694523 5.099556 5.379665 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715611 10.202077 6.705110 27 C 4.868782 7.214311 6.515927 10.419086 7.308476 28 C 6.129100 8.515566 7.875228 11.751145 8.693060 29 C 6.577131 8.977055 8.523975 12.809307 9.494953 30 C 5.864785 8.201887 7.933822 12.641658 9.044854 31 C 4.514003 6.830156 6.574578 11.406432 7.713090 32 H 6.758571 7.926627 7.031021 8.800494 7.105356 33 H 5.676881 7.564079 7.156315 11.192967 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026873 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236285 9.646880 6.839747 42 H 7.644924 10.048574 9.603941 13.824432 10.567569 43 H 6.510079 8.765698 8.639045 13.542102 9.826070 44 H 3.359328 5.080106 4.953211 9.799769 6.063427 45 H 2.559073 3.872503 3.486169 8.044687 4.415593 46 H 2.756284 4.797773 4.168815 8.517943 5.050221 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949209 7.849430 6.649568 27 C 8.626984 9.520592 9.268620 8.057430 6.989172 28 C 10.013282 10.904896 10.627498 9.395521 8.354359 29 C 10.780200 11.772950 11.622262 10.444067 9.319514 30 C 10.267454 11.363564 11.376868 10.291349 9.073674 31 C 8.911886 10.034645 10.110764 9.076606 7.823993 32 H 7.864977 8.296974 8.020533 7.270418 6.782714 33 H 9.012667 9.970492 10.030232 9.139676 8.091020 34 H 5.029853 5.920564 5.767982 4.661209 3.470836 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174306 8.951584 8.567899 7.305647 6.341114 42 H 11.858767 12.839057 12.658865 11.460860 10.359861 43 H 11.003295 12.152285 12.248397 11.207930 9.956686 44 H 7.008990 8.164321 8.484997 7.726780 6.498044 45 H 5.334338 6.431879 6.740049 6.042489 4.861838 46 H 6.414724 7.393658 7.255675 6.089225 4.861901 47 H 6.811125 7.960445 8.092356 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412389 6.187788 6.973126 7.047627 33 H 3.029314 3.508546 3.876006 3.858795 3.417017 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009113 5.062307 4.101967 36 H 7.271815 8.289979 9.586967 10.019020 9.199551 37 H 8.272358 9.073401 10.446783 11.099621 10.461916 38 H 9.975274 10.539631 11.924923 12.764256 12.310575 39 H 8.075307 8.096910 9.379075 10.520104 10.510214 40 H 5.840336 6.067450 7.410483 8.422192 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748965 5.679627 6.002485 5.433570 48 H 2.665095 3.207624 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822179 7.099967 4.713905 3.478381 0.000000 36 H 7.829331 8.731702 8.488278 5.171522 5.219350 37 H 9.082460 8.325352 9.186795 5.558732 6.815427 38 H 10.966866 9.045854 10.806706 6.942823 8.936761 39 H 9.374329 7.323550 9.420939 4.961557 8.060679 40 H 7.073803 6.435464 7.515647 2.703091 5.604247 41 H 3.371247 5.057707 4.093746 3.176217 4.531420 42 H 3.392062 7.730253 4.620848 6.934220 6.071494 43 H 2.137771 7.852086 3.940471 6.552809 4.572805 44 H 2.797305 5.163313 2.684336 3.641834 2.564977 45 H 4.096396 4.613535 3.793063 2.552805 3.055605 46 H 4.260121 7.310132 6.158559 2.615639 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079647 7.765022 5.621516 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732032 9.991637 7.243311 5.377526 42 H 11.087153 12.184144 13.834845 11.494665 9.442914 43 H 9.714899 11.114553 13.068590 11.478569 9.188272 44 H 5.966019 7.011581 8.965280 8.253405 6.074691 45 H 4.771264 5.428260 7.243931 6.627381 4.575198 46 H 5.814010 6.860877 8.424756 6.308680 3.967765 47 H 5.432703 7.011865 8.900496 7.515368 5.117013 48 H 6.732085 8.111646 9.907445 8.018068 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455179 6.092783 4.758806 4.400523 47 H 4.916987 6.925735 6.014432 4.911436 4.844899 48 H 3.563079 5.188443 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677529689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133466663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000282 -0.000003014 -0.000001862 2 9 -0.000000520 -0.000001570 -0.000000971 3 9 0.000002130 0.000002617 0.000001283 4 8 0.000000639 0.000000777 0.000000307 5 7 -0.000002059 0.000000602 0.000000776 6 7 -0.000002315 0.000001572 0.000001340 7 7 -0.000002712 0.000002158 0.000001814 8 7 0.000000381 -0.000000923 -0.000000669 9 7 0.000000071 0.000001998 0.000001185 10 6 -0.000002711 0.000002245 0.000001976 11 6 -0.000002448 0.000001120 0.000001265 12 6 -0.000001379 -0.000000336 0.000000021 13 6 0.000000058 -0.000000117 -0.000000113 14 6 0.000000747 -0.000001306 -0.000000985 15 6 0.000002293 -0.000001131 -0.000001141 16 6 0.000000494 -0.000001645 -0.000001027 17 6 -0.000000366 -0.000002574 -0.000001548 18 6 0.000000077 -0.000001325 -0.000000937 19 6 0.000000322 0.000001276 0.000001058 20 6 0.000000009 -0.000000685 -0.000000468 21 6 -0.000000707 -0.000001062 -0.000000577 22 6 -0.000000810 -0.000000344 -0.000000084 23 6 0.000000030 0.000000726 0.000000364 24 6 0.000000809 0.000001122 0.000000425 25 6 0.000000721 0.000000439 0.000000114 26 6 0.000000546 0.000000136 0.000000050 27 6 0.000001145 0.000001241 0.000000643 28 6 0.000001445 0.000001606 0.000000738 29 6 0.000001118 0.000000859 0.000000350 30 6 0.000000446 -0.000000224 -0.000000188 31 6 0.000000172 -0.000000514 -0.000000394 32 1 -0.000002994 0.000003059 0.000002477 33 1 -0.000002298 0.000000711 0.000000828 34 1 0.000000559 0.000000440 0.000000178 35 1 0.000000350 -0.000002008 -0.000001317 36 1 -0.000000721 -0.000003152 -0.000001883 37 1 -0.000001295 -0.000001917 -0.000000959 38 1 -0.000001233 -0.000000710 -0.000000189 39 1 0.000001409 0.000001939 0.000000989 40 1 0.000001347 0.000000726 0.000000224 41 1 0.000001469 0.000001830 0.000000923 42 1 0.000001366 0.000001142 0.000000487 43 1 0.000000160 -0.000000815 -0.000000545 44 1 -0.000001816 -0.000001021 -0.000000285 45 1 -0.000001690 -0.000000630 -0.000000114 46 1 0.000002714 -0.000000430 -0.000000758 47 1 0.000002728 -0.000001928 -0.000001718 48 1 0.000002598 -0.000000962 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000045 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= -4.46D-11 DEPred=-8.20D-12 R= 5.43D+00 Trust test= 5.43D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00286 0.00318 0.00425 0.00776 Eigenvalues --- 0.00860 0.00969 0.01386 0.01565 0.01650 Eigenvalues --- 0.01807 0.01890 0.02044 0.02064 0.02124 Eigenvalues --- 0.02135 0.02150 0.02169 0.02179 0.02187 Eigenvalues --- 0.02196 0.02201 0.02215 0.02217 0.02227 Eigenvalues --- 0.02232 0.02242 0.02245 0.02288 0.02360 Eigenvalues --- 0.02475 0.02498 0.02528 0.03235 0.04659 Eigenvalues --- 0.04752 0.04891 0.05191 0.05500 0.05550 Eigenvalues --- 0.05636 0.05995 0.06142 0.06749 0.07173 Eigenvalues --- 0.07316 0.08459 0.08496 0.09394 0.12597 Eigenvalues --- 0.15051 0.15649 0.15797 0.15931 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16017 0.16089 0.16211 0.16772 0.18418 Eigenvalues --- 0.19218 0.20407 0.21161 0.22029 0.22097 Eigenvalues --- 0.22533 0.22941 0.23385 0.23581 0.23942 Eigenvalues --- 0.24226 0.24729 0.24961 0.24974 0.25020 Eigenvalues --- 0.25171 0.25477 0.25729 0.25837 0.26906 Eigenvalues --- 0.27730 0.28481 0.29613 0.30108 0.30482 Eigenvalues --- 0.31677 0.33347 0.34424 0.34477 0.34546 Eigenvalues --- 0.34594 0.34733 0.34856 0.34965 0.35294 Eigenvalues --- 0.35360 0.35390 0.35416 0.35437 0.35463 Eigenvalues --- 0.35669 0.35907 0.35925 0.36491 0.36954 Eigenvalues --- 0.41039 0.41253 0.41916 0.42195 0.42306 Eigenvalues --- 0.42950 0.43809 0.45371 0.46195 0.46367 Eigenvalues --- 0.46680 0.46937 0.47108 0.47317 0.47488 Eigenvalues --- 0.47831 0.48245 0.49401 0.50782 0.52362 Eigenvalues --- 0.52898 0.53967 0.54395 0.55972 0.59512 Eigenvalues --- 0.64281 0.67277 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.18616047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11821361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 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 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.603382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984239 6.706258 2 9 0 -2.014385 10.796732 2.824223 3 9 0 2.463613 9.476450 0.054176 4 8 0 1.049203 8.394203 4.507264 5 7 0 1.083077 11.159936 5.095576 6 7 0 2.108601 10.875451 5.924771 7 7 0 2.701092 12.489770 4.454108 8 7 0 -0.529423 7.361510 6.476582 9 7 0 3.815009 4.264374 11.912647 10 6 0 3.051127 11.699760 5.501949 11 6 0 1.454307 12.114803 4.224513 12 6 0 -0.144475 10.404093 5.144575 13 6 0 -0.084112 9.167660 4.204790 14 6 0 -1.387662 8.321997 4.372564 15 6 0 -1.376617 7.099733 3.447346 16 6 0 -1.519676 7.874215 5.800051 17 6 0 -2.201423 7.296687 8.061918 18 6 0 -0.888165 7.035728 7.764609 19 6 0 3.016117 4.736580 11.211097 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089869 6.417319 10.052409 22 6 0 0.857262 5.852894 10.892008 23 6 0 2.034556 5.316122 10.349398 24 6 0 2.251905 5.351171 8.964624 25 6 0 1.295195 5.914903 8.134212 26 6 0 0.062796 9.644543 2.768811 27 6 0 1.203576 9.323557 2.033313 28 6 0 1.350468 9.800561 0.738697 29 6 0 0.394051 10.599753 0.128392 30 6 0 -0.749460 10.926333 0.851611 31 6 0 -0.894100 10.448242 2.145015 32 1 0 4.024329 11.735861 5.972667 33 1 0 0.793164 12.501538 3.462174 34 1 0 0.850099 7.942048 5.352277 35 1 0 -2.242519 8.956710 4.125370 36 1 0 -2.739557 7.104363 8.979582 37 1 0 -0.985717 6.851843 10.484627 38 1 0 0.697464 5.832433 11.965090 39 1 0 3.163903 4.934831 8.549116 40 1 0 1.454631 5.937185 7.061531 41 1 0 1.972555 8.706191 2.480950 42 1 0 0.543243 10.955744 -0.885260 43 1 0 -1.529955 11.547882 0.425554 44 1 0 -0.974886 11.057122 4.874055 45 1 0 -0.276502 10.078924 6.177710 46 1 0 -0.498341 6.482909 3.651041 47 1 0 -2.273702 6.494712 3.601351 48 1 0 -1.346472 7.412731 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414220 3.858139 5.491422 2.827815 0.000000 6 N 5.917873 5.159322 6.045422 3.047662 1.349146 7 N 7.604121 5.268646 5.338155 4.416473 2.190414 8 N 2.553794 5.229301 7.394494 2.727037 4.351479 9 N 9.344856 12.619548 13.023645 8.918793 10.073961 10 C 7.198376 5.800438 5.913249 3.990465 2.080810 11 C 6.559040 3.966100 5.036995 3.753255 1.344743 12 C 4.052486 3.005788 5.794377 2.422952 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985709 5.900302 2.441652 3.831605 15 C 3.744796 3.803003 5.648872 2.946808 5.025137 16 C 1.735294 4.200166 7.172784 2.922469 4.250479 17 C 1.714943 6.302280 9.520392 4.940311 5.874676 18 C 2.541743 6.310383 8.754560 4.026059 5.293262 19 C 8.184124 11.505261 12.134600 7.885958 9.077210 20 C 3.979970 7.583788 9.424359 4.683587 5.987947 21 C 4.700468 8.667738 10.763049 5.996181 6.959771 22 C 6.075079 9.888228 11.539893 6.874595 7.862208 23 C 6.759611 10.151811 11.112336 6.676528 7.915688 24 C 6.290316 9.249859 9.821346 5.529430 7.076542 25 C 4.973017 7.936092 8.907121 4.400249 6.065367 26 C 5.254807 2.375982 3.627867 2.357661 2.958247 27 C 6.423555 3.626439 2.351181 2.647256 3.572711 28 C 7.602490 4.082158 1.346369 4.033695 4.571848 29 C 7.848439 3.620342 2.355929 4.946534 5.045937 30 C 6.926564 2.346919 3.614125 4.796943 4.628607 31 C 5.593920 1.355657 4.073110 3.684525 3.622368 32 H 7.993135 6.874644 6.524515 4.708021 3.122810 33 H 6.729317 3.345994 4.853453 4.245936 2.133529 34 H 4.077173 4.769229 5.746973 0.978843 3.236507 35 H 2.858950 2.265107 6.244392 3.361204 4.105496 36 H 2.451055 7.214423 10.600125 6.001668 6.793063 37 H 4.426901 8.677678 11.295165 6.499896 7.202878 38 H 6.776669 10.749597 12.580461 7.893387 8.701793 39 H 7.115668 9.692830 9.658195 5.725014 7.416785 40 H 4.911205 7.321479 7.915016 3.567295 5.592867 41 H 6.561675 4.514852 2.593004 2.248525 3.694361 42 H 8.887259 4.508549 2.599744 5.991394 6.008620 43 H 7.368479 2.559788 4.514127 5.766984 5.365403 44 H 4.108805 2.313043 6.128052 3.364909 2.072403 45 H 3.472720 3.844653 6.735642 2.717751 2.046474 46 H 4.221840 4.646621 5.538222 2.604045 5.144137 47 H 3.518533 4.379332 6.626867 3.933248 5.938434 48 H 4.646052 3.475221 4.927541 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428481 6.389497 0.000000 9 N 9.081455 11.159200 7.616899 0.000000 10 C 1.321597 1.358164 5.708823 9.847108 0.000000 11 C 2.203400 1.322040 5.621458 11.238752 2.086609 12 C 2.430480 3.595003 3.343612 9.958939 3.466748 13 C 3.268467 4.342343 2.936242 9.932594 4.233660 14 C 4.599274 5.839083 2.466981 10.019228 5.691014 15 C 5.704421 6.833284 3.156348 10.327321 6.707202 16 C 4.710347 6.397640 1.304286 8.879958 5.967906 17 C 5.995936 8.001191 2.305011 7.760187 7.316404 18 C 5.206638 7.320434 1.376170 6.856126 6.510825 19 C 8.151967 10.289222 6.471224 1.163349 9.004525 20 C 5.574077 7.803842 2.454857 5.389472 6.796500 21 C 6.461084 8.718090 3.724412 4.831536 7.647008 22 C 7.173938 9.428382 4.867732 3.509041 8.249341 23 C 7.105557 9.309131 5.075067 2.592284 8.079728 24 C 6.307053 8.456129 4.238821 3.509310 7.275539 25 C 5.490928 7.664762 2.858259 4.832212 6.593685 26 C 3.957339 4.230384 4.394374 11.253224 4.541374 27 C 4.286128 4.257665 5.157088 11.402463 4.592518 28 C 5.350282 4.781246 6.512010 12.711431 5.402570 29 C 6.050926 5.254182 7.185996 13.809730 6.094685 30 C 5.823062 5.227680 6.663082 13.695349 6.055435 31 C 4.846161 4.735521 5.331357 12.482891 5.329176 32 H 2.100622 2.150663 6.334472 9.547266 1.081666 33 H 3.230931 2.150410 6.103751 12.181663 3.146732 34 H 3.242904 4.991458 1.871942 8.084209 4.357444 35 H 5.084452 6.085218 3.317764 10.924896 6.118985 36 H 6.859855 8.892873 3.349004 7.722095 8.169677 37 H 6.823234 9.041346 4.066004 5.637483 8.038999 38 H 7.994297 10.234720 5.828126 3.490079 9.040876 39 H 6.579652 8.605834 4.881068 3.490958 7.420392 40 H 5.109440 7.161612 2.511442 5.648274 6.179674 41 H 4.072358 4.328924 4.902360 10.586845 4.387620 42 H 6.988084 5.959732 8.262315 14.807610 6.902136 43 H 6.628170 5.917615 7.425747 14.614084 6.839530 44 H 3.262652 3.967575 4.052663 10.891570 4.125047 45 H 2.527281 4.201077 2.745475 9.134493 3.762562 46 H 5.591102 6.853004 2.959153 9.580241 6.575722 47 H 6.617684 7.836868 3.472867 10.541559 7.684960 48 H 6.029000 6.810040 4.157534 11.270982 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324572 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811114 3.913765 2.553548 1.532997 0.000000 16 C 5.413823 2.953153 2.505734 1.501883 2.481029 17 C 7.162700 4.732642 4.781316 3.914690 4.691841 18 C 6.619400 4.331690 4.226576 3.661960 4.345279 19 C 10.280554 8.883284 8.850662 8.888982 9.228024 20 C 7.320887 5.299321 5.225563 4.916105 5.463687 21 C 8.295190 6.323305 6.462125 6.129657 6.763746 22 C 9.166432 7.399317 7.522816 7.323886 7.871964 23 C 9.169131 7.597750 7.555085 7.514612 7.902891 24 C 8.297683 6.772551 6.532885 6.569571 6.831105 25 C 7.331427 5.582420 5.284248 5.209781 5.523506 26 C 3.187092 2.502825 1.520208 2.534754 3.001395 27 C 3.557426 3.558758 2.529379 3.631767 3.688126 28 C 4.185381 4.691574 3.804258 4.784192 4.697684 29 C 4.494188 5.048801 4.347016 5.135725 5.138177 30 C 4.200657 4.366724 3.844402 4.425718 4.666264 31 C 3.552007 3.092127 2.557077 3.118733 3.625106 32 H 3.131238 4.454017 5.157551 6.595789 7.552558 33 H 1.080664 2.847616 3.526448 4.801393 5.821311 34 H 4.364493 2.663454 1.921354 2.472200 3.049020 35 H 4.863117 2.745084 2.170145 1.093045 2.158209 36 H 8.081070 5.685943 5.840139 4.953268 5.697654 37 H 8.534723 6.468565 6.753685 6.299224 7.052487 38 H 9.997875 8.253991 8.482739 8.257852 8.857755 39 H 8.554350 7.242175 6.880379 7.045085 7.164578 40 H 6.797915 5.117142 4.578719 4.582194 4.736013 41 H 3.863577 3.802577 2.722950 3.875160 3.838174 42 H 5.318199 6.093946 5.431337 6.189486 6.109513 43 H 4.864084 5.049452 4.694523 5.099556 5.379662 44 H 2.727924 1.090509 2.193505 2.811189 4.225850 45 H 3.309906 1.091116 2.181704 2.753183 4.188164 46 H 5.988316 4.210885 2.772383 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768975 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032161 2.500746 3.716799 1.403201 22 C 5.971902 4.410160 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942879 3.760028 2.451200 2.424731 25 C 4.148580 3.760438 2.481918 3.717154 1.402991 26 C 3.850544 6.217402 5.715614 10.202078 6.705112 27 C 4.868779 7.214312 6.515927 10.419087 7.308476 28 C 6.129097 8.515566 7.875228 11.751146 8.693060 29 C 6.577129 8.977058 8.523976 12.809308 9.494953 30 C 5.864785 8.201892 7.933825 12.641659 9.044856 31 C 4.514005 6.830163 6.574582 11.406433 7.713093 32 H 6.758557 7.926615 7.030996 8.800430 7.105318 33 H 5.676884 7.564104 7.156318 11.192940 8.008627 34 H 2.412662 4.131638 3.108428 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824481 2.746880 2.727971 4.584405 2.163212 38 H 6.862382 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882385 4.631250 2.673440 3.409763 40 H 3.766952 4.026879 2.681382 4.593319 2.152995 41 H 4.889202 7.110274 6.236283 9.646880 6.839746 42 H 7.644922 10.048576 9.603941 13.824433 10.567570 43 H 6.510081 8.765705 8.639049 13.542103 9.826073 44 H 3.359339 5.080131 4.953225 9.799768 6.063435 45 H 2.559073 3.872519 3.486176 8.044686 4.415597 46 H 2.756284 4.797766 4.168815 8.517953 5.050225 47 H 2.702937 4.532665 4.420988 9.432998 5.596839 48 H 3.435155 5.726840 5.396892 10.189287 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403058 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968003 8.999673 8.949210 7.849417 6.649553 27 C 8.627000 9.520605 9.268621 8.057414 6.989155 28 C 10.013297 10.904910 10.627499 9.395506 8.354342 29 C 10.780215 11.772964 11.622262 10.444053 9.319498 30 C 10.267470 11.363578 11.376869 10.291336 9.073661 31 C 8.911902 10.034659 10.110765 9.076594 7.823980 32 H 7.864974 8.296960 8.020475 7.270321 6.782625 33 H 9.012694 9.970508 10.030210 9.139619 8.090966 34 H 5.029868 5.920578 5.767984 4.661197 3.470820 35 H 6.797955 8.064100 8.383661 7.524503 6.151327 36 H 2.940039 4.261532 5.278859 5.290426 4.290535 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144952 1.084694 41 H 8.174321 8.951597 8.567899 7.305630 6.341095 42 H 11.858783 12.839071 12.658866 11.460846 10.359845 43 H 11.003311 12.152299 12.248398 11.207918 9.956673 44 H 7.009021 8.164345 8.484999 7.726760 6.498024 45 H 5.334368 6.431903 6.740049 6.042466 4.861811 46 H 6.414722 7.393658 7.255683 6.089240 4.861916 47 H 6.811113 7.960437 8.092361 7.110099 5.798279 48 H 7.818085 8.910455 8.888925 7.764458 6.488297 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507454 5.412427 6.187839 6.973177 7.047667 33 H 3.029292 3.508511 3.875976 3.858779 3.417016 34 H 3.192590 3.612345 4.998956 5.878805 5.632099 35 H 2.761855 4.048068 5.009111 5.062305 4.101967 36 H 7.271820 8.289981 9.586969 10.019023 9.199557 37 H 8.272386 9.073428 10.446810 11.099649 10.461944 38 H 9.975296 10.539653 11.924946 12.764279 12.310597 39 H 8.075282 8.096882 9.379047 10.520077 10.510190 40 H 5.840304 6.067415 7.410449 8.422161 8.265151 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960291 4.030877 45 H 3.453172 4.465114 5.683958 6.108613 5.413789 46 H 3.330035 3.685491 4.786089 5.491250 5.257745 47 H 4.009212 4.748955 5.679615 6.002476 5.433566 48 H 2.665092 3.207614 3.966941 4.283545 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363947 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985341 4.936059 0.000000 35 H 2.822181 7.099970 4.713916 3.478380 0.000000 36 H 7.829339 8.731693 8.488310 5.171527 5.219350 37 H 9.082489 8.325382 9.186856 5.558758 6.815436 38 H 10.966888 9.045862 10.806743 6.942842 8.936767 39 H 9.374305 7.323417 9.420851 4.961534 8.060672 40 H 7.073776 6.435341 7.515560 2.703051 5.604239 41 H 3.371247 5.057742 4.093705 3.176215 4.531416 42 H 3.392061 7.730311 4.620835 6.934219 6.071492 43 H 2.137772 7.852125 3.940483 6.552809 4.572807 44 H 2.797305 5.163311 2.684352 3.641833 2.564986 45 H 4.096395 4.613527 3.793070 2.552804 3.055599 46 H 4.260118 7.310129 6.158535 2.615642 3.063795 47 H 4.433353 8.529829 6.745888 3.862468 2.517341 48 H 3.079645 7.765033 5.621501 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726963 2.462532 0.000000 39 H 6.304206 4.963918 4.307886 0.000000 40 H 4.757357 4.302265 4.962778 2.477747 0.000000 41 H 8.185480 8.732058 9.991659 7.243280 5.377487 42 H 11.087156 12.184172 13.834868 11.494638 9.442884 43 H 9.714906 11.114582 13.068613 11.478546 9.188247 44 H 5.966048 7.011634 8.965317 8.253369 6.074649 45 H 4.771283 5.428313 7.243967 6.627341 4.575147 46 H 5.814001 6.860871 8.424754 6.308701 3.967790 47 H 5.432685 7.011843 8.900482 7.515395 5.117046 48 H 6.732075 8.111643 9.907445 8.018082 5.634638 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956903 4.509779 0.000000 45 H 4.539679 7.164240 6.067642 1.773169 0.000000 46 H 3.523837 6.455167 6.092778 4.758811 4.400522 47 H 4.916975 6.925724 6.014431 4.911444 4.844896 48 H 3.563070 5.188431 4.586211 4.420228 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675863396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131800693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000152 -0.000003057 -0.000001849 2 9 -0.000000371 -0.000001638 -0.000000967 3 9 0.000002263 0.000002620 0.000001197 4 8 0.000000679 0.000000749 0.000000171 5 7 -0.000002248 0.000001192 0.000000821 6 7 -0.000001845 0.000001224 0.000001234 7 7 -0.000002948 0.000002268 0.000001935 8 7 0.000000250 -0.000000755 -0.000000685 9 7 0.000000047 0.000002012 0.000001151 10 6 -0.000002747 0.000002211 0.000002104 11 6 -0.000002348 0.000000869 0.000001063 12 6 -0.000001549 -0.000000642 -0.000000061 13 6 0.000000263 -0.000000014 -0.000000246 14 6 0.000000767 -0.000001308 -0.000000856 15 6 0.000002304 -0.000001003 -0.000000987 16 6 0.000000359 -0.000001792 -0.000001241 17 6 -0.000000515 -0.000002426 -0.000001685 18 6 0.000000074 -0.000001532 -0.000000763 19 6 0.000000180 0.000001363 0.000000926 20 6 0.000000059 -0.000000665 -0.000000299 21 6 -0.000000731 -0.000001036 -0.000000726 22 6 -0.000000370 -0.000000494 -0.000000204 23 6 -0.000000139 0.000000784 0.000000502 24 6 0.000000746 0.000001078 0.000000595 25 6 0.000000809 0.000000384 0.000000158 26 6 0.000000428 0.000000216 0.000000070 27 6 0.000001344 0.000001260 0.000000462 28 6 0.000001172 0.000001597 0.000001032 29 6 0.000001215 0.000000889 0.000000238 30 6 0.000000579 -0.000000246 -0.000000275 31 6 -0.000000091 -0.000000504 -0.000000217 32 1 -0.000002993 0.000003099 0.000002467 33 1 -0.000002283 0.000000719 0.000000893 34 1 0.000000603 0.000000324 0.000000421 35 1 0.000000330 -0.000001923 -0.000001343 36 1 -0.000000606 -0.000003149 -0.000001845 37 1 -0.000001294 -0.000001854 -0.000000959 38 1 -0.000001219 -0.000000670 -0.000000226 39 1 0.000001356 0.000001904 0.000001005 40 1 0.000001305 0.000000683 0.000000186 41 1 0.000001432 0.000001858 0.000000908 42 1 0.000001343 0.000001147 0.000000520 43 1 0.000000125 -0.000000811 -0.000000545 44 1 -0.000001878 -0.000000988 -0.000000440 45 1 -0.000001714 -0.000000547 -0.000000017 46 1 0.000002704 -0.000000441 -0.000000777 47 1 0.000002704 -0.000001988 -0.000001750 48 1 0.000002598 -0.000000968 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000069 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= 6.00D-11 DEPred=-1.60D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00297 0.00333 0.00454 0.00675 Eigenvalues --- 0.00873 0.00971 0.01445 0.01548 0.01649 Eigenvalues --- 0.01807 0.01893 0.02044 0.02064 0.02124 Eigenvalues --- 0.02134 0.02149 0.02169 0.02178 0.02187 Eigenvalues --- 0.02196 0.02203 0.02215 0.02219 0.02229 Eigenvalues --- 0.02232 0.02241 0.02246 0.02285 0.02354 Eigenvalues --- 0.02483 0.02497 0.02566 0.03235 0.04662 Eigenvalues --- 0.04753 0.04898 0.05192 0.05472 0.05546 Eigenvalues --- 0.05636 0.05994 0.06155 0.06717 0.07195 Eigenvalues --- 0.07240 0.08449 0.08499 0.09373 0.12552 Eigenvalues --- 0.14689 0.15680 0.15794 0.15924 0.15991 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16016 0.16089 0.16205 0.16760 0.18405 Eigenvalues --- 0.19151 0.20494 0.21144 0.22026 0.22156 Eigenvalues --- 0.22562 0.22943 0.23371 0.23577 0.23936 Eigenvalues --- 0.24221 0.24718 0.24954 0.24982 0.25019 Eigenvalues --- 0.25161 0.25501 0.25740 0.25843 0.26985 Eigenvalues --- 0.27529 0.28482 0.29597 0.30117 0.30455 Eigenvalues --- 0.31564 0.33373 0.34416 0.34476 0.34537 Eigenvalues --- 0.34593 0.34740 0.34860 0.34954 0.35293 Eigenvalues --- 0.35360 0.35391 0.35420 0.35436 0.35463 Eigenvalues --- 0.35667 0.35907 0.35926 0.36501 0.36956 Eigenvalues --- 0.40750 0.41294 0.41994 0.42173 0.42313 Eigenvalues --- 0.42887 0.43709 0.45370 0.46213 0.46358 Eigenvalues --- 0.46694 0.46931 0.47105 0.47263 0.47490 Eigenvalues --- 0.47830 0.48145 0.49379 0.50721 0.52351 Eigenvalues --- 0.52775 0.54029 0.54388 0.55982 0.59481 Eigenvalues --- 0.64037 0.67248 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.28122205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32303929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.468740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463639 9.476478 0.054195 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083064 11.159942 5.095571 6 7 0 2.108607 10.875454 5.924741 7 7 0 2.701050 12.489810 4.454100 8 7 0 -0.529424 7.361498 6.476579 9 7 0 3.815000 4.264351 11.912643 10 6 0 3.051114 11.699784 5.501919 11 6 0 1.454266 12.114830 4.224519 12 6 0 -0.144479 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387658 8.321987 4.372562 15 6 0 -1.376608 7.099723 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016109 4.736561 11.211094 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089847 6.417362 10.052414 22 6 0 0.857283 5.852931 10.892013 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251876 5.351110 8.964618 25 6 0 1.295169 5.914849 8.134207 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800576 0.738710 29 6 0 0.394069 10.599764 0.128402 30 6 0 -0.749450 10.926332 0.851615 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024324 11.735890 5.972619 33 1 0 0.793104 12.501570 3.462199 34 1 0 0.850102 7.942039 5.352279 35 1 0 -2.242516 8.956698 4.125365 36 1 0 -2.739548 7.104386 8.979592 37 1 0 -0.985673 6.851926 10.484635 38 1 0 0.697504 5.832507 11.965098 39 1 0 3.163854 4.934730 8.549107 40 1 0 1.454587 5.937096 7.061522 41 1 0 1.972571 8.706204 2.480962 42 1 0 0.543264 10.955760 -0.885247 43 1 0 -1.529947 11.547878 0.425556 44 1 0 -0.974897 11.057105 4.874059 45 1 0 -0.276499 10.078916 6.177713 46 1 0 -0.498332 6.482900 3.651044 47 1 0 -2.273693 6.494700 3.601345 48 1 0 -1.346458 7.412720 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414206 3.858130 5.491404 2.827826 0.000000 6 N 5.917874 5.159313 6.045370 3.047655 1.349146 7 N 7.604105 5.268625 5.338136 4.416499 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351492 9 N 9.344855 12.619548 13.023641 8.918791 10.073982 10 C 7.198373 5.800422 5.913198 3.990474 2.080810 11 C 6.559017 3.966082 5.036997 3.753283 1.344743 12 C 4.052468 3.005790 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744807 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520393 4.940307 5.874665 18 C 2.541743 6.310378 8.754562 4.026056 5.293265 19 C 8.184122 11.505261 12.134597 7.885956 9.077231 20 C 3.979970 7.583785 9.424359 4.683585 5.987956 21 C 4.700469 8.667721 10.763032 5.996163 6.959747 22 C 6.075080 9.888214 11.539877 6.874579 7.862193 23 C 6.759610 10.151810 11.112334 6.676527 7.915706 24 C 6.290313 9.249871 9.821361 5.529445 7.076593 25 C 4.973014 7.936104 8.907139 4.400268 6.065419 26 C 5.254803 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346369 4.033695 4.571830 29 C 7.848438 3.620342 2.355929 4.946534 5.045918 30 C 6.926560 2.346919 3.614125 4.796943 4.628590 31 C 5.593913 1.355657 4.073110 3.684525 3.622356 32 H 7.993139 6.874627 6.524449 4.708025 3.122810 33 H 6.729284 3.345975 4.853490 4.245972 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105492 36 H 2.451057 7.214414 10.600126 6.001663 6.793049 37 H 4.426903 8.677648 11.295136 6.499866 7.202824 38 H 6.776671 10.749575 12.580435 7.893363 8.701759 39 H 7.115665 9.692852 9.658224 5.725042 7.416863 40 H 4.911200 7.321503 7.915052 3.567337 5.592952 41 H 6.561677 4.514852 2.593004 2.248525 3.694352 42 H 8.887259 4.508549 2.599744 5.991394 6.008599 43 H 7.368473 2.559788 4.514126 5.766984 5.365386 44 H 4.108775 2.313046 6.128050 3.364909 2.072401 45 H 3.472706 3.844660 6.735634 2.717750 2.046475 46 H 4.221849 4.646619 5.538240 2.604044 5.144142 47 H 3.518551 4.379327 6.626884 3.933248 5.938435 48 H 4.646062 3.475218 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081488 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847161 0.000000 11 C 2.203400 1.322039 5.621473 11.238787 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466749 13 C 3.268458 4.342349 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156344 10.327313 6.707202 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206654 7.320447 1.376170 6.856125 6.510845 19 C 8.152000 10.289272 6.471223 1.163349 9.004577 20 C 5.574100 7.803867 2.454857 5.389471 6.796531 21 C 6.461073 8.718076 3.724408 4.831536 7.647002 22 C 7.173934 9.428381 4.867728 3.509041 8.249346 23 C 7.105588 9.309175 5.075066 2.592284 8.079775 24 C 6.307119 8.456215 4.238824 3.509310 7.275626 25 C 5.490995 7.664842 2.858262 4.832212 6.593767 26 C 3.957314 4.230378 4.394375 11.253222 4.541354 27 C 4.286088 4.257659 5.157090 11.402460 4.592485 28 C 5.350236 4.781226 6.512013 12.711428 5.402525 29 C 6.050884 5.254151 7.185998 13.809727 6.094638 30 C 5.823031 5.227649 6.663083 13.695347 6.055397 31 C 4.846139 4.735500 5.331357 12.482890 5.329151 32 H 2.100622 2.150663 6.334501 9.547334 1.081666 33 H 3.230931 2.150410 6.103762 12.181693 3.146732 34 H 3.242911 4.991488 1.871943 8.084206 4.357465 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859859 8.892861 3.349003 7.722091 8.169679 37 H 6.823194 9.041295 4.065997 5.637484 8.038958 38 H 7.994275 10.234694 5.828121 3.490079 9.040857 39 H 6.579744 8.605957 4.881073 3.490956 7.420514 40 H 5.109539 7.161731 2.511449 5.648274 6.179793 41 H 4.072317 4.328930 4.902364 10.586841 4.387592 42 H 6.988039 5.959696 8.262317 14.807607 6.902085 43 H 6.628143 5.917579 7.425747 14.614082 6.839493 44 H 3.262657 3.967568 4.052657 10.891570 4.125047 45 H 2.527291 4.201077 2.745479 9.134492 3.762568 46 H 5.591097 6.853022 2.959147 9.580230 6.575727 47 H 6.617683 7.836874 3.472864 10.541552 7.684963 48 H 6.028987 6.810042 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732624 4.781309 3.914690 4.691849 18 C 6.619403 4.331682 4.226573 3.661959 4.345280 19 C 10.280586 8.883286 8.850661 8.888980 9.228017 20 C 7.320900 5.299316 5.225560 4.916103 5.463686 21 C 8.295166 6.323275 6.462106 6.129651 6.763749 22 C 9.166419 7.399293 7.522800 7.323881 7.871965 23 C 9.169159 7.597751 7.555083 7.514610 7.902886 24 C 8.297748 6.772576 6.532899 6.569573 6.831094 25 C 7.331489 5.582447 5.284264 5.209784 5.523495 26 C 3.187095 2.502823 1.520208 2.534756 3.001399 27 C 3.557434 3.558753 2.529378 3.631772 3.688137 28 C 4.185379 4.691568 3.804257 4.784197 4.697696 29 C 4.494176 5.048796 4.347016 5.135730 5.138187 30 C 4.200639 4.366721 3.844402 4.425719 4.666270 31 C 3.551995 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595792 7.552557 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663456 1.921355 2.472200 3.049017 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697665 37 H 8.534665 6.468512 6.753653 6.299214 7.052495 38 H 9.997841 8.253954 8.482715 8.257845 8.857759 39 H 8.554448 7.242218 6.880404 7.045090 7.164563 40 H 6.798013 5.117194 4.578754 4.582201 4.735994 41 H 3.863594 3.802571 2.722949 3.875166 3.838186 42 H 5.318183 6.093942 5.431337 6.189490 6.109524 43 H 4.864060 5.049451 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875228 11.751144 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044853 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758573 7.926629 7.031023 8.800496 7.105358 33 H 5.676881 7.564078 7.156314 11.192967 8.008633 34 H 2.412663 4.131634 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646878 6.839746 42 H 7.644925 10.048574 9.603941 13.824431 10.567569 43 H 6.510080 8.765699 8.639045 13.542101 9.826070 44 H 3.359327 5.080105 4.953209 9.799767 6.063425 45 H 2.559074 3.872503 3.486168 8.044685 4.415592 46 H 2.756284 4.797773 4.168815 8.517943 5.050222 47 H 2.702939 4.532680 4.420993 9.432992 5.596841 48 H 3.435156 5.726847 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999658 8.949208 7.849430 6.649568 27 C 8.626982 9.520590 9.268619 8.057429 6.989172 28 C 10.013280 10.904894 10.627497 9.395521 8.354359 29 C 10.780198 11.772948 11.622260 10.444067 9.319514 30 C 10.267452 11.363563 11.376868 10.291349 9.073675 31 C 8.911885 10.034644 10.110764 9.076606 7.823994 32 H 7.864977 8.296975 8.020535 7.270422 6.782718 33 H 9.012665 9.970489 10.030231 9.139678 8.091021 34 H 5.029852 5.920563 5.767982 4.661210 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151332 36 H 2.940045 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567897 7.305646 6.341113 42 H 11.858766 12.839055 12.658864 11.460860 10.359861 43 H 11.003294 12.152284 12.248396 11.207930 9.956686 44 H 7.008986 8.164317 8.484995 7.726779 6.498043 45 H 5.334334 6.431876 6.740047 6.042488 4.861838 46 H 6.414725 7.393658 7.255675 6.089225 4.861901 47 H 6.811127 7.960447 8.092357 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412385 6.187783 6.973121 7.047623 33 H 3.029314 3.508547 3.876007 3.858795 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272355 9.073398 10.446780 11.099619 10.461914 38 H 9.975272 10.539628 11.924920 12.764254 12.310573 39 H 8.075308 8.096910 9.379075 10.520104 10.510215 40 H 5.840337 6.067451 7.410483 8.422193 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748965 5.679627 6.002486 5.433570 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985360 4.936089 0.000000 35 H 2.822180 7.099968 4.713904 3.478381 0.000000 36 H 7.829332 8.731705 8.488277 5.171522 5.219350 37 H 9.082459 8.325350 9.186791 5.558731 6.815426 38 H 10.966865 9.045853 10.806703 6.942822 8.936761 39 H 9.374330 7.323556 9.420942 4.961558 8.060679 40 H 7.073805 6.435470 7.515651 2.703093 5.604247 41 H 3.371247 5.057703 4.093748 3.176216 4.531420 42 H 3.392062 7.730247 4.620848 6.934220 6.071495 43 H 2.137771 7.852082 3.940469 6.552809 4.572806 44 H 2.797307 5.163313 2.684336 3.641833 2.564977 45 H 4.096397 4.613535 3.793062 2.552805 3.055606 46 H 4.260121 7.310132 6.158560 2.615638 3.063795 47 H 4.433353 8.529832 6.745894 3.862467 2.517341 48 H 3.079647 7.765021 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732029 9.991634 7.243311 5.377527 42 H 11.087154 12.184142 13.834843 11.494665 9.442915 43 H 9.714900 11.114552 13.068589 11.478570 9.188273 44 H 5.966018 7.011576 8.965276 8.253406 6.074692 45 H 4.771264 5.428256 7.243927 6.627381 4.575199 46 H 5.814010 6.860878 8.424757 6.308681 3.967764 47 H 5.432704 7.011867 8.900498 7.515369 5.117012 48 H 6.732085 8.111647 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758806 4.400523 47 H 4.916987 6.925736 6.014432 4.911436 4.844900 48 H 3.563080 5.188443 4.586216 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678006880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133943801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000029 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000255 -0.000003011 -0.000001827 2 9 -0.000000500 -0.000001586 -0.000000906 3 9 0.000002141 0.000002614 0.000001282 4 8 0.000000695 0.000000708 0.000000370 5 7 -0.000002083 0.000000424 0.000000782 6 7 -0.000002354 0.000001645 0.000001429 7 7 -0.000002569 0.000001971 0.000001868 8 7 0.000000419 -0.000000897 -0.000000747 9 7 0.000000101 0.000001973 0.000001212 10 6 -0.000002698 0.000002402 0.000001833 11 6 -0.000002500 0.000001299 0.000001343 12 6 -0.000001356 -0.000000321 -0.000000040 13 6 -0.000000014 -0.000000171 -0.000000109 14 6 0.000000807 -0.000001269 -0.000001007 15 6 0.000002257 -0.000001140 -0.000001154 16 6 0.000000456 -0.000001658 -0.000001016 17 6 -0.000000383 -0.000002561 -0.000001575 18 6 0.000000030 -0.000001352 -0.000000838 19 6 0.000000165 0.000001383 0.000000927 20 6 0.000000019 -0.000000679 -0.000000500 21 6 -0.000000713 -0.000001069 -0.000000521 22 6 -0.000000784 -0.000000356 -0.000000111 23 6 0.000000147 0.000000654 0.000000409 24 6 0.000000809 0.000001114 0.000000521 25 6 0.000000752 0.000000439 0.000000097 26 6 0.000000498 0.000000140 0.000000017 27 6 0.000001167 0.000001236 0.000000633 28 6 0.000001429 0.000001622 0.000000726 29 6 0.000001141 0.000000857 0.000000342 30 6 0.000000439 -0.000000226 -0.000000170 31 6 0.000000169 -0.000000529 -0.000000420 32 1 -0.000003020 0.000003036 0.000002478 33 1 -0.000002326 0.000000738 0.000000805 34 1 0.000000569 0.000000450 0.000000180 35 1 0.000000349 -0.000001986 -0.000001327 36 1 -0.000000728 -0.000003142 -0.000001891 37 1 -0.000001290 -0.000001916 -0.000000957 38 1 -0.000001243 -0.000000696 -0.000000197 39 1 0.000001389 0.000001938 0.000000972 40 1 0.000001349 0.000000713 0.000000218 41 1 0.000001459 0.000001843 0.000000916 42 1 0.000001365 0.000001144 0.000000482 43 1 0.000000156 -0.000000815 -0.000000542 44 1 -0.000001838 -0.000001007 -0.000000300 45 1 -0.000001690 -0.000000645 -0.000000128 46 1 0.000002725 -0.000000427 -0.000000753 47 1 0.000002741 -0.000001920 -0.000001717 48 1 0.000002600 -0.000000965 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 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= -3.73D-11 DEPred=-2.47D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00286 0.00323 0.00437 0.00741 Eigenvalues --- 0.00860 0.00963 0.01401 0.01559 0.01651 Eigenvalues --- 0.01807 0.01892 0.02044 0.02064 0.02124 Eigenvalues --- 0.02136 0.02152 0.02170 0.02180 0.02187 Eigenvalues --- 0.02196 0.02203 0.02216 0.02218 0.02228 Eigenvalues --- 0.02232 0.02241 0.02245 0.02289 0.02400 Eigenvalues --- 0.02477 0.02520 0.02541 0.03246 0.04663 Eigenvalues --- 0.04756 0.04890 0.05201 0.05492 0.05551 Eigenvalues --- 0.05636 0.05997 0.06141 0.06746 0.07203 Eigenvalues --- 0.07295 0.08457 0.08494 0.09383 0.12624 Eigenvalues --- 0.15083 0.15674 0.15780 0.15927 0.15989 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16016 0.16088 0.16218 0.16818 0.18441 Eigenvalues --- 0.19224 0.20482 0.21172 0.22026 0.22134 Eigenvalues --- 0.22559 0.22942 0.23387 0.23565 0.23951 Eigenvalues --- 0.24226 0.24727 0.24963 0.24981 0.25019 Eigenvalues --- 0.25187 0.25482 0.25759 0.25837 0.26930 Eigenvalues --- 0.27609 0.28454 0.29621 0.30121 0.30479 Eigenvalues --- 0.31664 0.33365 0.34412 0.34474 0.34546 Eigenvalues --- 0.34594 0.34733 0.34871 0.34963 0.35293 Eigenvalues --- 0.35360 0.35390 0.35421 0.35438 0.35463 Eigenvalues --- 0.35669 0.35908 0.35936 0.36503 0.36991 Eigenvalues --- 0.40862 0.41293 0.41994 0.42216 0.42305 Eigenvalues --- 0.42879 0.43795 0.45371 0.46104 0.46410 Eigenvalues --- 0.46690 0.46895 0.47151 0.47306 0.47567 Eigenvalues --- 0.47824 0.48219 0.49446 0.50826 0.52362 Eigenvalues --- 0.52755 0.54064 0.54327 0.55969 0.59409 Eigenvalues --- 0.64209 0.67345 1.26192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.64756090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17366627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00002 -0.00002 -1.55462 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00668 -0.00000 0.00000 -0.00001 -0.00001 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.265994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014386 10.796727 2.824222 3 9 0 2.463619 9.476457 0.054180 4 8 0 1.049204 8.394201 4.507264 5 7 0 1.083073 11.159937 5.095576 6 7 0 2.108599 10.875452 5.924768 7 7 0 2.701085 12.489776 4.454109 8 7 0 -0.529423 7.361508 6.476581 9 7 0 3.815008 4.264369 11.912645 10 6 0 3.051123 11.699763 5.501947 11 6 0 1.454299 12.114809 4.224516 12 6 0 -0.144477 10.404092 5.144574 13 6 0 -0.084111 9.167658 4.204789 14 6 0 -1.387661 8.321994 4.372563 15 6 0 -1.376615 7.099731 3.447346 16 6 0 -1.519676 7.874213 5.800050 17 6 0 -2.201422 7.296692 8.061919 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016116 4.736576 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089863 6.417330 10.052410 22 6 0 0.857268 5.852903 10.892009 23 6 0 2.034555 5.316120 10.349397 24 6 0 2.251899 5.351157 8.964622 25 6 0 1.295189 5.914891 8.134211 26 6 0 0.062797 9.644542 2.768811 27 6 0 1.203579 9.323559 2.033314 28 6 0 1.350471 9.800565 0.738700 29 6 0 0.394055 10.599756 0.128394 30 6 0 -0.749459 10.926332 0.851612 31 6 0 -0.894100 10.448240 2.145015 32 1 0 4.024327 11.735864 5.972662 33 1 0 0.793154 12.501545 3.462180 34 1 0 0.850100 7.942047 5.352278 35 1 0 -2.242519 8.956707 4.125368 36 1 0 -2.739555 7.104370 8.979585 37 1 0 -0.985706 6.851864 10.484629 38 1 0 0.697475 5.832452 11.965091 39 1 0 3.163891 4.934808 8.549113 40 1 0 1.454621 5.937164 7.061528 41 1 0 1.972559 8.706195 2.480952 42 1 0 0.543247 10.955748 -0.885258 43 1 0 -1.529955 11.547880 0.425554 44 1 0 -0.974889 11.057119 4.874052 45 1 0 -0.276505 10.078923 6.177709 46 1 0 -0.498338 6.482906 3.651042 47 1 0 -2.273700 6.494708 3.601349 48 1 0 -1.346469 7.412727 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733747 5.428515 0.000000 4 O 4.622002 4.241502 4.796021 0.000000 5 N 5.414215 3.858137 5.491420 2.827817 0.000000 6 N 5.917870 5.159321 6.045414 3.047661 1.349146 7 N 7.604115 5.268644 5.338152 4.416477 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351481 9 N 9.344855 12.619547 13.023644 8.918792 10.073963 10 C 7.198372 5.800437 5.913241 3.990465 2.080810 11 C 6.559034 3.966099 5.036996 3.753261 1.344743 12 C 4.052480 3.005787 5.794376 2.422952 1.442423 13 C 4.016683 2.878505 4.879943 1.405037 2.474873 14 C 2.853981 2.985707 5.900303 2.441653 3.831605 15 C 3.744799 3.803002 5.648876 2.946808 5.025137 16 C 1.735294 4.200164 7.172785 2.922469 4.250479 17 C 1.714943 6.302277 9.520392 4.940310 5.874671 18 C 2.541743 6.310381 8.754561 4.026058 5.293261 19 C 8.184123 11.505260 12.134599 7.885957 9.077213 20 C 3.979970 7.583786 9.424359 4.683586 5.987947 21 C 4.700469 8.667733 10.763045 5.996176 6.959763 22 C 6.075079 9.888224 11.539890 6.874591 7.862202 23 C 6.759611 10.151810 11.112336 6.676527 7.915690 24 C 6.290315 9.249861 9.821350 5.529433 7.076552 25 C 4.973016 7.936094 8.907126 4.400253 6.065377 26 C 5.254806 2.375982 3.627867 2.357661 2.958247 27 C 6.423555 3.626439 2.351181 2.647256 3.572710 28 C 7.602490 4.082157 1.346369 4.033696 4.571845 29 C 7.848439 3.620342 2.355929 4.946534 5.045935 30 C 6.926563 2.346919 3.614125 4.796944 4.628605 31 C 5.593918 1.355657 4.073110 3.684525 3.622367 32 H 7.993132 6.874642 6.524505 4.708020 3.122810 33 H 6.729310 3.345994 4.853460 4.245943 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236509 35 H 2.858950 2.265105 6.244393 3.361204 4.105495 36 H 2.451055 7.214420 10.600126 6.001667 6.793057 37 H 4.426901 8.677670 11.295159 6.499888 7.202863 38 H 6.776670 10.749591 12.580455 7.893380 8.701782 39 H 7.115667 9.692834 9.658202 5.725020 7.416802 40 H 4.911204 7.321484 7.915024 3.567304 5.592886 41 H 6.561676 4.514852 2.593004 2.248526 3.694360 42 H 8.887259 4.508549 2.599744 5.991394 6.008617 43 H 7.368477 2.559788 4.514127 5.766984 5.365401 44 H 4.108799 2.313042 6.128050 3.364909 2.072403 45 H 3.472713 3.844652 6.735641 2.717752 2.046474 46 H 4.221842 4.646621 5.538227 2.604045 5.144138 47 H 3.518537 4.379331 6.626872 3.933248 5.938434 48 H 4.646055 3.475220 4.927545 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389500 0.000000 9 N 9.081459 11.159206 7.616898 0.000000 10 C 1.321597 1.358164 5.708826 9.847114 0.000000 11 C 2.203400 1.322040 5.621461 11.238757 2.086609 12 C 2.430481 3.595003 3.343612 9.958940 3.466748 13 C 3.268466 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833286 3.156347 10.327319 6.707201 16 C 4.710347 6.397640 1.304286 8.879958 5.967906 17 C 5.995933 8.001187 2.305011 7.760187 7.316401 18 C 5.206638 7.320434 1.376170 6.856126 6.510825 19 C 8.151971 10.289228 6.471224 1.163349 9.004531 20 C 5.574078 7.803844 2.454857 5.389472 6.796502 21 C 6.461076 8.718082 3.724411 4.831536 7.647000 22 C 7.173932 9.428377 4.867731 3.509041 8.249336 23 C 7.105561 9.309136 5.075067 2.592284 8.079733 24 C 6.307066 8.456144 4.238822 3.509310 7.275554 25 C 5.490941 7.664777 2.858259 4.832212 6.593699 26 C 3.957336 4.230384 4.394374 11.253223 4.541372 27 C 4.286123 4.257664 5.157089 11.402462 4.592513 28 C 5.350276 4.781243 6.512011 12.711430 5.402564 29 C 6.050920 5.254178 7.185996 13.809729 6.094678 30 C 5.823058 5.227677 6.663082 13.695348 6.055430 31 C 4.846158 4.735519 5.331357 12.482890 5.329173 32 H 2.100622 2.150663 6.334474 9.547274 1.081666 33 H 3.230931 2.150410 6.103754 12.181667 3.146732 34 H 3.242905 4.991462 1.871942 8.084207 4.357446 35 H 5.084452 6.085217 3.317764 10.924895 6.118984 36 H 6.859851 8.892867 3.349004 7.722094 8.169673 37 H 6.823219 9.041330 4.066003 5.637483 8.038983 38 H 7.994287 10.234709 5.828125 3.490079 9.040865 39 H 6.579672 8.605858 4.881069 3.490957 7.420416 40 H 5.109462 7.161636 2.511443 5.648274 6.179698 41 H 4.072352 4.328925 4.902362 10.586844 4.387615 42 H 6.988078 5.959727 8.262315 14.807609 6.902129 43 H 6.628167 5.917612 7.425746 14.614083 6.839525 44 H 3.262653 3.967574 4.052663 10.891572 4.125047 45 H 2.527283 4.201077 2.745476 9.134495 3.762564 46 H 5.591101 6.853007 2.959151 9.580237 6.575722 47 H 6.617683 7.836869 3.472866 10.541556 7.684960 48 H 6.028998 6.810041 4.157533 11.270979 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953152 2.505733 1.501883 2.481030 17 C 7.162695 4.732637 4.781314 3.914690 4.691843 18 C 6.619399 4.331688 4.226575 3.661960 4.345279 19 C 10.280558 8.883285 8.850662 8.888981 9.228022 20 C 7.320888 5.299320 5.225562 4.916104 5.463687 21 C 8.295182 6.323298 6.462120 6.129656 6.763747 22 C 9.166426 7.399312 7.522812 7.323885 7.871964 23 C 9.169135 7.597751 7.555084 7.514611 7.902889 24 C 8.297696 6.772557 6.532888 6.569571 6.831102 25 C 7.331440 5.582427 5.284251 5.209781 5.523503 26 C 3.187095 2.502824 1.520208 2.534755 3.001396 27 C 3.557430 3.558757 2.529379 3.631769 3.688129 28 C 4.185382 4.691572 3.804258 4.784193 4.697687 29 C 4.494188 5.048799 4.347016 5.135726 5.138179 30 C 4.200656 4.366722 3.844401 4.425718 4.666266 31 C 3.552008 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157550 6.595789 7.552557 33 H 1.080664 2.847615 3.526453 4.801395 5.821316 34 H 4.364498 2.663454 1.921354 2.472200 3.049020 35 H 4.863116 2.745083 2.170145 1.093045 2.158209 36 H 8.081063 5.685938 5.840137 4.953268 5.697657 37 H 8.534707 6.468553 6.753677 6.299222 7.052489 38 H 9.997864 8.253982 8.482733 8.257850 8.857756 39 H 8.554371 7.242186 6.880384 7.045085 7.164574 40 H 6.797936 5.117155 4.578727 4.582195 4.736008 41 H 3.863581 3.802576 2.722950 3.875162 3.838178 42 H 5.318198 6.093945 5.431337 6.189487 6.109516 43 H 4.864082 5.049451 4.694523 5.099556 5.379663 44 H 2.727922 1.090509 2.193504 2.811188 4.225849 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988321 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419086 7.308476 28 C 6.129098 8.515566 7.875228 11.751145 8.693060 29 C 6.577129 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201891 7.933824 12.641658 9.044855 31 C 4.514005 6.830161 6.574580 11.406432 7.713092 32 H 6.758558 7.926612 7.030996 8.800437 7.105320 33 H 5.676884 7.564098 7.156317 11.192944 8.008627 34 H 2.412662 4.131637 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746882 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409003 39 H 6.175213 5.882384 4.631249 2.673440 3.409763 40 H 3.766952 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110275 6.236283 9.646879 6.839747 42 H 7.644922 10.048575 9.603941 13.824432 10.567570 43 H 6.510080 8.765703 8.639047 13.542102 9.826072 44 H 3.359338 5.080127 4.953223 9.799770 6.063435 45 H 2.559071 3.872514 3.486174 8.044688 4.415597 46 H 2.756284 4.797768 4.168815 8.517949 5.050224 47 H 2.702937 4.532668 4.420989 9.432996 5.596840 48 H 3.435156 5.726841 5.396892 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967999 8.999669 8.949209 7.849420 6.649556 27 C 8.626996 9.520602 9.268620 8.057417 6.989159 28 C 10.013293 10.904906 10.627498 9.395509 8.354346 29 C 10.780211 11.772960 11.622261 10.444056 9.319502 30 C 10.267465 11.363575 11.376869 10.291339 9.073664 31 C 8.911898 10.034656 10.110765 9.076596 7.823983 32 H 7.864967 8.296955 8.020481 7.270337 6.782640 33 H 9.012686 9.970502 10.030213 9.139631 8.090978 34 H 5.029864 5.920574 5.767983 4.661199 3.470824 35 H 6.797954 8.064100 8.383661 7.524504 6.151328 36 H 2.940041 4.261534 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174317 8.951594 8.567898 7.305634 6.341099 42 H 11.858779 12.839067 12.658865 11.460849 10.359849 43 H 11.003307 12.152295 12.248397 11.207920 9.956676 44 H 7.009015 8.164341 8.485000 7.726766 6.498030 45 H 5.334361 6.431898 6.740050 6.042473 4.861819 46 H 6.414722 7.393658 7.255681 6.089236 4.861912 47 H 6.811117 7.960439 8.092359 7.110095 5.798275 48 H 7.818086 8.910454 8.888923 7.764455 6.488294 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507450 5.412420 6.187831 6.973169 7.047661 33 H 3.029299 3.508519 3.875983 3.858784 3.417019 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009111 5.062305 4.101967 36 H 7.271819 8.289980 9.586968 10.019022 9.199555 37 H 8.272379 9.073421 10.446803 11.099642 10.461937 38 H 9.975290 10.539647 11.924940 12.764273 12.310591 39 H 8.075288 8.096888 9.379054 10.520083 10.510195 40 H 5.840312 6.067424 7.410457 8.422168 8.265157 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907889 4.960289 4.030875 45 H 3.453172 4.465113 5.683956 6.108612 5.413788 46 H 3.330036 3.685495 4.786093 5.491253 5.257747 47 H 4.009213 4.748957 5.679618 6.002478 5.433567 48 H 2.665093 3.207617 3.966944 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985342 4.936065 0.000000 35 H 2.822180 7.099969 4.713916 3.478380 0.000000 36 H 7.829336 8.731690 8.488303 5.171525 5.219350 37 H 9.082482 8.325367 9.186840 5.558751 6.815434 38 H 10.966882 9.045851 10.806732 6.942837 8.936766 39 H 9.374311 7.323443 9.420870 4.961540 8.060674 40 H 7.073782 6.435366 7.515580 2.703061 5.604241 41 H 3.371247 5.057735 4.093714 3.176216 4.531417 42 H 3.392061 7.730301 4.620840 6.934220 6.071493 43 H 2.137772 7.852120 3.940484 6.552809 4.572806 44 H 2.797303 5.163312 2.684348 3.641834 2.564984 45 H 4.096394 4.613529 3.793068 2.552806 3.055598 46 H 4.260119 7.310129 6.158541 2.615641 3.063795 47 H 4.433352 8.529828 6.745891 3.862468 2.517341 48 H 3.079645 7.765030 5.621507 3.717313 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757354 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732051 9.991653 7.243288 5.377497 42 H 11.087155 12.184165 13.834862 11.494645 9.442891 43 H 9.714904 11.114575 13.068607 11.478551 9.188253 44 H 5.966043 7.011623 8.965310 8.253379 6.074661 45 H 4.771277 5.428300 7.243959 6.627353 4.575162 46 H 5.814003 6.860872 8.424754 6.308696 3.967783 47 H 5.432690 7.011849 8.900486 7.515388 5.117037 48 H 6.732078 8.111644 9.907445 8.018078 5.634634 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509776 0.000000 45 H 4.539679 7.164239 6.067641 1.773169 0.000000 46 H 3.523841 6.455170 6.092780 4.758810 4.400522 47 H 4.916978 6.925727 6.014431 4.911443 4.844896 48 H 3.563072 5.188434 4.586212 4.420226 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676583795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132521063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000244 -0.000003029 -0.000001892 2 9 -0.000000421 -0.000001624 -0.000001013 3 9 0.000002239 0.000002619 0.000001213 4 8 0.000000635 0.000000813 0.000000188 5 7 -0.000002122 0.000001388 0.000000917 6 7 -0.000001931 0.000001076 0.000001135 7 7 -0.000003120 0.000002493 0.000001931 8 7 0.000000222 -0.000000806 -0.000000604 9 7 0.000000081 0.000001988 0.000001192 10 6 -0.000002762 0.000002096 0.000002175 11 6 -0.000002346 0.000000615 0.000000844 12 6 -0.000001503 -0.000000499 0.000000039 13 6 0.000000233 -0.000000024 -0.000000232 14 6 0.000000760 -0.000001294 -0.000000881 15 6 0.000002299 -0.000001041 -0.000001030 16 6 0.000000420 -0.000001787 -0.000001157 17 6 -0.000000386 -0.000002468 -0.000001653 18 6 0.000000124 -0.000001502 -0.000000848 19 6 0.000000180 0.000001367 0.000000914 20 6 0.000000030 -0.000000649 -0.000000382 21 6 -0.000000704 -0.000001046 -0.000000695 22 6 -0.000000463 -0.000000453 -0.000000178 23 6 -0.000000099 0.000000770 0.000000479 24 6 0.000000734 0.000001091 0.000000556 25 6 0.000000777 0.000000390 0.000000161 26 6 0.000000521 0.000000202 0.000000066 27 6 0.000001263 0.000001253 0.000000534 28 6 0.000001241 0.000001589 0.000000968 29 6 0.000001197 0.000000881 0.000000255 30 6 0.000000522 -0.000000236 -0.000000227 31 6 -0.000000011 -0.000000498 -0.000000264 32 1 -0.000002944 0.000003103 0.000002500 33 1 -0.000002226 0.000000690 0.000000933 34 1 0.000000591 0.000000357 0.000000345 35 1 0.000000335 -0.000001956 -0.000001332 36 1 -0.000000649 -0.000003149 -0.000001833 37 1 -0.000001306 -0.000001862 -0.000000957 38 1 -0.000001224 -0.000000676 -0.000000224 39 1 0.000001366 0.000001910 0.000000997 40 1 0.000001314 0.000000690 0.000000209 41 1 0.000001439 0.000001851 0.000000910 42 1 0.000001350 0.000001147 0.000000508 43 1 0.000000131 -0.000000810 -0.000000549 44 1 -0.000001848 -0.000001031 -0.000000375 45 1 -0.000001709 -0.000000561 -0.000000041 46 1 0.000002707 -0.000000437 -0.000000772 47 1 0.000002711 -0.000001973 -0.000001742 48 1 0.000002598 -0.000000967 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000063 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= 3.82D-11 DEPred=-1.27D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00296 0.00337 0.00453 0.00668 Eigenvalues --- 0.00871 0.00967 0.01455 0.01551 0.01650 Eigenvalues --- 0.01807 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02149 0.02169 0.02178 0.02187 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02228 Eigenvalues --- 0.02232 0.02241 0.02246 0.02286 0.02392 Eigenvalues --- 0.02482 0.02508 0.02667 0.03247 0.04667 Eigenvalues --- 0.04753 0.04897 0.05197 0.05470 0.05546 Eigenvalues --- 0.05636 0.05991 0.06136 0.06723 0.07217 Eigenvalues --- 0.07241 0.08452 0.08494 0.09365 0.12583 Eigenvalues --- 0.14804 0.15688 0.15776 0.15924 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16016 0.16090 0.16206 0.16782 0.18417 Eigenvalues --- 0.19140 0.20484 0.21173 0.22021 0.22112 Eigenvalues --- 0.22549 0.22944 0.23374 0.23602 0.23947 Eigenvalues --- 0.24224 0.24720 0.24959 0.24980 0.25014 Eigenvalues --- 0.25158 0.25490 0.25776 0.25859 0.26993 Eigenvalues --- 0.27553 0.28449 0.29605 0.30130 0.30457 Eigenvalues --- 0.31567 0.33380 0.34406 0.34465 0.34531 Eigenvalues --- 0.34596 0.34746 0.34874 0.34956 0.35293 Eigenvalues --- 0.35360 0.35390 0.35419 0.35437 0.35463 Eigenvalues --- 0.35667 0.35909 0.35928 0.36509 0.36998 Eigenvalues --- 0.40703 0.41301 0.42003 0.42237 0.42308 Eigenvalues --- 0.42885 0.43726 0.45371 0.46154 0.46387 Eigenvalues --- 0.46679 0.46940 0.47121 0.47283 0.47528 Eigenvalues --- 0.47829 0.48170 0.49433 0.50757 0.52350 Eigenvalues --- 0.52696 0.54100 0.54402 0.55976 0.59468 Eigenvalues --- 0.63990 0.67261 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.55935129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34034385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.725055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463639 9.476476 0.054195 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095571 6 7 0 2.108608 10.875455 5.924740 7 7 0 2.701050 12.489811 4.454098 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815000 4.264350 11.912643 10 6 0 3.051115 11.699786 5.501917 11 6 0 1.454266 12.114829 4.224516 12 6 0 -0.144478 10.404085 5.144578 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016109 4.736560 11.211094 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089848 6.417358 10.052414 22 6 0 0.857281 5.852928 10.892013 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251878 5.351113 8.964618 25 6 0 1.295171 5.914851 8.134208 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394069 10.599763 0.128402 30 6 0 -0.749450 10.926331 0.851615 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024325 11.735892 5.972617 33 1 0 0.793104 12.501568 3.462196 34 1 0 0.850102 7.942040 5.352279 35 1 0 -2.242516 8.956699 4.125366 36 1 0 -2.739548 7.104386 8.979592 37 1 0 -0.985676 6.851920 10.484634 38 1 0 0.697501 5.832502 11.965097 39 1 0 3.163856 4.934735 8.549107 40 1 0 1.454589 5.937100 7.061523 41 1 0 1.972571 8.706203 2.480963 42 1 0 0.543264 10.955759 -0.885248 43 1 0 -1.529947 11.547877 0.425555 44 1 0 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6.302272 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293266 19 C 8.184122 11.505262 12.134596 7.885957 9.077232 20 C 3.979970 7.583786 9.424358 4.683585 5.987958 21 C 4.700469 8.667723 10.763033 5.996164 6.959751 22 C 6.075080 9.888216 11.539878 6.874581 7.862196 23 C 6.759610 10.151811 11.112334 6.676527 7.915707 24 C 6.290314 9.249871 9.821360 5.529445 7.076593 25 C 4.973015 7.936104 8.907137 4.400267 6.065418 26 C 5.254803 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647255 3.572698 28 C 7.602491 4.082157 1.346369 4.033694 4.571830 29 C 7.848439 3.620342 2.355929 4.946533 5.045918 30 C 6.926561 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622355 32 H 7.993141 6.874626 6.524449 4.708026 3.122810 33 H 6.729284 3.345973 4.853487 4.245970 2.133529 34 H 4.077171 4.769231 5.746973 0.978843 3.236522 35 H 2.858949 2.265103 6.244397 3.361204 4.105492 36 H 2.451056 7.214415 10.600126 6.001663 6.793050 37 H 4.426903 8.677651 11.295137 6.499868 7.202830 38 H 6.776671 10.749578 12.580436 7.893365 8.701764 39 H 7.115665 9.692851 9.658222 5.725041 7.416861 40 H 4.911200 7.321503 7.915049 3.567335 5.592949 41 H 6.561677 4.514852 2.593004 2.248524 3.694351 42 H 8.887259 4.508548 2.599744 5.991393 6.008599 43 H 7.368474 2.559787 4.514127 5.766984 5.365386 44 H 4.108775 2.313048 6.128052 3.364909 2.072402 45 H 3.472708 3.844662 6.735634 2.717749 2.046475 46 H 4.221849 4.646619 5.538238 2.604044 5.144142 47 H 3.518550 4.379327 6.626883 3.933248 5.938435 48 H 4.646062 3.475218 4.927556 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389522 0.000000 9 N 9.081490 11.159256 7.616898 0.000000 10 C 1.321597 1.358164 5.708850 9.847164 0.000000 11 C 2.203400 1.322039 5.621474 11.238789 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466748 13 C 3.268458 4.342349 2.936243 9.932593 4.233658 14 C 4.599275 5.839086 2.466980 10.019226 5.691016 15 C 5.704416 6.833292 3.156344 10.327314 6.707202 16 C 4.710358 6.397648 1.304286 8.879957 5.967919 17 C 5.995945 8.001187 2.305011 7.760186 7.316412 18 C 5.206656 7.320449 1.376170 6.856125 6.510848 19 C 8.152002 10.289274 6.471223 1.163349 9.004580 20 C 5.574102 7.803870 2.454857 5.389471 6.796534 21 C 6.461078 8.718081 3.724408 4.831536 7.647007 22 C 7.173939 9.428386 4.867729 3.509041 8.249351 23 C 7.105590 9.309178 5.075066 2.592284 8.079778 24 C 6.307119 8.456215 4.238823 3.509310 7.275626 25 C 5.490994 7.664842 2.858262 4.832212 6.593767 26 C 3.957314 4.230377 4.394375 11.253223 4.541353 27 C 4.286088 4.257658 5.157090 11.402460 4.592485 28 C 5.350235 4.781225 6.512012 12.711427 5.402525 29 C 6.050883 5.254150 7.185998 13.809728 6.094638 30 C 5.823030 5.227647 6.663083 13.695348 6.055397 31 C 4.846138 4.735499 5.331358 12.482890 5.329150 32 H 2.100622 2.150663 6.334503 9.547338 1.081666 33 H 3.230931 2.150410 6.103762 12.181694 3.146732 34 H 3.242912 4.991489 1.871943 8.084206 4.357466 35 H 5.084452 6.085210 3.317764 10.924895 6.118982 36 H 6.859862 8.892863 3.349003 7.722092 8.169682 37 H 6.823200 9.041301 4.065998 5.637484 8.038965 38 H 7.994281 10.234700 5.828121 3.490079 9.040864 39 H 6.579742 8.605955 4.881072 3.490957 7.420512 40 H 5.109536 7.161728 2.511449 5.648274 6.179791 41 H 4.072316 4.328929 4.902363 10.586841 4.387591 42 H 6.988039 5.959695 8.262317 14.807607 6.902084 43 H 6.628142 5.917578 7.425747 14.614083 6.839492 44 H 3.262657 3.967568 4.052657 10.891569 4.125047 45 H 2.527290 4.201077 2.745479 9.134492 3.762568 46 H 5.591097 6.853022 2.959147 9.580231 6.575728 47 H 6.617683 7.836874 3.472864 10.541551 7.684963 48 H 6.028987 6.810041 4.157530 11.270974 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732625 4.781310 3.914690 4.691848 18 C 6.619404 4.331682 4.226573 3.661959 4.345280 19 C 10.280588 8.883286 8.850661 8.888980 9.228017 20 C 7.320902 5.299317 5.225561 4.916103 5.463686 21 C 8.295170 6.323277 6.462107 6.129651 6.763749 22 C 9.166423 7.399295 7.522801 7.323881 7.871965 23 C 9.169160 7.597751 7.555083 7.514610 7.902886 24 C 8.297747 6.772574 6.532898 6.569573 6.831094 25 C 7.331488 5.582445 5.284263 5.209784 5.523495 26 C 3.187093 2.502823 1.520208 2.534756 3.001399 27 C 3.557432 3.558753 2.529378 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784197 4.697695 29 C 4.494174 5.048797 4.347016 5.135729 5.138186 30 C 4.200637 4.366722 3.844402 4.425719 4.666269 31 C 3.551993 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157547 6.595792 7.552558 33 H 1.080664 2.847614 3.526463 4.801394 5.821322 34 H 4.364520 2.663456 1.921355 2.472200 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685924 5.840132 4.953269 5.697664 37 H 8.534671 6.468515 6.753655 6.299214 7.052494 38 H 9.997846 8.253956 8.482717 8.257845 8.857758 39 H 8.554445 7.242216 6.880403 7.045089 7.164563 40 H 6.798010 5.117191 4.578752 4.582200 4.735995 41 H 3.863592 3.802571 2.722949 3.875166 3.838185 42 H 5.318182 6.093942 5.431337 6.189490 6.109523 43 H 4.864059 5.049452 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309904 1.091116 2.181705 2.753189 4.188167 46 H 5.988332 4.210884 2.772384 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574579 11.406432 7.713090 32 H 6.758574 7.926632 7.031026 8.800500 7.105361 33 H 5.676881 7.564079 7.156315 11.192968 8.008634 34 H 2.412663 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644925 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765700 8.639046 13.542102 9.826071 44 H 3.359327 5.080104 4.953209 9.799766 6.063424 45 H 2.559075 3.872504 3.486169 8.044684 4.415592 46 H 2.756284 4.797773 4.168815 8.517943 5.050222 47 H 2.702939 4.532679 4.420993 9.432992 5.596840 48 H 3.435156 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849430 6.649567 27 C 8.626983 9.520590 9.268619 8.057428 6.989171 28 C 10.013281 10.904894 10.627497 9.395519 8.354357 29 C 10.780199 11.772949 11.622260 10.444066 9.319512 30 C 10.267454 11.363564 11.376868 10.291349 9.073674 31 C 8.911886 10.034646 10.110764 9.076606 7.823993 32 H 7.864984 8.296981 8.020538 7.270423 6.782719 33 H 9.012668 9.970492 10.030232 9.139676 8.091020 34 H 5.029853 5.920565 5.767982 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951582 8.567896 7.305644 6.341112 42 H 11.858767 12.839056 12.658864 11.460859 10.359859 43 H 11.003296 12.152286 12.248397 11.207930 9.956686 44 H 7.008987 8.164318 8.484994 7.726777 6.498041 45 H 5.334336 6.431877 6.740046 6.042486 4.861835 46 H 6.414724 7.393658 7.255676 6.089226 4.861902 47 H 6.811126 7.960445 8.092356 7.110082 5.798262 48 H 7.818086 8.910453 8.888919 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412385 6.187782 6.973120 7.047622 33 H 3.029311 3.508544 3.876005 3.858792 3.417013 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272357 9.073400 10.446782 11.099621 10.461916 38 H 9.975274 10.539630 11.924922 12.764255 12.310575 39 H 8.075306 8.096908 9.379073 10.520102 10.510213 40 H 5.840335 6.067449 7.410481 8.422190 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960293 4.030880 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330039 3.685503 4.786102 5.491261 5.257750 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207624 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966105 4.162843 0.000000 34 H 4.428293 4.985362 4.936088 0.000000 35 H 2.822180 7.099968 4.713903 3.478381 0.000000 36 H 7.829333 8.731708 8.488278 5.171523 5.219350 37 H 9.082461 8.325358 9.186796 5.558733 6.815426 38 H 10.966867 9.045861 10.806707 6.942823 8.936761 39 H 9.374328 7.323554 9.420939 4.961557 8.060679 40 H 7.073803 6.435468 7.515647 2.703091 5.604247 41 H 3.371247 5.057704 4.093746 3.176215 4.531420 42 H 3.392062 7.730246 4.620846 6.934219 6.071495 43 H 2.137771 7.852081 3.940467 6.552809 4.572806 44 H 2.797309 5.163313 2.684337 3.641833 2.564977 45 H 4.096398 4.613534 3.793063 2.552804 3.055607 46 H 4.260120 7.310133 6.158557 2.615638 3.063795 47 H 4.433353 8.529833 6.745892 3.862467 2.517341 48 H 3.079646 7.765021 5.621513 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991635 7.243308 5.377524 42 H 11.087154 12.184144 13.834844 11.494663 9.442913 43 H 9.714901 11.114554 13.068591 11.478569 9.188272 44 H 5.966018 7.011578 8.965277 8.253403 6.074688 45 H 4.771266 5.428260 7.243930 6.627378 4.575196 46 H 5.814010 6.860877 8.424756 6.308681 3.967765 47 H 5.432703 7.011865 8.900496 7.515369 5.117014 48 H 6.732084 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509783 0.000000 45 H 4.539671 7.164237 6.067645 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911436 4.844901 48 H 3.563080 5.188442 4.586215 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677622622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133559514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000246 -0.000002998 -0.000001830 2 9 -0.000000443 -0.000001596 -0.000000885 3 9 0.000002154 0.000002613 0.000001271 4 8 0.000000688 0.000000658 0.000000415 5 7 -0.000002020 0.000000299 0.000000657 6 7 -0.000002393 0.000001809 0.000001487 7 7 -0.000002465 0.000001874 0.000001723 8 7 0.000000396 -0.000000859 -0.000000750 9 7 0.000000103 0.000001983 0.000001202 10 6 -0.000002691 0.000002359 0.000001901 11 6 -0.000002608 0.000001471 0.000001567 12 6 -0.000001357 -0.000000406 -0.000000111 13 6 -0.000000005 -0.000000152 -0.000000140 14 6 0.000000774 -0.000001297 -0.000000998 15 6 0.000002287 -0.000001123 -0.000001140 16 6 0.000000510 -0.000001660 -0.000001050 17 6 -0.000000407 -0.000002565 -0.000001566 18 6 0.000000040 -0.000001356 -0.000000855 19 6 0.000000143 0.000001374 0.000000925 20 6 0.000000023 -0.000000689 -0.000000465 21 6 -0.000000710 -0.000001060 -0.000000543 22 6 -0.000000731 -0.000000377 -0.000000120 23 6 0.000000123 0.000000674 0.000000411 24 6 0.000000812 0.000001109 0.000000541 25 6 0.000000749 0.000000430 0.000000112 26 6 0.000000444 0.000000144 0.000000010 27 6 0.000001188 0.000001252 0.000000609 28 6 0.000001417 0.000001609 0.000000770 29 6 0.000001143 0.000000868 0.000000324 30 6 0.000000450 -0.000000221 -0.000000195 31 6 0.000000119 -0.000000554 -0.000000351 32 1 -0.000003019 0.000003043 0.000002460 33 1 -0.000002332 0.000000751 0.000000805 34 1 0.000000574 0.000000440 0.000000193 35 1 0.000000347 -0.000001979 -0.000001330 36 1 -0.000000717 -0.000003148 -0.000001889 37 1 -0.000001293 -0.000001912 -0.000000959 38 1 -0.000001243 -0.000000694 -0.000000202 39 1 0.000001383 0.000001938 0.000000975 40 1 0.000001345 0.000000715 0.000000209 41 1 0.000001454 0.000001849 0.000000902 42 1 0.000001363 0.000001147 0.000000482 43 1 0.000000156 -0.000000814 -0.000000546 44 1 -0.000001852 -0.000000988 -0.000000337 45 1 -0.000001694 -0.000000643 -0.000000125 46 1 0.000002713 -0.000000430 -0.000000758 47 1 0.000002730 -0.000001928 -0.000001719 48 1 0.000002599 -0.000000963 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000052 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= -4.59D-11 DEPred=-1.73D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00285 0.00321 0.00442 0.00718 Eigenvalues --- 0.00861 0.00960 0.01415 0.01556 0.01652 Eigenvalues --- 0.01808 0.01894 0.02044 0.02064 0.02124 Eigenvalues --- 0.02136 0.02155 0.02170 0.02180 0.02187 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02228 Eigenvalues --- 0.02233 0.02241 0.02246 0.02289 0.02436 Eigenvalues --- 0.02479 0.02528 0.02728 0.03256 0.04666 Eigenvalues --- 0.04762 0.04889 0.05213 0.05485 0.05553 Eigenvalues --- 0.05636 0.06004 0.06144 0.06743 0.07219 Eigenvalues --- 0.07291 0.08456 0.08494 0.09375 0.12637 Eigenvalues --- 0.15096 0.15683 0.15781 0.15930 0.15987 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16016 0.16092 0.16215 0.16832 0.18462 Eigenvalues --- 0.19240 0.20502 0.21189 0.22024 0.22166 Eigenvalues --- 0.22600 0.22943 0.23381 0.23577 0.23959 Eigenvalues --- 0.24219 0.24723 0.24968 0.24980 0.25011 Eigenvalues --- 0.25195 0.25512 0.25791 0.25853 0.26938 Eigenvalues --- 0.27489 0.28456 0.29617 0.30127 0.30477 Eigenvalues --- 0.31693 0.33381 0.34405 0.34468 0.34551 Eigenvalues --- 0.34596 0.34739 0.34883 0.34961 0.35293 Eigenvalues --- 0.35360 0.35390 0.35422 0.35439 0.35463 Eigenvalues --- 0.35668 0.35910 0.35943 0.36510 0.37031 Eigenvalues --- 0.40810 0.41321 0.42000 0.42275 0.42306 Eigenvalues --- 0.42867 0.43779 0.45371 0.46107 0.46426 Eigenvalues --- 0.46704 0.46916 0.47162 0.47319 0.47599 Eigenvalues --- 0.47830 0.48245 0.49501 0.50885 0.52379 Eigenvalues --- 0.52642 0.54104 0.54364 0.55977 0.59400 Eigenvalues --- 0.64175 0.67381 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.03120310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18184681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.386592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984244 6.706258 2 9 0 -2.014386 10.796727 2.824223 3 9 0 2.463618 9.476459 0.054178 4 8 0 1.049205 8.394202 4.507264 5 7 0 1.083073 11.159937 5.095577 6 7 0 2.108598 10.875452 5.924770 7 7 0 2.701085 12.489776 4.454112 8 7 0 -0.529423 7.361507 6.476580 9 7 0 3.815008 4.264368 11.912645 10 6 0 3.051122 11.699764 5.501949 11 6 0 1.454299 12.114810 4.224518 12 6 0 -0.144478 10.404091 5.144574 13 6 0 -0.084111 9.167657 4.204789 14 6 0 -1.387660 8.321993 4.372563 15 6 0 -1.376613 7.099730 3.447345 16 6 0 -1.519676 7.874213 5.800049 17 6 0 -2.201421 7.296693 8.061919 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016115 4.736575 11.211095 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089862 6.417334 10.052410 22 6 0 0.857270 5.852907 10.892009 23 6 0 2.034555 5.316119 10.349397 24 6 0 2.251897 5.351153 8.964622 25 6 0 1.295188 5.914887 8.134210 26 6 0 0.062797 9.644541 2.768811 27 6 0 1.203579 9.323559 2.033313 28 6 0 1.350471 9.800565 0.738699 29 6 0 0.394054 10.599756 0.128393 30 6 0 -0.749460 10.926332 0.851612 31 6 0 -0.894100 10.448239 2.145015 32 1 0 4.024325 11.735864 5.972665 33 1 0 0.793154 12.501546 3.462182 34 1 0 0.850100 7.942047 5.352278 35 1 0 -2.242518 8.956706 4.125367 36 1 0 -2.739554 7.104372 8.979585 37 1 0 -0.985703 6.851870 10.484629 38 1 0 0.697478 5.832458 11.965092 39 1 0 3.163888 4.934800 8.549113 40 1 0 1.454618 5.937157 7.061527 41 1 0 1.972559 8.706195 2.480951 42 1 0 0.543245 10.955748 -0.885258 43 1 0 -1.529956 11.547880 0.425554 44 1 0 -0.974889 11.057118 4.874051 45 1 0 -0.276506 10.078923 6.177708 46 1 0 -0.498337 6.482906 3.651042 47 1 0 -2.273698 6.494707 3.601349 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733747 5.428515 0.000000 4 O 4.622002 4.241502 4.796021 0.000000 5 N 5.414213 3.858137 5.491421 2.827817 0.000000 6 N 5.917867 5.159320 6.045417 3.047662 1.349146 7 N 7.604113 5.268645 5.338154 4.416477 2.190414 8 N 2.553794 5.229299 7.394495 2.727037 4.351481 9 N 9.344855 12.619546 13.023646 8.918792 10.073964 10 C 7.198370 5.800437 5.913244 3.990465 2.080810 11 C 6.559032 3.966099 5.036999 3.753261 1.344743 12 C 4.052479 3.005786 5.794376 2.422952 1.442423 13 C 4.016682 2.878505 4.879944 1.405037 2.474874 14 C 2.853981 2.985707 5.900303 2.441653 3.831605 15 C 3.744800 3.803002 5.648876 2.946808 5.025138 16 C 1.735293 4.200163 7.172786 2.922469 4.250478 17 C 1.714943 6.302276 9.520393 4.940310 5.874669 18 C 2.541743 6.310380 8.754561 4.026057 5.293259 19 C 8.184123 11.505260 12.134601 7.885957 9.077213 20 C 3.979970 7.583785 9.424360 4.683586 5.987946 21 C 4.700469 8.667731 10.763045 5.996175 6.959759 22 C 6.075079 9.888222 11.539890 6.874590 7.862200 23 C 6.759611 10.151809 11.112337 6.676528 7.915690 24 C 6.290315 9.249862 9.821353 5.529435 7.076555 25 C 4.973016 7.936095 8.907128 4.400255 6.065380 26 C 5.254805 2.375982 3.627867 2.357662 2.958247 27 C 6.423555 3.626439 2.351181 2.647257 3.572711 28 C 7.602490 4.082157 1.346369 4.033696 4.571847 29 C 7.848438 3.620342 2.355929 4.946535 5.045936 30 C 6.926562 2.346919 3.614125 4.796944 4.628605 31 C 5.593916 1.355657 4.073110 3.684525 3.622367 32 H 7.993129 6.874642 6.524508 4.708020 3.122810 33 H 6.729309 3.345995 4.853462 4.245944 2.133530 34 H 4.077172 4.769228 5.746974 0.978843 3.236509 35 H 2.858950 2.265104 6.244393 3.361204 4.105495 36 H 2.451055 7.214418 10.600126 6.001666 6.793055 37 H 4.426901 8.677667 11.295157 6.499886 7.202857 38 H 6.776670 10.749588 12.580455 7.893379 8.701778 39 H 7.115667 9.692836 9.658206 5.725023 7.416807 40 H 4.911204 7.321486 7.915029 3.567308 5.592891 41 H 6.561676 4.514852 2.593004 2.248526 3.694361 42 H 8.887258 4.508549 2.599744 5.991395 6.008618 43 H 7.368475 2.559788 4.514127 5.766985 5.365401 44 H 4.108798 2.313040 6.128049 3.364909 2.072403 45 H 3.472711 3.844650 6.735641 2.717752 2.046474 46 H 4.221843 4.646621 5.538227 2.604046 5.144138 47 H 3.518539 4.379331 6.626872 3.933249 5.938434 48 H 4.646056 3.475221 4.927545 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389500 0.000000 9 N 9.081459 11.159206 7.616898 0.000000 10 C 1.321597 1.358164 5.708825 9.847114 0.000000 11 C 2.203400 1.322040 5.621461 11.238757 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268466 4.342344 2.936242 9.932593 4.233660 14 C 4.599274 5.839084 2.466981 10.019227 5.691013 15 C 5.704420 6.833287 3.156347 10.327318 6.707202 16 C 4.710346 6.397640 1.304286 8.879958 5.967905 17 C 5.995930 8.001184 2.305011 7.760187 7.316398 18 C 5.206636 7.320432 1.376170 6.856126 6.510823 19 C 8.151971 10.289227 6.471224 1.163349 9.004530 20 C 5.574077 7.803842 2.454857 5.389472 6.796500 21 C 6.461072 8.718078 3.724410 4.831536 7.646995 22 C 7.173928 9.428373 4.867731 3.509041 8.249332 23 C 7.105560 9.309135 5.075067 2.592284 8.079732 24 C 6.307069 8.456146 4.238822 3.509310 7.275557 25 C 5.490944 7.664779 2.858260 4.832212 6.593702 26 C 3.957338 4.230386 4.394374 11.253224 4.541373 27 C 4.286125 4.257666 5.157089 11.402463 4.592516 28 C 5.350278 4.781245 6.512011 12.711431 5.402566 29 C 6.050922 5.254180 7.185997 13.809730 6.094681 30 C 5.823059 5.227678 6.663082 13.695348 6.055432 31 C 4.846159 4.735521 5.331357 12.482890 5.329175 32 H 2.100622 2.150663 6.334474 9.547273 1.081666 33 H 3.230931 2.150410 6.103754 12.181667 3.146732 34 H 3.242905 4.991461 1.871942 8.084207 4.357446 35 H 5.084451 6.085217 3.317764 10.924895 6.118984 36 H 6.859847 8.892864 3.349004 7.722094 8.169669 37 H 6.823212 9.041323 4.066002 5.637483 8.038975 38 H 7.994281 10.234703 5.828124 3.490079 9.040859 39 H 6.579677 8.605863 4.881070 3.490957 7.420421 40 H 5.109468 7.161642 2.511444 5.648274 6.179704 41 H 4.072355 4.328926 4.902362 10.586845 4.387617 42 H 6.988080 5.959730 8.262315 14.807610 6.902132 43 H 6.628168 5.917613 7.425746 14.614083 6.839527 44 H 3.262653 3.967574 4.052664 10.891573 4.125047 45 H 2.527283 4.201077 2.745476 9.134496 3.762564 46 H 5.591101 6.853008 2.959151 9.580237 6.575722 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028999 6.810042 4.157533 11.270979 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162693 4.732636 4.781314 3.914690 4.691843 18 C 6.619398 4.331688 4.226575 3.661960 4.345279 19 C 10.280558 8.883286 8.850662 8.888981 9.228021 20 C 7.320887 5.299320 5.225562 4.916104 5.463687 21 C 8.295178 6.323296 6.462119 6.129655 6.763747 22 C 9.166423 7.399310 7.522811 7.323884 7.871964 23 C 9.169134 7.597751 7.555084 7.514611 7.902889 24 C 8.297698 6.772560 6.532889 6.569572 6.831101 25 C 7.331442 5.582429 5.284253 5.209782 5.523502 26 C 3.187097 2.502824 1.520208 2.534754 3.001396 27 C 3.557432 3.558757 2.529379 3.631769 3.688129 28 C 4.185385 4.691572 3.804258 4.784193 4.697687 29 C 4.494190 5.048799 4.347016 5.135726 5.138180 30 C 4.200658 4.366722 3.844401 4.425717 4.666266 31 C 3.552009 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454017 5.157550 6.595788 7.552557 33 H 1.080664 2.847615 3.526454 4.801396 5.821317 34 H 4.364498 2.663455 1.921354 2.472200 3.049020 35 H 4.863117 2.745083 2.170145 1.093045 2.158209 36 H 8.081060 5.685937 5.840137 4.953269 5.697658 37 H 8.534701 6.468549 6.753675 6.299221 7.052490 38 H 9.997859 8.253980 8.482731 8.257850 8.857756 39 H 8.554376 7.242190 6.880387 7.045086 7.164573 40 H 6.797942 5.117159 4.578730 4.582196 4.736007 41 H 3.863583 3.802576 2.722950 3.875162 3.838178 42 H 5.318200 6.093945 5.431337 6.189486 6.109516 43 H 4.864084 5.049450 4.694523 5.099556 5.379663 44 H 2.727922 1.090509 2.193504 2.811188 4.225849 45 H 3.309905 1.091116 2.181704 2.753183 4.188163 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419088 7.308476 28 C 6.129098 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977057 8.523976 12.809308 9.494953 30 C 5.864784 8.201890 7.933824 12.641659 9.044855 31 C 4.514004 6.830160 6.574580 11.406432 7.713091 32 H 6.758557 7.926609 7.030994 8.800436 7.105318 33 H 5.676885 7.564097 7.156316 11.192944 8.008627 34 H 2.412662 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746882 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409003 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236284 9.646881 6.839748 42 H 7.644922 10.048575 9.603941 13.824433 10.567570 43 H 6.510079 8.765701 8.639047 13.542102 9.826072 44 H 3.359338 5.080126 4.953223 9.799771 6.063435 45 H 2.559071 3.872512 3.486173 8.044689 4.415597 46 H 2.756284 4.797769 4.168815 8.517949 5.050223 47 H 2.702937 4.532669 4.420989 9.432995 5.596839 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967998 8.999668 8.949210 7.849421 6.649558 27 C 8.626995 9.520601 9.268621 8.057420 6.989162 28 C 10.013292 10.904906 10.627499 9.395512 8.354349 29 C 10.780210 11.772960 11.622262 10.444058 9.319503 30 C 10.267464 11.363573 11.376869 10.291341 9.073665 31 C 8.911896 10.034654 10.110765 9.076598 7.823984 32 H 7.864961 8.296950 8.020479 7.270340 6.782643 33 H 9.012683 9.970499 10.030213 9.139633 8.090980 34 H 5.029863 5.920573 5.767983 4.661201 3.470825 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278859 5.290423 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084694 41 H 8.174317 8.951594 8.567900 7.305637 6.341102 42 H 11.858778 12.839066 12.658866 11.460851 10.359851 43 H 11.003305 12.152294 12.248397 11.207922 9.956677 44 H 7.009014 8.164340 8.485001 7.726769 6.498033 45 H 5.334358 6.431896 6.740051 6.042476 4.861822 46 H 6.414723 7.393658 7.255680 6.089235 4.861911 47 H 6.811117 7.960439 8.092359 7.110093 5.798273 48 H 7.818086 8.910454 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507451 5.412422 6.187833 6.973172 7.047663 33 H 3.029300 3.508520 3.875985 3.858786 3.417021 34 H 3.192591 3.612347 4.998957 5.878806 5.632099 35 H 2.761855 4.048068 5.009111 5.062304 4.101966 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272377 9.073419 10.446802 11.099639 10.461934 38 H 9.975288 10.539646 11.924939 12.764271 12.310589 39 H 8.075290 8.096892 9.379057 10.520087 10.510198 40 H 5.840315 6.067427 7.410461 8.422172 8.265160 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907888 4.960288 4.030874 45 H 3.453172 4.465114 5.683957 6.108611 5.413787 46 H 3.330036 3.685495 4.786094 5.491254 5.257747 47 H 4.009213 4.748958 5.679618 6.002479 5.433567 48 H 2.665093 3.207617 3.966944 4.283548 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363945 0.000000 33 H 2.966113 4.162843 0.000000 34 H 4.428292 4.985342 4.936065 0.000000 35 H 2.822180 7.099968 4.713917 3.478380 0.000000 36 H 7.829335 8.731686 8.488301 5.171525 5.219350 37 H 9.082479 8.325358 9.186835 5.558749 6.815433 38 H 10.966880 9.045844 10.806728 6.942836 8.936766 39 H 9.374313 7.323449 9.420875 4.961542 8.060675 40 H 7.073785 6.435373 7.515586 2.703065 5.604242 41 H 3.371247 5.057737 4.093715 3.176217 4.531417 42 H 3.392061 7.730304 4.620842 6.934220 6.071492 43 H 2.137771 7.852122 3.940485 6.552809 4.572805 44 H 2.797302 5.163312 2.684348 3.641834 2.564984 45 H 4.096393 4.613529 3.793068 2.552806 3.055598 46 H 4.260119 7.310129 6.158543 2.615641 3.063795 47 H 4.433353 8.529828 6.745893 3.862468 2.517341 48 H 3.079646 7.765031 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732050 9.991653 7.243292 5.377501 42 H 11.087154 12.184163 13.834861 11.494648 9.442894 43 H 9.714902 11.114572 13.068605 11.478554 9.188255 44 H 5.966041 7.011620 8.965307 8.253383 6.074665 45 H 4.771275 5.428295 7.243957 6.627357 4.575166 46 H 5.814004 6.860873 8.424754 6.308694 3.967781 47 H 5.432691 7.011850 8.900486 7.515386 5.117034 48 H 6.732078 8.111644 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956899 4.509775 0.000000 45 H 4.539680 7.164238 6.067640 1.773169 0.000000 46 H 3.523841 6.455171 6.092780 4.758810 4.400522 47 H 4.916978 6.925728 6.014431 4.911443 4.844895 48 H 3.563072 5.188434 4.586213 4.420226 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676284182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132221505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3147 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2498 512. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000247 -0.000003048 -0.000001881 2 9 -0.000000462 -0.000001611 -0.000001044 3 9 0.000002232 0.000002619 0.000001218 4 8 0.000000615 0.000000836 0.000000155 5 7 -0.000002255 0.000001506 0.000001012 6 7 -0.000001858 0.000000969 0.000001069 7 7 -0.000003176 0.000002596 0.000002076 8 7 0.000000248 -0.000000825 -0.000000635 9 7 0.000000075 0.000001997 0.000001192 10 6 -0.000002753 0.000002107 0.000002122 11 6 -0.000002206 0.000000446 0.000000681 12 6 -0.000001522 -0.000000496 0.000000090 13 6 0.000000249 0.000000016 -0.000000239 14 6 0.000000724 -0.000001335 -0.000000875 15 6 0.000002324 -0.000001018 -0.000001015 16 6 0.000000446 -0.000001762 -0.000001162 17 6 -0.000000411 -0.000002455 -0.000001656 18 6 0.000000106 -0.000001484 -0.000000831 19 6 0.000000204 0.000001344 0.000000922 20 6 0.000000035 -0.000000660 -0.000000374 21 6 -0.000000717 -0.000001032 -0.000000700 22 6 -0.000000466 -0.000000463 -0.000000174 23 6 -0.000000102 0.000000774 0.000000486 24 6 0.000000752 0.000001092 0.000000554 25 6 0.000000763 0.000000390 0.000000150 26 6 0.000000554 0.000000194 0.000000107 27 6 0.000001260 0.000001251 0.000000536 28 6 0.000001239 0.000001594 0.000000964 29 6 0.000001187 0.000000874 0.000000275 30 6 0.000000530 -0.000000238 -0.000000236 31 6 0.000000012 -0.000000477 -0.000000286 32 1 -0.000002960 0.000003106 0.000002499 33 1 -0.000002245 0.000000682 0.000000922 34 1 0.000000594 0.000000344 0.000000341 35 1 0.000000330 -0.000001970 -0.000001326 36 1 -0.000000641 -0.000003152 -0.000001840 37 1 -0.000001306 -0.000001864 -0.000000963 38 1 -0.000001224 -0.000000677 -0.000000223 39 1 0.000001364 0.000001914 0.000000999 40 1 0.000001309 0.000000702 0.000000200 41 1 0.000001450 0.000001840 0.000000916 42 1 0.000001349 0.000001145 0.000000512 43 1 0.000000135 -0.000000812 -0.000000549 44 1 -0.000001838 -0.000001031 -0.000000365 45 1 -0.000001706 -0.000000555 -0.000000024 46 1 0.000002704 -0.000000439 -0.000000773 47 1 0.000002706 -0.000001973 -0.000001740 48 1 0.000002598 -0.000000961 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001353 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 0.000000073 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= 0.00D+00 DEPred=-1.39D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00295 0.00334 0.00450 0.00665 Eigenvalues --- 0.00870 0.00964 0.01459 0.01553 0.01651 Eigenvalues --- 0.01808 0.01896 0.02043 0.02064 0.02125 Eigenvalues --- 0.02136 0.02152 0.02170 0.02178 0.02187 Eigenvalues --- 0.02196 0.02205 0.02216 0.02219 0.02228 Eigenvalues --- 0.02233 0.02241 0.02245 0.02288 0.02422 Eigenvalues --- 0.02481 0.02519 0.02962 0.03259 0.04672 Eigenvalues --- 0.04760 0.04897 0.05208 0.05471 0.05546 Eigenvalues --- 0.05636 0.05998 0.06141 0.06723 0.07229 Eigenvalues --- 0.07252 0.08448 0.08493 0.09361 0.12595 Eigenvalues --- 0.14828 0.15693 0.15761 0.15922 0.15985 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16016 0.16092 0.16199 0.16791 0.18435 Eigenvalues --- 0.19145 0.20463 0.21184 0.22016 0.22088 Eigenvalues --- 0.22563 0.22945 0.23381 0.23615 0.23953 Eigenvalues --- 0.24226 0.24722 0.24958 0.24979 0.25006 Eigenvalues --- 0.25166 0.25499 0.25798 0.25892 0.26972 Eigenvalues --- 0.27621 0.28443 0.29610 0.30138 0.30462 Eigenvalues --- 0.31605 0.33395 0.34398 0.34460 0.34533 Eigenvalues --- 0.34598 0.34753 0.34882 0.34956 0.35293 Eigenvalues --- 0.35360 0.35390 0.35421 0.35437 0.35462 Eigenvalues --- 0.35667 0.35911 0.35935 0.36518 0.37031 Eigenvalues --- 0.40656 0.41309 0.42001 0.42287 0.42306 Eigenvalues --- 0.42896 0.43741 0.45371 0.46115 0.46405 Eigenvalues --- 0.46677 0.46940 0.47133 0.47295 0.47566 Eigenvalues --- 0.47833 0.48198 0.49492 0.50793 0.52353 Eigenvalues --- 0.52612 0.54132 0.54426 0.55984 0.59441 Eigenvalues --- 0.63954 0.67292 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.05096512D-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= 2.35019519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55462 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47953 -0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65993 -0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70883 -0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00667 0.00000 0.00000 0.00001 0.00001 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94435 0.00000 0.00000 0.00001 0.00001 0.94436 D31 3.06665 0.00000 0.00000 0.00001 0.00001 3.06666 D32 -1.10345 0.00000 0.00000 0.00001 0.00001 -1.10343 D33 3.06523 -0.00000 0.00000 0.00001 0.00001 3.06524 D34 -1.09566 -0.00000 0.00000 0.00001 0.00001 -1.09564 D35 1.01743 0.00000 0.00000 0.00001 0.00001 1.01745 D36 -1.11975 -0.00000 0.00000 0.00001 0.00001 -1.11973 D37 1.00255 0.00000 0.00000 0.00001 0.00001 1.00256 D38 3.11564 0.00000 0.00000 0.00001 0.00001 3.11566 D39 -1.04043 0.00000 0.00000 0.00000 0.00000 -1.04042 D40 1.07892 0.00000 0.00000 0.00000 0.00000 1.07892 D41 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D42 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 1.03097 0.00000 0.00000 0.00000 0.00000 1.03097 D45 1.03262 -0.00000 0.00000 0.00000 0.00000 1.03263 D46 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D47 -1.06504 -0.00000 0.00000 0.00000 0.00000 -1.06504 D48 -0.03454 -0.00000 0.00000 -0.00001 -0.00001 -0.03454 D49 -3.13707 -0.00000 0.00000 -0.00000 -0.00000 -3.13707 D50 2.04048 -0.00000 0.00000 -0.00001 -0.00001 2.04048 D51 -1.06204 -0.00000 0.00000 -0.00000 -0.00000 -1.06205 D52 -2.14175 -0.00000 0.00000 -0.00001 -0.00001 -2.14175 D53 1.03891 -0.00000 0.00000 -0.00000 -0.00000 1.03891 D54 1.00595 0.00000 0.00000 0.00000 0.00000 1.00595 D55 3.10245 0.00000 0.00000 0.00000 0.00000 3.10245 D56 -1.08632 0.00000 0.00000 0.00000 0.00000 -1.08632 D57 -1.11347 -0.00000 0.00000 0.00000 0.00000 -1.11347 D58 0.98303 -0.00000 0.00000 0.00000 0.00000 0.98303 D59 3.07745 -0.00000 0.00000 0.00000 0.00000 3.07745 D60 3.09213 -0.00000 0.00000 0.00000 0.00000 3.09213 D61 -1.09456 0.00000 0.00000 0.00000 0.00000 -1.09456 D62 0.99986 0.00000 0.00000 0.00000 0.00000 0.99986 D63 2.33847 -0.00000 0.00000 -0.00001 -0.00001 2.33846 D64 -0.80502 -0.00000 0.00000 -0.00000 -0.00000 -0.80502 D65 -1.81001 -0.00000 0.00000 -0.00001 -0.00001 -1.81002 D66 1.32969 0.00000 0.00000 -0.00001 -0.00001 1.32969 D67 0.27589 -0.00000 0.00000 -0.00001 -0.00001 0.27588 D68 -2.86759 0.00000 0.00000 -0.00000 -0.00000 -2.86760 D69 -0.01406 0.00000 0.00000 0.00000 0.00000 -0.01406 D70 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D71 3.10075 0.00000 0.00000 -0.00000 -0.00000 3.10075 D72 -0.02843 -0.00000 0.00000 -0.00000 -0.00000 -0.02844 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28467 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29981 -0.00000 0.00000 -0.00002 -0.00002 -0.29983 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84390 D77 3.13301 0.00000 0.00000 -0.00000 -0.00000 3.13301 D78 -0.02827 -0.00000 0.00000 -0.00000 -0.00000 -0.02827 D79 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D80 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D81 -3.13640 0.00000 0.00000 0.00000 0.00000 -3.13640 D82 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D83 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D84 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.867397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706262 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463638 9.476474 0.054195 4 8 0 1.049206 8.394198 4.507267 5 7 0 1.083065 11.159943 5.095570 6 7 0 2.108608 10.875456 5.924740 7 7 0 2.701051 12.489810 4.454097 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815000 4.264350 11.912643 10 6 0 3.051115 11.699786 5.501917 11 6 0 1.454267 12.114828 4.224515 12 6 0 -0.144478 10.404086 5.144578 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099725 3.447346 16 6 0 -1.519675 7.874208 5.800050 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016109 4.736560 11.211094 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089849 6.417356 10.052413 22 6 0 0.857280 5.852926 10.892012 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251879 5.351115 8.964618 25 6 0 1.295171 5.914853 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323564 2.033323 28 6 0 1.350486 9.800574 0.738710 29 6 0 0.394068 10.599762 0.128401 30 6 0 -0.749450 10.926331 0.851615 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024325 11.735893 5.972618 33 1 0 0.793106 12.501567 3.462194 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956700 4.125366 36 1 0 -2.739549 7.104385 8.979591 37 1 0 -0.985678 6.851917 10.484634 38 1 0 0.697500 5.832498 11.965097 39 1 0 3.163858 4.934739 8.549107 40 1 0 1.454591 5.937104 7.061523 41 1 0 1.972570 8.706203 2.480963 42 1 0 0.543264 10.955757 -0.885248 43 1 0 -1.529947 11.547877 0.425555 44 1 0 -0.974897 11.057106 4.874061 45 1 0 -0.276497 10.078917 6.177714 46 1 0 -0.498332 6.482901 3.651044 47 1 0 -2.273693 6.494701 3.601347 48 1 0 -1.346459 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414208 3.858131 5.491404 2.827825 0.000000 6 N 5.917877 5.159313 6.045370 3.047655 1.349146 7 N 7.604107 5.268625 5.338136 4.416499 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351493 9 N 9.344855 12.619549 13.023640 8.918791 10.073984 10 C 7.198376 5.800422 5.913199 3.990474 2.080810 11 C 6.559019 3.966081 5.036995 3.753281 1.344743 12 C 4.052469 3.005791 5.794371 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900307 2.441653 3.831605 15 C 3.744806 3.802999 5.648885 2.946806 5.025138 16 C 1.735293 4.200163 7.172788 2.922469 4.250483 17 C 1.714943 6.302273 9.520393 4.940308 5.874668 18 C 2.541743 6.310380 8.754561 4.026056 5.293267 19 C 8.184123 11.505262 12.134596 7.885956 9.077232 20 C 3.979970 7.583786 9.424358 4.683585 5.987958 21 C 4.700469 8.667724 10.763033 5.996165 6.959752 22 C 6.075080 9.888217 11.539878 6.874581 7.862198 23 C 6.759610 10.151811 11.112333 6.676527 7.915707 24 C 6.290314 9.249871 9.821358 5.529444 7.076591 25 C 4.973015 7.936104 8.907136 4.400266 6.065416 26 C 5.254804 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647255 3.572698 28 C 7.602491 4.082157 1.346369 4.033694 4.571830 29 C 7.848439 3.620342 2.355929 4.946533 5.045918 30 C 6.926561 2.346919 3.614125 4.796943 4.628590 31 C 5.593915 1.355657 4.073110 3.684525 3.622356 32 H 7.993141 6.874627 6.524450 4.708026 3.122810 33 H 6.729286 3.345973 4.853486 4.245968 2.133529 34 H 4.077171 4.769231 5.746972 0.978843 3.236521 35 H 2.858949 2.265103 6.244397 3.361204 4.105492 36 H 2.451056 7.214416 10.600126 6.001664 6.793052 37 H 4.426903 8.677653 11.295138 6.499869 7.202832 38 H 6.776671 10.749579 12.580437 7.893366 8.701766 39 H 7.115665 9.692850 9.658220 5.725039 7.416858 40 H 4.911200 7.321501 7.915047 3.567333 5.592946 41 H 6.561677 4.514852 2.593004 2.248524 3.694351 42 H 8.887259 4.508548 2.599744 5.991393 6.008600 43 H 7.368475 2.559787 4.514127 5.766984 5.365386 44 H 4.108776 2.313048 6.128052 3.364909 2.072402 45 H 3.472709 3.844662 6.735634 2.717749 2.046475 46 H 4.221849 4.646619 5.538237 2.604044 5.144141 47 H 3.518549 4.379328 6.626882 3.933248 5.938435 48 H 4.646061 3.475218 4.927555 3.337846 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389521 0.000000 9 N 9.081490 11.159256 7.616898 0.000000 10 C 1.321597 1.358164 5.708850 9.847164 0.000000 11 C 2.203400 1.322039 5.621474 11.238789 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466748 13 C 3.268458 4.342349 2.936243 9.932593 4.233658 14 C 4.599275 5.839086 2.466980 10.019226 5.691016 15 C 5.704416 6.833291 3.156344 10.327313 6.707202 16 C 4.710358 6.397648 1.304286 8.879957 5.967919 17 C 5.995946 8.001188 2.305011 7.760186 7.316413 18 C 5.206657 7.320449 1.376170 6.856125 6.510848 19 C 8.152002 10.289274 6.471223 1.163349 9.004579 20 C 5.574103 7.803870 2.454857 5.389471 6.796534 21 C 6.461080 8.718083 3.724408 4.831536 7.647009 22 C 7.173940 9.428387 4.867729 3.509041 8.249353 23 C 7.105590 9.309178 5.075066 2.592284 8.079778 24 C 6.307117 8.456213 4.238823 3.509310 7.275624 25 C 5.490993 7.664840 2.858262 4.832212 6.593765 26 C 3.957314 4.230377 4.394375 11.253222 4.541354 27 C 4.286089 4.257658 5.157090 11.402459 4.592486 28 C 5.350236 4.781226 6.512012 12.711427 5.402526 29 C 6.050884 5.254150 7.185998 13.809727 6.094639 30 C 5.823031 5.227648 6.663083 13.695347 6.055397 31 C 4.846139 4.735500 5.331358 12.482890 5.329150 32 H 2.100622 2.150663 6.334503 9.547338 1.081666 33 H 3.230931 2.150410 6.103762 12.181694 3.146732 34 H 3.242912 4.991488 1.871943 8.084206 4.357466 35 H 5.084452 6.085210 3.317764 10.924895 6.118982 36 H 6.859863 8.892864 3.349004 7.722092 8.169683 37 H 6.823203 9.041304 4.065998 5.637484 8.038968 38 H 7.994283 10.234703 5.828121 3.490079 9.040867 39 H 6.579739 8.605952 4.881072 3.490957 7.420509 40 H 5.109533 7.161724 2.511448 5.648274 6.179787 41 H 4.072317 4.328929 4.902363 10.586840 4.387592 42 H 6.988040 5.959696 8.262316 14.807606 6.902085 43 H 6.628143 5.917578 7.425747 14.614083 6.839492 44 H 3.262656 3.967568 4.052657 10.891569 4.125047 45 H 2.527290 4.201077 2.745479 9.134492 3.762568 46 H 5.591097 6.853021 2.959147 9.580230 6.575727 47 H 6.617683 7.836874 3.472863 10.541551 7.684963 48 H 6.028987 6.810041 4.157530 11.270973 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324579 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732626 4.781310 3.914690 4.691848 18 C 6.619405 4.331683 4.226573 3.661959 4.345279 19 C 10.280587 8.883286 8.850661 8.888980 9.228017 20 C 7.320902 5.299317 5.225561 4.916103 5.463685 21 C 8.295172 6.323278 6.462108 6.129651 6.763748 22 C 9.166424 7.399296 7.522802 7.323881 7.871965 23 C 9.169160 7.597751 7.555083 7.514610 7.902885 24 C 8.297745 6.772573 6.532897 6.569573 6.831094 25 C 7.331487 5.582445 5.284262 5.209783 5.523495 26 C 3.187093 2.502823 1.520208 2.534756 3.001398 27 C 3.557431 3.558753 2.529378 3.631772 3.688135 28 C 4.185377 4.691569 3.804257 4.784197 4.697694 29 C 4.494174 5.048797 4.347016 5.135729 5.138185 30 C 4.200637 4.366723 3.844402 4.425719 4.666269 31 C 3.551993 3.092127 2.557078 3.118733 3.625108 32 H 3.131238 4.454018 5.157547 6.595793 7.552558 33 H 1.080664 2.847614 3.526462 4.801394 5.821321 34 H 4.364519 2.663456 1.921355 2.472200 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685926 5.840133 4.953269 5.697664 37 H 8.534674 6.468518 6.753657 6.299215 7.052493 38 H 9.997848 8.253958 8.482718 8.257845 8.857758 39 H 8.554442 7.242214 6.880402 7.045089 7.164563 40 H 6.798006 5.117189 4.578750 4.582200 4.735995 41 H 3.863591 3.802571 2.722949 3.875165 3.838185 42 H 5.318182 6.093943 5.431337 6.189490 6.109522 43 H 4.864059 5.049452 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811181 4.225844 45 H 3.309904 1.091116 2.181705 2.753189 4.188167 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705110 27 C 4.868782 7.214311 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864786 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713091 32 H 6.758574 7.926633 7.031026 8.800499 7.105361 33 H 5.676881 7.564081 7.156315 11.192967 8.008634 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765700 8.639046 13.542102 9.826071 44 H 3.359327 5.080106 4.953210 9.799766 6.063425 45 H 2.559075 3.872505 3.486170 8.044684 4.415593 46 H 2.756284 4.797773 4.168815 8.517943 5.050221 47 H 2.702939 4.532678 4.420992 9.432991 5.596840 48 H 3.435156 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649566 27 C 8.626984 9.520591 9.268618 8.057427 6.989170 28 C 10.013281 10.904895 10.627496 9.395518 8.354356 29 C 10.780200 11.772950 11.622260 10.444065 9.319511 30 C 10.267455 11.363565 11.376868 10.291348 9.073673 31 C 8.911887 10.034646 10.110764 9.076605 7.823992 32 H 7.864985 8.296982 8.020538 7.270421 6.782717 33 H 9.012670 9.970494 10.030232 9.139675 8.091018 34 H 5.029854 5.920565 5.767982 4.661208 3.470835 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305643 6.341110 42 H 11.858767 12.839056 12.658864 11.460858 10.359858 43 H 11.003296 12.152286 12.248397 11.207929 9.956685 44 H 7.008989 8.164319 8.484995 7.726777 6.498040 45 H 5.334338 6.431879 6.740046 6.042486 4.861835 46 H 6.414724 7.393658 7.255675 6.089225 4.861901 47 H 6.811125 7.960445 8.092356 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412386 6.187784 6.973122 7.047623 33 H 3.029310 3.508543 3.876003 3.858791 3.417012 34 H 3.192590 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271816 8.289979 9.586967 10.019021 9.199553 37 H 8.272359 9.073401 10.446783 11.099622 10.461918 38 H 9.975274 10.539630 11.924922 12.764256 12.310576 39 H 8.075305 8.096906 9.379071 10.520100 10.510212 40 H 5.840333 6.067447 7.410479 8.422189 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907892 4.960294 4.030881 45 H 3.453172 4.465108 5.683952 6.108611 5.413791 46 H 3.330039 3.685502 4.786101 5.491260 5.257750 47 H 4.009215 4.748964 5.679626 6.002485 5.433570 48 H 2.665095 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966104 4.162843 0.000000 34 H 4.428293 4.985362 4.936087 0.000000 35 H 2.822181 7.099968 4.713903 3.478381 0.000000 36 H 7.829333 8.731709 8.488280 5.171523 5.219350 37 H 9.082462 8.325361 9.186799 5.558734 6.815427 38 H 10.966868 9.045863 10.806709 6.942824 8.936762 39 H 9.374327 7.323551 9.420936 4.961556 8.060678 40 H 7.073802 6.435464 7.515644 2.703089 5.604246 41 H 3.371247 5.057705 4.093744 3.176215 4.531419 42 H 3.392061 7.730248 4.620845 6.934219 6.071495 43 H 2.137771 7.852082 3.940467 6.552809 4.572806 44 H 2.797309 5.163312 2.684337 3.641833 2.564977 45 H 4.096398 4.613534 3.793063 2.552804 3.055607 46 H 4.260120 7.310133 6.158556 2.615638 3.063795 47 H 4.433353 8.529833 6.745891 3.862467 2.517341 48 H 3.079646 7.765022 5.621512 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732031 9.991636 7.243306 5.377522 42 H 11.087154 12.184145 13.834845 11.494662 9.442911 43 H 9.714901 11.114556 13.068592 11.478567 9.188270 44 H 5.966019 7.011581 8.965279 8.253402 6.074687 45 H 4.771267 5.428262 7.243931 6.627376 4.575194 46 H 5.814010 6.860877 8.424756 6.308681 3.967766 47 H 5.432702 7.011864 8.900495 7.515369 5.117014 48 H 6.732084 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509783 0.000000 45 H 4.539671 7.164237 6.067645 1.773169 0.000000 46 H 3.523849 6.455177 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844901 48 H 3.563079 5.188441 4.586214 4.420224 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677503204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133440090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000247 -0.000002988 -0.000001833 2 9 -0.000000415 -0.000001601 -0.000000886 3 9 0.000002163 0.000002614 0.000001265 4 8 0.000000680 0.000000645 0.000000433 5 7 -0.000001979 0.000000335 0.000000625 6 7 -0.000002374 0.000001815 0.000001523 7 7 -0.000002488 0.000001855 0.000001684 8 7 0.000000383 -0.000000830 -0.000000738 9 7 0.000000108 0.000001984 0.000001208 10 6 -0.000002704 0.000002329 0.000001929 11 6 -0.000002629 0.000001509 0.000001578 12 6 -0.000001366 -0.000000448 -0.000000129 13 6 0.000000006 -0.000000149 -0.000000156 14 6 0.000000770 -0.000001299 -0.000000984 15 6 0.000002292 -0.000001124 -0.000001134 16 6 0.000000524 -0.000001686 -0.000001065 17 6 -0.000000401 -0.000002560 -0.000001582 18 6 0.000000040 -0.000001380 -0.000000856 19 6 0.000000126 0.000001377 0.000000908 20 6 0.000000024 -0.000000679 -0.000000458 21 6 -0.000000706 -0.000001069 -0.000000551 22 6 -0.000000697 -0.000000384 -0.000000129 23 6 0.000000102 0.000000687 0.000000415 24 6 0.000000806 0.000001104 0.000000553 25 6 0.000000763 0.000000428 0.000000123 26 6 0.000000429 0.000000151 0.000000001 27 6 0.000001201 0.000001258 0.000000595 28 6 0.000001410 0.000001599 0.000000792 29 6 0.000001145 0.000000875 0.000000314 30 6 0.000000455 -0.000000218 -0.000000205 31 6 0.000000085 -0.000000562 -0.000000323 32 1 -0.000003010 0.000003045 0.000002463 33 1 -0.000002328 0.000000751 0.000000819 34 1 0.000000567 0.000000449 0.000000199 35 1 0.000000350 -0.000001969 -0.000001331 36 1 -0.000000713 -0.000003146 -0.000001882 37 1 -0.000001296 -0.000001909 -0.000000958 38 1 -0.000001243 -0.000000693 -0.000000208 39 1 0.000001379 0.000001938 0.000000976 40 1 0.000001341 0.000000710 0.000000211 41 1 0.000001449 0.000001852 0.000000896 42 1 0.000001362 0.000001149 0.000000481 43 1 0.000000156 -0.000000813 -0.000000547 44 1 -0.000001857 -0.000000986 -0.000000347 45 1 -0.000001692 -0.000000639 -0.000000122 46 1 0.000002707 -0.000000431 -0.000000761 47 1 0.000002725 -0.000001933 -0.000001722 48 1 0.000002597 -0.000000962 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000053 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= 4.55D-12 DEPred=-1.87D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00285 0.00321 0.00445 0.00712 Eigenvalues --- 0.00863 0.00958 0.01432 0.01556 0.01653 Eigenvalues --- 0.01808 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02156 0.02170 0.02180 0.02188 Eigenvalues --- 0.02197 0.02205 0.02216 0.02219 0.02229 Eigenvalues --- 0.02233 0.02241 0.02246 0.02289 0.02442 Eigenvalues --- 0.02481 0.02530 0.03013 0.03283 0.04670 Eigenvalues --- 0.04768 0.04888 0.05227 0.05482 0.05555 Eigenvalues --- 0.05636 0.06014 0.06164 0.06741 0.07229 Eigenvalues --- 0.07294 0.08456 0.08494 0.09371 0.12648 Eigenvalues --- 0.15100 0.15690 0.15778 0.15928 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16016 0.16094 0.16207 0.16849 0.18477 Eigenvalues --- 0.19250 0.20507 0.21212 0.22022 0.22172 Eigenvalues --- 0.22630 0.22944 0.23379 0.23599 0.23962 Eigenvalues --- 0.24220 0.24724 0.24970 0.24979 0.25005 Eigenvalues --- 0.25193 0.25553 0.25808 0.25891 0.26923 Eigenvalues --- 0.27486 0.28463 0.29614 0.30133 0.30477 Eigenvalues --- 0.31713 0.33394 0.34402 0.34463 0.34555 Eigenvalues --- 0.34598 0.34747 0.34891 0.34961 0.35293 Eigenvalues --- 0.35360 0.35390 0.35424 0.35439 0.35462 Eigenvalues --- 0.35667 0.35911 0.35948 0.36517 0.37062 Eigenvalues --- 0.40756 0.41338 0.42019 0.42299 0.42354 Eigenvalues --- 0.42872 0.43766 0.45371 0.46117 0.46443 Eigenvalues --- 0.46710 0.46922 0.47169 0.47322 0.47616 Eigenvalues --- 0.47832 0.48257 0.49540 0.50908 0.52383 Eigenvalues --- 0.52579 0.54135 0.54428 0.55999 0.59402 Eigenvalues --- 0.64125 0.67399 1.26025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.07640802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20241066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00001 -0.00001 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D11 3.13974 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Maximum Force 0.000000 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=-1.192950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984245 6.706259 2 9 0 -2.014386 10.796726 2.824222 3 9 0 2.463620 9.476461 0.054180 4 8 0 1.049205 8.394201 4.507264 5 7 0 1.083072 11.159937 5.095577 6 7 0 2.108599 10.875452 5.924768 7 7 0 2.701082 12.489779 4.454110 8 7 0 -0.529423 7.361506 6.476580 9 7 0 3.815007 4.264367 11.912645 10 6 0 3.051121 11.699766 5.501946 11 6 0 1.454296 12.114811 4.224518 12 6 0 -0.144478 10.404091 5.144574 13 6 0 -0.084111 9.167657 4.204789 14 6 0 -1.387660 8.321993 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800049 17 6 0 -2.201421 7.296694 8.061919 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016115 4.736574 11.211095 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089860 6.417336 10.052410 22 6 0 0.857271 5.852909 10.892010 23 6 0 2.034555 5.316119 10.349397 24 6 0 2.251895 5.351150 8.964621 25 6 0 1.295186 5.914884 8.134210 26 6 0 0.062798 9.644541 2.768811 27 6 0 1.203580 9.323560 2.033314 28 6 0 1.350473 9.800566 0.738700 29 6 0 0.394055 10.599757 0.128394 30 6 0 -0.749459 10.926332 0.851612 31 6 0 -0.894100 10.448239 2.145015 32 1 0 4.024325 11.735867 5.972661 33 1 0 0.793150 12.501548 3.462183 34 1 0 0.850101 7.942046 5.352278 35 1 0 -2.242518 8.956706 4.125367 36 1 0 -2.739553 7.104373 8.979585 37 1 0 -0.985700 6.851874 10.484629 38 1 0 0.697480 5.832462 11.965092 39 1 0 3.163885 4.934795 8.549112 40 1 0 1.454616 5.937152 7.061527 41 1 0 1.972560 8.706196 2.480952 42 1 0 0.543247 10.955750 -0.885257 43 1 0 -1.529955 11.547880 0.425554 44 1 0 -0.974890 11.057117 4.874052 45 1 0 -0.276505 10.078922 6.177709 46 1 0 -0.498337 6.482905 3.651041 47 1 0 -2.273698 6.494707 3.601349 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241502 4.796021 0.000000 5 N 5.414212 3.858137 5.491419 2.827818 0.000000 6 N 5.917868 5.159320 6.045413 3.047661 1.349146 7 N 7.604112 5.268643 5.338152 4.416478 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351482 9 N 9.344855 12.619547 13.023646 8.918792 10.073965 10 C 7.198370 5.800435 5.913240 3.990466 2.080810 11 C 6.559031 3.966097 5.036998 3.753263 1.344743 12 C 4.052478 3.005786 5.794375 2.422952 1.442423 13 C 4.016682 2.878505 4.879944 1.405037 2.474874 14 C 2.853982 2.985707 5.900304 2.441653 3.831605 15 C 3.744800 3.803001 5.648877 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250478 17 C 1.714943 6.302275 9.520393 4.940309 5.874669 18 C 2.541743 6.310380 8.754561 4.026057 5.293260 19 C 8.184123 11.505260 12.134601 7.885957 9.077214 20 C 3.979970 7.583786 9.424360 4.683586 5.987947 21 C 4.700469 8.667731 10.763044 5.996174 6.959759 22 C 6.075079 9.888222 11.539889 6.874589 7.862199 23 C 6.759611 10.151809 11.112337 6.676528 7.915691 24 C 6.290315 9.249863 9.821353 5.529436 7.076558 25 C 4.973016 7.936096 8.907129 4.400256 6.065383 26 C 5.254805 2.375982 3.627867 2.357662 2.958247 27 C 6.423555 3.626439 2.351181 2.647257 3.572710 28 C 7.602490 4.082157 1.346369 4.033696 4.571845 29 C 7.848438 3.620342 2.355929 4.946534 5.045934 30 C 6.926562 2.346919 3.614125 4.796944 4.628604 31 C 5.593916 1.355657 4.073110 3.684525 3.622366 32 H 7.993130 6.874640 6.524503 4.708021 3.122810 33 H 6.729307 3.345993 4.853463 4.245946 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236510 35 H 2.858950 2.265104 6.244393 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001666 6.793054 37 H 4.426902 8.677666 11.295156 6.499885 7.202855 38 H 6.776670 10.749587 12.580453 7.893378 8.701777 39 H 7.115667 9.692837 9.658208 5.725024 7.416811 40 H 4.911203 7.321487 7.915030 3.567311 5.592896 41 H 6.561676 4.514852 2.593004 2.248526 3.694361 42 H 8.887258 4.508549 2.599744 5.991395 6.008617 43 H 7.368475 2.559788 4.514127 5.766985 5.365400 44 H 4.108796 2.313041 6.128050 3.364909 2.072403 45 H 3.472710 3.844651 6.735641 2.717752 2.046474 46 H 4.221844 4.646620 5.538228 2.604046 5.144139 47 H 3.518540 4.379331 6.626873 3.933249 5.938434 48 H 4.646056 3.475221 4.927547 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428484 6.389502 0.000000 9 N 9.081462 11.159210 7.616898 0.000000 10 C 1.321597 1.358164 5.708827 9.847118 0.000000 11 C 2.203400 1.322040 5.621462 11.238760 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268465 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833287 3.156347 10.327318 6.707202 16 C 4.710347 6.397640 1.304286 8.879958 5.967907 17 C 5.995932 8.001184 2.305011 7.760187 7.316399 18 C 5.206638 7.320433 1.376170 6.856126 6.510825 19 C 8.151973 10.289231 6.471224 1.163349 9.004534 20 C 5.574079 7.803845 2.454857 5.389471 6.796503 21 C 6.461072 8.718078 3.724410 4.831536 7.646996 22 C 7.173929 9.428374 4.867731 3.509041 8.249333 23 C 7.105562 9.309139 5.075067 2.592284 8.079736 24 C 6.307073 8.456152 4.238822 3.509310 7.275562 25 C 5.490948 7.664784 2.858260 4.832212 6.593707 26 C 3.957336 4.230385 4.394374 11.253224 4.541371 27 C 4.286122 4.257665 5.157089 11.402463 4.592513 28 C 5.350274 4.781243 6.512011 12.711431 5.402563 29 C 6.050919 5.254177 7.185997 13.809730 6.094677 30 C 5.823057 5.227676 6.663082 13.695348 6.055429 31 C 4.846157 4.735519 5.331357 12.482890 5.329172 32 H 2.100622 2.150663 6.334476 9.547278 1.081666 33 H 3.230931 2.150410 6.103755 12.181670 3.146732 34 H 3.242905 4.991464 1.871942 8.084207 4.357447 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859849 8.892864 3.349004 7.722094 8.169670 37 H 6.823211 9.041321 4.066002 5.637483 8.038974 38 H 7.994281 10.234703 5.828124 3.490079 9.040859 39 H 6.579683 8.605871 4.881070 3.490957 7.420429 40 H 5.109474 7.161649 2.511445 5.648274 6.179711 41 H 4.072352 4.328926 4.902363 10.586845 4.387615 42 H 6.988076 5.959727 8.262315 14.807610 6.902127 43 H 6.628166 5.917610 7.425746 14.614083 6.839524 44 H 3.262653 3.967573 4.052663 10.891573 4.125047 45 H 2.527283 4.201077 2.745477 9.134496 3.762564 46 H 5.591101 6.853009 2.959151 9.580237 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028998 6.810042 4.157533 11.270979 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162693 4.732635 4.781313 3.914690 4.691844 18 C 6.619398 4.331687 4.226575 3.661960 4.345279 19 C 10.280560 8.883286 8.850662 8.888981 9.228021 20 C 7.320889 5.299320 5.225562 4.916104 5.463687 21 C 8.295177 6.323294 6.462118 6.129655 6.763747 22 C 9.166423 7.399309 7.522810 7.323884 7.871965 23 C 9.169136 7.597751 7.555084 7.514611 7.902889 24 C 8.297702 6.772561 6.532890 6.569572 6.831101 25 C 7.331446 5.582431 5.284254 5.209782 5.523502 26 C 3.187096 2.502824 1.520208 2.534755 3.001396 27 C 3.557431 3.558756 2.529379 3.631769 3.688130 28 C 4.185383 4.691572 3.804258 4.784194 4.697688 29 C 4.494188 5.048799 4.347016 5.135726 5.138180 30 C 4.200656 4.366722 3.844401 4.425718 4.666266 31 C 3.552008 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526454 4.801396 5.821317 34 H 4.364500 2.663455 1.921354 2.472200 3.049020 35 H 4.863115 2.745082 2.170145 1.093045 2.158209 36 H 8.081059 5.685935 5.840136 4.953269 5.697658 37 H 8.534699 6.468546 6.753674 6.299221 7.052490 38 H 9.997858 8.253978 8.482730 8.257849 8.857756 39 H 8.554381 7.242192 6.880388 7.045086 7.164573 40 H 6.797947 5.117162 4.578732 4.582197 4.736006 41 H 3.863583 3.802576 2.722950 3.875163 3.838179 42 H 5.318198 6.093944 5.431337 6.189487 6.109517 43 H 4.864081 5.049450 4.694523 5.099556 5.379663 44 H 2.727921 1.090509 2.193504 2.811187 4.225848 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419087 7.308476 28 C 6.129098 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977057 8.523976 12.809308 9.494953 30 C 5.864785 8.201890 7.933824 12.641659 9.044855 31 C 4.514004 6.830160 6.574580 11.406433 7.713091 32 H 6.758558 7.926611 7.030997 8.800442 7.105322 33 H 5.676884 7.564095 7.156316 11.192946 8.008628 34 H 2.412662 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236284 9.646881 6.839747 42 H 7.644923 10.048575 9.603941 13.824433 10.567570 43 H 6.510080 8.765701 8.639047 13.542102 9.826072 44 H 3.359337 5.080124 4.953222 9.799770 6.063434 45 H 2.559071 3.872511 3.486173 8.044688 4.415596 46 H 2.756284 4.797769 4.168815 8.517949 5.050224 47 H 2.702937 4.532670 4.420990 9.432995 5.596839 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949210 7.849422 6.649559 27 C 8.626994 9.520600 9.268621 8.057421 6.989162 28 C 10.013291 10.904905 10.627499 9.395513 8.354349 29 C 10.780210 11.772959 11.622262 10.444059 9.319504 30 C 10.267463 11.363573 11.376869 10.291341 9.073666 31 C 8.911895 10.034654 10.110765 9.076598 7.823985 32 H 7.864963 8.296952 8.020484 7.270347 6.782649 33 H 9.012682 9.970499 10.030214 9.139637 8.090984 34 H 5.029862 5.920572 5.767983 4.661202 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084694 41 H 8.174316 8.951593 8.567899 7.305637 6.341103 42 H 11.858777 12.839066 12.658866 11.460852 10.359851 43 H 11.003304 12.152293 12.248397 11.207922 9.956678 44 H 7.009011 8.164338 8.485000 7.726769 6.498033 45 H 5.334357 6.431895 6.740050 6.042477 4.861823 46 H 6.414723 7.393659 7.255681 6.089235 4.861911 47 H 6.811118 7.960440 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507449 5.412419 6.187829 6.973168 7.047659 33 H 3.029301 3.508522 3.875986 3.858786 3.417020 34 H 3.192591 3.612346 4.998957 5.878806 5.632099 35 H 2.761855 4.048069 5.009111 5.062305 4.101966 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272375 9.073418 10.446800 11.099638 10.461933 38 H 9.975287 10.539645 11.924938 12.764270 12.310588 39 H 8.075292 8.096893 9.379059 10.520088 10.510199 40 H 5.840317 6.067429 7.410463 8.422173 8.265162 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907888 4.960288 4.030874 45 H 3.453172 4.465113 5.683956 6.108611 5.413788 46 H 3.330036 3.685496 4.786095 5.491254 5.257747 47 H 4.009213 4.748958 5.679620 6.002479 5.433568 48 H 2.665093 3.207618 3.966945 4.283549 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363942 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985343 4.936067 0.000000 35 H 2.822180 7.099968 4.713915 3.478381 0.000000 36 H 7.829335 8.731688 8.488299 5.171525 5.219350 37 H 9.082478 8.325358 9.186832 5.558747 6.815433 38 H 10.966879 9.045845 10.806726 6.942835 8.936765 39 H 9.374314 7.323458 9.420880 4.961543 8.060675 40 H 7.073787 6.435380 7.515591 2.703067 5.604242 41 H 3.371247 5.057735 4.093717 3.176217 4.531417 42 H 3.392061 7.730299 4.620841 6.934220 6.071492 43 H 2.137771 7.852118 3.940483 6.552809 4.572805 44 H 2.797303 5.163312 2.684347 3.641834 2.564983 45 H 4.096393 4.613529 3.793067 2.552805 3.055598 46 H 4.260119 7.310129 6.158544 2.615642 3.063795 47 H 4.433353 8.529829 6.745892 3.862469 2.517341 48 H 3.079646 7.765031 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732049 9.991651 7.243293 5.377503 42 H 11.087154 12.184162 13.834860 11.494649 9.442896 43 H 9.714902 11.114570 13.068604 11.478555 9.188257 44 H 5.966039 7.011616 8.965305 8.253385 6.074667 45 H 4.771274 5.428293 7.243954 6.627359 4.575169 46 H 5.814005 6.860874 8.424755 6.308694 3.967781 47 H 5.432692 7.011852 8.900487 7.515385 5.117033 48 H 6.732079 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509776 0.000000 45 H 4.539679 7.164238 6.067640 1.773169 0.000000 46 H 3.523842 6.455171 6.092780 4.758810 4.400522 47 H 4.916979 6.925729 6.014431 4.911442 4.844895 48 H 3.563073 5.188435 4.586213 4.420226 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676412248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132349528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3532 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3027 2457. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000240 -0.000003048 -0.000001881 2 9 -0.000000478 -0.000001607 -0.000001021 3 9 0.000002205 0.000002622 0.000001235 4 8 0.000000605 0.000000819 0.000000185 5 7 -0.000002227 0.000001328 0.000000944 6 7 -0.000001936 0.000001075 0.000001117 7 7 -0.000003101 0.000002505 0.000002018 8 7 0.000000291 -0.000000859 -0.000000645 9 7 0.000000085 0.000001994 0.000001199 10 6 -0.000002738 0.000002143 0.000002099 11 6 -0.000002233 0.000000605 0.000000812 12 6 -0.000001509 -0.000000480 0.000000075 13 6 0.000000244 -0.000000007 -0.000000219 14 6 0.000000705 -0.000001353 -0.000000895 15 6 0.000002334 -0.000001026 -0.000001033 16 6 0.000000444 -0.000001708 -0.000001148 17 6 -0.000000417 -0.000002472 -0.000001635 18 6 0.000000093 -0.000001444 -0.000000846 19 6 0.000000193 0.000001346 0.000000916 20 6 0.000000033 -0.000000673 -0.000000377 21 6 -0.000000718 -0.000001025 -0.000000678 22 6 -0.000000503 -0.000000454 -0.000000159 23 6 -0.000000073 0.000000763 0.000000480 24 6 0.000000768 0.000001093 0.000000546 25 6 0.000000756 0.000000388 0.000000139 26 6 0.000000534 0.000000193 0.000000105 27 6 0.000001241 0.000001256 0.000000546 28 6 0.000001289 0.000001591 0.000000922 29 6 0.000001165 0.000000873 0.000000296 30 6 0.000000521 -0.000000234 -0.000000241 31 6 0.000000056 -0.000000495 -0.000000299 32 1 -0.000002967 0.000003096 0.000002492 33 1 -0.000002257 0.000000681 0.000000912 34 1 0.000000594 0.000000352 0.000000315 35 1 0.000000330 -0.000001980 -0.000001327 36 1 -0.000000648 -0.000003156 -0.000001847 37 1 -0.000001304 -0.000001867 -0.000000966 38 1 -0.000001226 -0.000000677 -0.000000220 39 1 0.000001366 0.000001916 0.000000996 40 1 0.000001310 0.000000709 0.000000198 41 1 0.000001454 0.000001837 0.000000916 42 1 0.000001352 0.000001145 0.000000508 43 1 0.000000140 -0.000000813 -0.000000548 44 1 -0.000001833 -0.000001026 -0.000000360 45 1 -0.000001709 -0.000000563 -0.000000034 46 1 0.000002703 -0.000000439 -0.000000771 47 1 0.000002708 -0.000001964 -0.000001735 48 1 0.000002598 -0.000000958 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000059 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= 1.18D-11 DEPred=-1.19D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00294 0.00333 0.00457 0.00669 Eigenvalues --- 0.00871 0.00962 0.01461 0.01553 0.01652 Eigenvalues --- 0.01808 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02154 0.02170 0.02179 0.02187 Eigenvalues --- 0.02196 0.02205 0.02216 0.02219 0.02228 Eigenvalues --- 0.02233 0.02241 0.02246 0.02288 0.02432 Eigenvalues --- 0.02482 0.02526 0.03148 0.03310 0.04675 Eigenvalues --- 0.04767 0.04896 0.05222 0.05471 0.05547 Eigenvalues --- 0.05636 0.06010 0.06169 0.06725 0.07233 Eigenvalues --- 0.07266 0.08450 0.08492 0.09362 0.12611 Eigenvalues --- 0.14878 0.15699 0.15757 0.15921 0.15983 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16016 0.16095 0.16192 0.16805 0.18449 Eigenvalues --- 0.19170 0.20487 0.21199 0.22016 0.22112 Eigenvalues --- 0.22595 0.22947 0.23380 0.23621 0.23959 Eigenvalues --- 0.24227 0.24724 0.24963 0.24978 0.24998 Eigenvalues --- 0.25173 0.25519 0.25808 0.25927 0.26934 Eigenvalues --- 0.27656 0.28449 0.29611 0.30143 0.30468 Eigenvalues --- 0.31665 0.33406 0.34395 0.34458 0.34539 Eigenvalues --- 0.34599 0.34756 0.34888 0.34957 0.35293 Eigenvalues --- 0.35360 0.35390 0.35422 0.35437 0.35461 Eigenvalues --- 0.35667 0.35911 0.35940 0.36522 0.37062 Eigenvalues --- 0.40659 0.41326 0.42003 0.42304 0.42344 Eigenvalues --- 0.42897 0.43755 0.45371 0.46123 0.46419 Eigenvalues --- 0.46685 0.46947 0.47138 0.47303 0.47591 Eigenvalues --- 0.47837 0.48223 0.49540 0.50832 0.52350 Eigenvalues --- 0.52573 0.54154 0.54477 0.56006 0.59432 Eigenvalues --- 0.63955 0.67324 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.63455422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35447158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 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 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.282616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706262 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463638 9.476474 0.054195 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095571 6 7 0 2.108608 10.875455 5.924741 7 7 0 2.701052 12.489809 4.454098 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264350 11.912642 10 6 0 3.051115 11.699785 5.501918 11 6 0 1.454268 12.114828 4.224516 12 6 0 -0.144478 10.404086 5.144578 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099725 3.447346 16 6 0 -1.519675 7.874208 5.800050 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016109 4.736560 11.211094 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089849 6.417356 10.052413 22 6 0 0.857280 5.852926 10.892012 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251879 5.351115 8.964618 25 6 0 1.295171 5.914854 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323564 2.033323 28 6 0 1.350486 9.800574 0.738710 29 6 0 0.394068 10.599762 0.128401 30 6 0 -0.749450 10.926331 0.851615 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024325 11.735890 5.972619 33 1 0 0.793107 12.501568 3.462196 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956700 4.125366 36 1 0 -2.739549 7.104385 8.979591 37 1 0 -0.985678 6.851916 10.484634 38 1 0 0.697500 5.832498 11.965097 39 1 0 3.163858 4.934740 8.549107 40 1 0 1.454591 5.937105 7.061523 41 1 0 1.972570 8.706203 2.480963 42 1 0 0.543263 10.955757 -0.885248 43 1 0 -1.529947 11.547877 0.425555 44 1 0 -0.974896 11.057106 4.874059 45 1 0 -0.276498 10.078918 6.177714 46 1 0 -0.498332 6.482901 3.651045 47 1 0 -2.273693 6.494701 3.601347 48 1 0 -1.346459 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414207 3.858131 5.491404 2.827825 0.000000 6 N 5.917876 5.159314 6.045371 3.047656 1.349146 7 N 7.604107 5.268626 5.338136 4.416498 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351492 9 N 9.344855 12.619549 13.023640 8.918791 10.073983 10 C 7.198375 5.800423 5.913199 3.990473 2.080810 11 C 6.559019 3.966082 5.036995 3.753281 1.344743 12 C 4.052469 3.005791 5.794371 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744806 3.802999 5.648885 2.946806 5.025138 16 C 1.735294 4.200163 7.172788 2.922469 4.250482 17 C 1.714943 6.302273 9.520393 4.940307 5.874668 18 C 2.541743 6.310379 8.754561 4.026056 5.293266 19 C 8.184123 11.505262 12.134595 7.885956 9.077231 20 C 3.979970 7.583786 9.424358 4.683585 5.987958 21 C 4.700469 8.667724 10.763033 5.996165 6.959752 22 C 6.075080 9.888217 11.539878 6.874581 7.862197 23 C 6.759610 10.151811 11.112333 6.676527 7.915707 24 C 6.290314 9.249870 9.821358 5.529444 7.076590 25 C 4.973015 7.936104 8.907135 4.400266 6.065415 26 C 5.254804 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647255 3.572699 28 C 7.602491 4.082157 1.346369 4.033694 4.571830 29 C 7.848439 3.620342 2.355929 4.946533 5.045918 30 C 6.926561 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993140 6.874627 6.524450 4.708025 3.122810 33 H 6.729286 3.345975 4.853487 4.245969 2.133529 34 H 4.077171 4.769231 5.746972 0.978843 3.236521 35 H 2.858949 2.265103 6.244397 3.361204 4.105492 36 H 2.451056 7.214416 10.600126 6.001663 6.793051 37 H 4.426903 8.677653 11.295139 6.499869 7.202832 38 H 6.776671 10.749579 12.580437 7.893366 8.701765 39 H 7.115665 9.692850 9.658219 5.725039 7.416857 40 H 4.911200 7.321501 7.915046 3.567333 5.592945 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887259 4.508548 2.599744 5.991393 6.008600 43 H 7.368475 2.559787 4.514127 5.766984 5.365387 44 H 4.108777 2.313047 6.128051 3.364909 2.072402 45 H 3.472708 3.844661 6.735634 2.717750 2.046475 46 H 4.221849 4.646619 5.538238 2.604044 5.144141 47 H 3.518549 4.379327 6.626882 3.933248 5.938435 48 H 4.646061 3.475217 4.927556 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389520 0.000000 9 N 9.081489 11.159253 7.616898 0.000000 10 C 1.321597 1.358164 5.708849 9.847162 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958942 3.466748 13 C 3.268458 4.342348 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691016 15 C 5.704416 6.833291 3.156344 10.327313 6.707201 16 C 4.710358 6.397647 1.304286 8.879957 5.967918 17 C 5.995945 8.001187 2.305011 7.760186 7.316412 18 C 5.206656 7.320448 1.376170 6.856125 6.510846 19 C 8.152000 10.289272 6.471223 1.163349 9.004577 20 C 5.574101 7.803868 2.454857 5.389471 6.796532 21 C 6.461079 8.718082 3.724408 4.831536 7.647007 22 C 7.173939 9.428386 4.867729 3.509041 8.249351 23 C 7.105589 9.309176 5.075066 2.592284 8.079776 24 C 6.307116 8.456210 4.238823 3.509310 7.275622 25 C 5.490991 7.664838 2.858262 4.832212 6.593763 26 C 3.957315 4.230377 4.394375 11.253222 4.541354 27 C 4.286089 4.257658 5.157090 11.402459 4.592486 28 C 5.350237 4.781225 6.512012 12.711427 5.402526 29 C 6.050885 5.254151 7.185998 13.809727 6.094639 30 C 5.823032 5.227649 6.663083 13.695347 6.055398 31 C 4.846139 4.735500 5.331358 12.482890 5.329151 32 H 2.100622 2.150663 6.334501 9.547335 1.081666 33 H 3.230931 2.150410 6.103762 12.181693 3.146732 34 H 3.242911 4.991487 1.871943 8.084206 4.357464 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859862 8.892864 3.349004 7.722092 8.169682 37 H 6.823202 9.041304 4.065998 5.637484 8.038967 38 H 7.994282 10.234702 5.828121 3.490079 9.040865 39 H 6.579738 8.605949 4.881072 3.490957 7.420506 40 H 5.109532 7.161722 2.511448 5.648274 6.179784 41 H 4.072318 4.328928 4.902363 10.586840 4.387592 42 H 6.988041 5.959696 8.262316 14.807606 6.902086 43 H 6.628144 5.917579 7.425747 14.614082 6.839493 44 H 3.262657 3.967569 4.052658 10.891570 4.125047 45 H 2.527290 4.201077 2.745480 9.134493 3.762568 46 H 5.591097 6.853020 2.959147 9.580230 6.575726 47 H 6.617683 7.836873 3.472863 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732626 4.781310 3.914690 4.691848 18 C 6.619404 4.331683 4.226573 3.661959 4.345279 19 C 10.280586 8.883287 8.850661 8.888980 9.228017 20 C 7.320902 5.299318 5.225561 4.916103 5.463685 21 C 8.295172 6.323279 6.462108 6.129652 6.763748 22 C 9.166424 7.399297 7.522802 7.323881 7.871964 23 C 9.169159 7.597751 7.555083 7.514610 7.902885 24 C 8.297744 6.772574 6.532897 6.569573 6.831094 25 C 7.331486 5.582445 5.284262 5.209783 5.523495 26 C 3.187094 2.502823 1.520208 2.534756 3.001398 27 C 3.557432 3.558753 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494175 5.048797 4.347016 5.135729 5.138185 30 C 4.200639 4.366722 3.844402 4.425719 4.666269 31 C 3.551994 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595792 7.552557 33 H 1.080664 2.847614 3.526463 4.801395 5.821322 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685926 5.840133 4.953269 5.697664 37 H 8.534674 6.468518 6.753657 6.299215 7.052493 38 H 9.997848 8.253958 8.482718 8.257845 8.857757 39 H 8.554441 7.242214 6.880401 7.045089 7.164563 40 H 6.798005 5.117189 4.578750 4.582199 4.735995 41 H 3.863592 3.802571 2.722949 3.875166 3.838185 42 H 5.318183 6.093942 5.431337 6.189490 6.109523 43 H 4.864060 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309904 1.091116 2.181705 2.753188 4.188167 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713090 32 H 6.758573 7.926631 7.031025 8.800496 7.105359 33 H 5.676881 7.564081 7.156316 11.192967 8.008634 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765700 8.639046 13.542101 9.826071 44 H 3.359328 5.080107 4.953210 9.799767 6.063426 45 H 2.559075 3.872505 3.486170 8.044685 4.415593 46 H 2.756284 4.797773 4.168815 8.517943 5.050221 47 H 2.702939 4.532678 4.420992 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849428 6.649566 27 C 8.626984 9.520591 9.268618 8.057426 6.989170 28 C 10.013281 10.904895 10.627496 9.395518 8.354356 29 C 10.780200 11.772950 11.622260 10.444064 9.319511 30 C 10.267455 11.363565 11.376868 10.291347 9.073673 31 C 8.911887 10.034646 10.110764 9.076605 7.823992 32 H 7.864983 8.296980 8.020535 7.270418 6.782714 33 H 9.012670 9.970493 10.030232 9.139674 8.091018 34 H 5.029854 5.920565 5.767982 4.661208 3.470835 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305643 6.341110 42 H 11.858767 12.839056 12.658863 11.460857 10.359858 43 H 11.003296 12.152286 12.248397 11.207929 9.956685 44 H 7.008990 8.164320 8.484995 7.726777 6.498041 45 H 5.334339 6.431880 6.740047 6.042486 4.861835 46 H 6.414723 7.393657 7.255675 6.089225 4.861901 47 H 6.811125 7.960444 8.092356 7.110082 5.798262 48 H 7.818085 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412386 6.187784 6.973122 7.047624 33 H 3.029312 3.508544 3.876004 3.858793 3.417014 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271816 8.289979 9.586967 10.019021 9.199553 37 H 8.272359 9.073401 10.446783 11.099622 10.461918 38 H 9.975275 10.539630 11.924922 12.764256 12.310576 39 H 8.075304 8.096906 9.379071 10.520100 10.510211 40 H 5.840333 6.067446 7.410479 8.422188 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907891 4.960292 4.030880 45 H 3.453172 4.465109 5.683952 6.108610 5.413790 46 H 3.330039 3.685502 4.786102 5.491260 5.257750 47 H 4.009215 4.748964 5.679626 6.002485 5.433570 48 H 2.665095 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985360 4.936087 0.000000 35 H 2.822180 7.099968 4.713904 3.478381 0.000000 36 H 7.829333 8.731708 8.488280 5.171523 5.219350 37 H 9.082463 8.325360 9.186799 5.558734 6.815427 38 H 10.966868 9.045861 10.806709 6.942824 8.936762 39 H 9.374327 7.323547 9.420935 4.961555 8.060678 40 H 7.073801 6.435461 7.515643 2.703088 5.604246 41 H 3.371247 5.057704 4.093745 3.176215 4.531420 42 H 3.392062 7.730249 4.620846 6.934219 6.071495 43 H 2.137771 7.852083 3.940469 6.552809 4.572806 44 H 2.797308 5.163313 2.684337 3.641834 2.564977 45 H 4.096397 4.613535 3.793063 2.552805 3.055607 46 H 4.260120 7.310132 6.158557 2.615638 3.063795 47 H 4.433353 8.529832 6.745893 3.862467 2.517341 48 H 3.079646 7.765021 5.621514 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732031 9.991636 7.243306 5.377521 42 H 11.087154 12.184146 13.834845 11.494661 9.442911 43 H 9.714901 11.114556 13.068592 11.478567 9.188270 44 H 5.966020 7.011583 8.965281 8.253402 6.074687 45 H 4.771267 5.428263 7.243932 6.627377 4.575194 46 H 5.814010 6.860877 8.424755 6.308681 3.967765 47 H 5.432702 7.011864 8.900495 7.515369 5.117014 48 H 6.732084 8.111646 9.907445 8.018068 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956904 4.509782 0.000000 45 H 4.539672 7.164237 6.067644 1.773169 0.000000 46 H 3.523850 6.455177 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844901 48 H 3.563079 5.188442 4.586214 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677675637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133612546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000249 -0.000002991 -0.000001861 2 9 -0.000000445 -0.000001593 -0.000000893 3 9 0.000002139 0.000002618 0.000001278 4 8 0.000000657 0.000000681 0.000000442 5 7 -0.000001951 0.000000506 0.000000691 6 7 -0.000002342 0.000001693 0.000001445 7 7 -0.000002658 0.000002019 0.000001682 8 7 0.000000391 -0.000000828 -0.000000713 9 7 0.000000164 0.000001946 0.000001261 10 6 -0.000002739 0.000002233 0.000002016 11 6 -0.000002547 0.000001331 0.000001403 12 6 -0.000001365 -0.000000391 -0.000000060 13 6 0.000000030 -0.000000161 -0.000000145 14 6 0.000000775 -0.000001274 -0.000000978 15 6 0.000002286 -0.000001149 -0.000001151 16 6 0.000000487 -0.000001683 -0.000001061 17 6 -0.000000379 -0.000002562 -0.000001565 18 6 0.000000034 -0.000001388 -0.000000893 19 6 -0.000000130 0.000001533 0.000000679 20 6 0.000000020 -0.000000670 -0.000000484 21 6 -0.000000679 -0.000001098 -0.000000471 22 6 -0.000000561 -0.000000449 -0.000000177 23 6 0.000000188 0.000000640 0.000000479 24 6 0.000000784 0.000001097 0.000000722 25 6 0.000000826 0.000000401 0.000000132 26 6 0.000000463 0.000000160 0.000000000 27 6 0.000001172 0.000001258 0.000000609 28 6 0.000001446 0.000001592 0.000000755 29 6 0.000001138 0.000000869 0.000000324 30 6 0.000000438 -0.000000212 -0.000000199 31 6 0.000000130 -0.000000561 -0.000000344 32 1 -0.000002987 0.000003057 0.000002481 33 1 -0.000002297 0.000000724 0.000000837 34 1 0.000000562 0.000000469 0.000000176 35 1 0.000000358 -0.000001976 -0.000001328 36 1 -0.000000724 -0.000003146 -0.000001872 37 1 -0.000001319 -0.000001906 -0.000000963 38 1 -0.000001261 -0.000000691 -0.000000243 39 1 0.000001355 0.000001963 0.000000968 40 1 0.000001338 0.000000719 0.000000204 41 1 0.000001451 0.000001851 0.000000900 42 1 0.000001365 0.000001147 0.000000478 43 1 0.000000157 -0.000000811 -0.000000547 44 1 -0.000001852 -0.000001002 -0.000000326 45 1 -0.000001697 -0.000000643 -0.000000128 46 1 0.000002708 -0.000000429 -0.000000761 47 1 0.000002727 -0.000001929 -0.000001720 48 1 0.000002596 -0.000000963 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001348 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 0.000000047 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= 2.82D-11 DEPred=-1.28D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00279 0.00318 0.00434 0.00756 Eigenvalues --- 0.00863 0.00956 0.01434 0.01563 0.01653 Eigenvalues --- 0.01808 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02156 0.02170 0.02180 0.02188 Eigenvalues --- 0.02197 0.02205 0.02216 0.02219 0.02228 Eigenvalues --- 0.02233 0.02241 0.02245 0.02290 0.02445 Eigenvalues --- 0.02480 0.02524 0.03121 0.03330 0.04673 Eigenvalues --- 0.04778 0.04887 0.05239 0.05491 0.05557 Eigenvalues --- 0.05636 0.06026 0.06171 0.06745 0.07240 Eigenvalues --- 0.07336 0.08462 0.08497 0.09371 0.12665 Eigenvalues --- 0.15126 0.15700 0.15793 0.15921 0.15982 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16017 0.16094 0.16201 0.16856 0.18490 Eigenvalues --- 0.19303 0.20470 0.21264 0.22022 0.22150 Eigenvalues --- 0.22615 0.22949 0.23381 0.23617 0.23967 Eigenvalues --- 0.24218 0.24723 0.24970 0.24974 0.24999 Eigenvalues --- 0.25187 0.25550 0.25813 0.25930 0.26909 Eigenvalues --- 0.27584 0.28490 0.29617 0.30147 0.30483 Eigenvalues --- 0.31743 0.33406 0.34404 0.34458 0.34555 Eigenvalues --- 0.34598 0.34754 0.34896 0.34966 0.35295 Eigenvalues --- 0.35360 0.35391 0.35431 0.35440 0.35461 Eigenvalues --- 0.35666 0.35911 0.35947 0.36521 0.37089 Eigenvalues --- 0.40440 0.41363 0.42139 0.42290 0.42436 Eigenvalues --- 0.42875 0.43788 0.45372 0.46295 0.46487 Eigenvalues --- 0.46736 0.47016 0.47153 0.47350 0.47610 Eigenvalues --- 0.47843 0.48285 0.49612 0.50943 0.52380 Eigenvalues --- 0.52536 0.54176 0.54553 0.56035 0.59494 Eigenvalues --- 0.64128 0.67381 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.77037890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10337335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 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1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 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0.00000 -3.13811 D30 0.94436 -0.00000 0.00000 -0.00002 -0.00002 0.94434 D31 3.06666 -0.00000 0.00000 -0.00002 -0.00002 3.06664 D32 -1.10344 -0.00000 0.00000 -0.00002 -0.00002 -1.10345 D33 3.06524 0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09565 0.00000 0.00000 -0.00001 -0.00001 -1.09566 D35 1.01745 -0.00000 0.00000 -0.00001 -0.00001 1.01743 D36 -1.11973 -0.00000 0.00000 -0.00001 -0.00001 -1.11975 D37 1.00256 -0.00000 0.00000 -0.00001 -0.00001 1.00255 D38 3.11566 -0.00000 0.00000 -0.00001 -0.00001 3.11564 D39 -1.04042 -0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03263 0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13122 D47 -1.06504 0.00000 0.00000 -0.00000 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-0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.714142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984240 6.706257 2 9 0 -2.014385 10.796732 2.824224 3 9 0 2.463610 9.476450 0.054173 4 8 0 1.049203 8.394203 4.507263 5 7 0 1.083077 11.159935 5.095578 6 7 0 2.108597 10.875451 5.924778 7 7 0 2.701097 12.489766 4.454114 8 7 0 -0.529423 7.361511 6.476581 9 7 0 3.815010 4.264376 11.912646 10 6 0 3.051126 11.699758 5.501958 11 6 0 1.454312 12.114799 4.224514 12 6 0 -0.144476 10.404094 5.144574 13 6 0 -0.084112 9.167660 4.204789 14 6 0 -1.387661 8.321997 4.372564 15 6 0 -1.376617 7.099733 3.447345 16 6 0 -1.519676 7.874215 5.800050 17 6 0 -2.201423 7.296688 8.061917 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016117 4.736581 11.211096 20 6 0 0.111776 6.450669 8.664172 21 6 0 -0.089869 6.417320 10.052408 22 6 0 0.857263 5.852895 10.892008 23 6 0 2.034557 5.316124 10.349398 24 6 0 2.251906 5.351172 8.964624 25 6 0 1.295196 5.914904 8.134212 26 6 0 0.062795 9.644543 2.768810 27 6 0 1.203575 9.323556 2.033310 28 6 0 1.350465 9.800561 0.738695 29 6 0 0.394049 10.599753 0.128390 30 6 0 -0.749463 10.926332 0.851611 31 6 0 -0.894101 10.448242 2.145015 32 1 0 4.024326 11.735859 5.972680 33 1 0 0.793173 12.501533 3.462171 34 1 0 0.850099 7.942050 5.352277 35 1 0 -2.242519 8.956710 4.125369 36 1 0 -2.739556 7.104364 8.979582 37 1 0 -0.985717 6.851843 10.484627 38 1 0 0.697465 5.832434 11.965089 39 1 0 3.163904 4.934832 8.549116 40 1 0 1.454633 5.937185 7.061531 41 1 0 1.972555 8.706191 2.480947 42 1 0 0.543239 10.955744 -0.885262 43 1 0 -1.529958 11.547882 0.425554 44 1 0 -0.974885 11.057123 4.874051 45 1 0 -0.276506 10.078925 6.177708 46 1 0 -0.498341 6.482909 3.651040 47 1 0 -2.273702 6.494711 3.601350 48 1 0 -1.346473 7.412730 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241502 4.796021 0.000000 5 N 5.414218 3.858139 5.491426 2.827814 0.000000 6 N 5.917868 5.159323 6.045432 3.047663 1.349146 7 N 7.604119 5.268650 5.338160 4.416470 2.190414 8 N 2.553794 5.229299 7.394494 2.727036 4.351477 9 N 9.344855 12.619546 13.023648 8.918792 10.073957 10 C 7.198372 5.800441 5.913260 3.990464 2.080810 11 C 6.559040 3.966103 5.036995 3.753251 1.344743 12 C 4.052485 3.005786 5.794378 2.422952 1.442423 13 C 4.016684 2.878505 4.879944 1.405037 2.474873 14 C 2.853981 2.985708 5.900301 2.441653 3.831604 15 C 3.744796 3.803002 5.648871 2.946809 5.025137 16 C 1.735293 4.200164 7.172784 2.922469 4.250478 17 C 1.714943 6.302279 9.520392 4.940311 5.874673 18 C 2.541743 6.310382 8.754561 4.026058 5.293259 19 C 8.184123 11.505260 12.134602 7.885957 9.077206 20 C 3.979970 7.583787 9.424360 4.683587 5.987944 21 C 4.700468 8.667737 10.763050 5.996181 6.959768 22 C 6.075079 9.888227 11.539895 6.874595 7.862205 23 C 6.759611 10.151809 11.112338 6.676528 7.915685 24 C 6.290316 9.249858 9.821348 5.529430 7.076539 25 C 4.973017 7.936091 8.907123 4.400249 6.065364 26 C 5.254807 2.375982 3.627867 2.357662 2.958249 27 C 6.423555 3.626439 2.351181 2.647257 3.572714 28 C 7.602490 4.082158 1.346369 4.033696 4.571851 29 C 7.848438 3.620342 2.355929 4.946535 5.045940 30 C 6.926563 2.346919 3.614125 4.796944 4.628610 31 C 5.593919 1.355657 4.073110 3.684525 3.622370 32 H 7.993129 6.874647 6.524530 4.708021 3.122810 33 H 6.729319 3.345999 4.853446 4.245931 2.133530 34 H 4.077173 4.769228 5.746974 0.978843 3.236504 35 H 2.858950 2.265106 6.244391 3.361204 4.105495 36 H 2.451055 7.214422 10.600126 6.001668 6.793060 37 H 4.426901 8.677677 11.295167 6.499896 7.202875 38 H 6.776669 10.749595 12.580463 7.893386 8.701790 39 H 7.115668 9.692829 9.658197 5.725014 7.416783 40 H 4.911205 7.321478 7.915017 3.567295 5.592865 41 H 6.561676 4.514852 2.593004 2.248527 3.694363 42 H 8.887258 4.508549 2.599744 5.991395 6.008624 43 H 7.368478 2.559788 4.514127 5.766985 5.365406 44 H 4.108807 2.313040 6.128051 3.364909 2.072403 45 H 3.472716 3.844649 6.735644 2.717752 2.046474 46 H 4.221840 4.646621 5.538222 2.604046 5.144137 47 H 3.518533 4.379332 6.626867 3.933249 5.938434 48 H 4.646052 3.475221 4.927541 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428477 6.389493 0.000000 9 N 9.081450 11.159191 7.616898 0.000000 10 C 1.321597 1.358164 5.708818 9.847099 0.000000 11 C 2.203400 1.322040 5.621456 11.238747 2.086609 12 C 2.430480 3.595003 3.343612 9.958939 3.466748 13 C 3.268468 4.342342 2.936242 9.932593 4.233661 14 C 4.599274 5.839083 2.466981 10.019228 5.691013 15 C 5.704422 6.833285 3.156349 10.327321 6.707203 16 C 4.710344 6.397638 1.304286 8.879958 5.967903 17 C 5.995930 8.001187 2.305011 7.760186 7.316398 18 C 5.206632 7.320429 1.376170 6.856126 6.510819 19 C 8.151961 10.289213 6.471224 1.163349 9.004516 20 C 5.574071 7.803836 2.454857 5.389471 6.796492 21 C 6.461077 8.718084 3.724412 4.831535 7.646999 22 C 7.173931 9.428375 4.867732 3.509040 8.249332 23 C 7.105551 9.309123 5.075067 2.592283 8.079720 24 C 6.307048 8.456122 4.238822 3.509310 7.275531 25 C 5.490924 7.664756 2.858259 4.832212 6.593678 26 C 3.957344 4.230387 4.394374 11.253224 4.541380 27 C 4.286136 4.257669 5.157088 11.402464 4.592526 28 C 5.350291 4.781252 6.512011 12.711432 5.402580 29 C 6.050933 5.254189 7.185996 13.809731 6.094694 30 C 5.823068 5.227687 6.663082 13.695349 6.055443 31 C 4.846165 4.735526 5.331357 12.482890 5.329182 32 H 2.100622 2.150664 6.334466 9.547255 1.081666 33 H 3.230931 2.150410 6.103749 12.181658 3.146732 34 H 3.242902 4.991453 1.871942 8.084208 4.357441 35 H 5.084451 6.085219 3.317764 10.924895 6.118985 36 H 6.859848 8.892868 3.349004 7.722094 8.169670 37 H 6.823226 9.041341 4.066005 5.637482 8.038990 38 H 7.994290 10.234713 5.828126 3.490078 9.040867 39 H 6.579648 8.605827 4.881068 3.490957 7.420385 40 H 5.109437 7.161606 2.511443 5.648274 6.179668 41 H 4.072366 4.328926 4.902361 10.586846 4.387626 42 H 6.988092 5.959740 8.262315 14.807611 6.902147 43 H 6.628175 5.917623 7.425746 14.614083 6.839537 44 H 3.262652 3.967576 4.052665 10.891572 4.125047 45 H 2.527279 4.201076 2.745475 9.134495 3.762561 46 H 5.591103 6.853003 2.959153 9.580241 6.575722 47 H 6.617684 7.836868 3.472867 10.541558 7.684960 48 H 6.029003 6.810042 4.157535 11.270982 6.880180 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324571 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811113 3.913765 2.553548 1.532997 0.000000 16 C 5.413822 2.953153 2.505734 1.501883 2.481029 17 C 7.162699 4.732641 4.781316 3.914690 4.691841 18 C 6.619397 4.331690 4.226576 3.661960 4.345279 19 C 10.280548 8.883284 8.850662 8.888982 9.228024 20 C 7.320884 5.299321 5.225563 4.916105 5.463688 21 C 8.295186 6.323305 6.462125 6.129657 6.763747 22 C 9.166428 7.399317 7.522816 7.323886 7.871965 23 C 9.169126 7.597751 7.555085 7.514612 7.902892 24 C 8.297678 6.772551 6.532885 6.569572 6.831106 25 C 7.331423 5.582421 5.284248 5.209781 5.523507 26 C 3.187093 2.502825 1.520208 2.534754 3.001395 27 C 3.557426 3.558758 2.529379 3.631767 3.688126 28 C 4.185382 4.691574 3.804258 4.784192 4.697684 29 C 4.494191 5.048800 4.347016 5.135725 5.138176 30 C 4.200661 4.366723 3.844401 4.425717 4.666264 31 C 3.552010 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454017 5.157552 6.595789 7.552560 33 H 1.080664 2.847616 3.526446 4.801393 5.821310 34 H 4.364489 2.663453 1.921354 2.472200 3.049021 35 H 4.863118 2.745083 2.170145 1.093045 2.158209 36 H 8.081068 5.685943 5.840139 4.953268 5.697655 37 H 8.534721 6.468565 6.753685 6.299224 7.052488 38 H 9.997871 8.253991 8.482739 8.257852 8.857755 39 H 8.554345 7.242176 6.880379 7.045085 7.164579 40 H 6.797910 5.117142 4.578720 4.582194 4.736014 41 H 3.863575 3.802578 2.722950 3.875161 3.838174 42 H 5.318202 6.093946 5.431337 6.189485 6.109513 43 H 4.864089 5.049451 4.694523 5.099556 5.379662 44 H 2.727925 1.090509 2.193505 2.811190 4.225850 45 H 3.309906 1.091116 2.181704 2.753182 4.188163 46 H 5.988315 4.210885 2.772383 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233592 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032161 2.500746 3.716798 1.403201 22 C 5.971902 4.410160 3.771769 2.451249 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942879 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717153 1.402991 26 C 3.850544 6.217402 5.715614 10.202078 6.705112 27 C 4.868779 7.214312 6.515927 10.419088 7.308477 28 C 6.129097 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977057 8.523976 12.809309 9.494954 30 C 5.864785 8.201891 7.933825 12.641659 9.044855 31 C 4.514005 6.830162 6.574581 11.406433 7.713092 32 H 6.758554 7.926606 7.030988 8.800419 7.105308 33 H 5.676885 7.564104 7.156317 11.192935 8.008625 34 H 2.412662 4.131637 3.108427 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611643 2.942261 37 H 4.824481 2.746880 2.727971 4.584404 2.163212 38 H 6.862382 5.077631 4.648244 2.673116 3.409002 39 H 6.175213 5.882385 4.631250 2.673440 3.409762 40 H 3.766952 4.026880 2.681383 4.593319 2.152995 41 H 4.889203 7.110275 6.236284 9.646882 6.839748 42 H 7.644922 10.048575 9.603941 13.824434 10.567570 43 H 6.510080 8.765703 8.639048 13.542102 9.826072 44 H 3.359341 5.080133 4.953227 9.799770 6.063437 45 H 2.559071 3.872517 3.486176 8.044687 4.415598 46 H 2.756284 4.797766 4.168815 8.517953 5.050225 47 H 2.702936 4.532665 4.420988 9.432997 5.596840 48 H 3.435155 5.726840 5.396893 10.189287 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968003 8.999673 8.949210 7.849417 6.649553 27 C 8.627001 9.520606 9.268622 8.057415 6.989156 28 C 10.013298 10.904911 10.627500 9.395508 8.354344 29 C 10.780216 11.772965 11.622263 10.444054 9.319499 30 C 10.267470 11.363578 11.376869 10.291337 9.073661 31 C 8.911902 10.034659 10.110765 9.076594 7.823980 32 H 7.864962 8.296948 8.020464 7.270311 6.782616 33 H 9.012693 9.970505 10.030206 9.139615 8.090963 34 H 5.029868 5.920577 5.767984 4.661197 3.470820 35 H 6.797955 8.064101 8.383661 7.524503 6.151328 36 H 2.940039 4.261532 5.278859 5.290426 4.290535 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395894 2.144952 1.084694 41 H 8.174322 8.951599 8.567900 7.305632 6.341096 42 H 11.858783 12.839072 12.658867 11.460847 10.359846 43 H 11.003311 12.152299 12.248398 11.207918 9.956673 44 H 7.009024 8.164347 8.485001 7.726762 6.498026 45 H 5.334369 6.431904 6.740050 6.042468 4.861813 46 H 6.414723 7.393659 7.255684 6.089241 4.861917 47 H 6.811114 7.960437 8.092361 7.110100 5.798280 48 H 7.818086 8.910455 8.888925 7.764459 6.488297 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507460 5.412437 6.187852 6.973190 7.047676 33 H 3.029290 3.508505 3.875971 3.858777 3.417017 34 H 3.192590 3.612346 4.998957 5.878806 5.632099 35 H 2.761855 4.048067 5.009110 5.062304 4.101966 36 H 7.271820 8.289981 9.586969 10.019023 9.199556 37 H 8.272386 9.073429 10.446811 11.099649 10.461944 38 H 9.975296 10.539654 11.924947 12.764279 12.310597 39 H 8.075282 8.096883 9.379049 10.520078 10.510190 40 H 5.840305 6.067416 7.410450 8.422162 8.265151 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907889 4.960289 4.030874 45 H 3.453172 4.465115 5.683959 6.108613 5.413788 46 H 3.330035 3.685491 4.786089 5.491250 5.257745 47 H 4.009212 4.748955 5.679615 6.002475 5.433566 48 H 2.665092 3.207614 3.966940 4.283544 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363954 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985339 4.936054 0.000000 35 H 2.822180 7.099969 4.713918 3.478380 0.000000 36 H 7.829338 8.731684 8.488311 5.171526 5.219350 37 H 9.082489 8.325371 9.186856 5.558757 6.815436 38 H 10.966888 9.045849 10.806741 6.942842 8.936767 39 H 9.374306 7.323408 9.420846 4.961535 8.060673 40 H 7.073776 6.435335 7.515556 2.703052 5.604240 41 H 3.371247 5.057752 4.093698 3.176217 4.531416 42 H 3.392061 7.730324 4.620833 6.934220 6.071491 43 H 2.137772 7.852134 3.940486 6.552809 4.572805 44 H 2.797303 5.163311 2.684354 3.641834 2.564986 45 H 4.096393 4.613526 3.793070 2.552805 3.055596 46 H 4.260118 7.310130 6.158532 2.615643 3.063795 47 H 4.433352 8.529829 6.745888 3.862469 2.517341 48 H 3.079645 7.765037 5.621500 3.717315 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304206 4.963918 4.307886 0.000000 40 H 4.757357 4.302266 4.962778 2.477747 0.000000 41 H 8.185481 8.732059 9.991661 7.243282 5.377489 42 H 11.087155 12.184173 13.834869 11.494640 9.442885 43 H 9.714905 11.114582 13.068612 11.478546 9.188247 44 H 5.966050 7.011637 8.965319 8.253370 6.074651 45 H 4.771281 5.428313 7.243969 6.627344 4.575149 46 H 5.814001 6.860871 8.424754 6.308702 3.967791 47 H 5.432686 7.011843 8.900482 7.515395 5.117046 48 H 6.732075 8.111644 9.907445 8.018083 5.634639 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956900 4.509776 0.000000 45 H 4.539682 7.164240 6.067640 1.773169 0.000000 46 H 3.523837 6.455166 6.092778 4.758812 4.400522 47 H 4.916975 6.925724 6.014430 4.911445 4.844894 48 H 3.563069 5.188430 4.586211 4.420228 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676170449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132107809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000026 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000190 -0.000003066 -0.000001846 2 9 -0.000000421 -0.000001615 -0.000001037 3 9 0.000002270 0.000002616 0.000001195 4 8 0.000000657 0.000000816 0.000000044 5 7 -0.000002324 0.000001179 0.000000755 6 7 -0.000001832 0.000001229 0.000001267 7 7 -0.000002956 0.000002258 0.000001934 8 7 0.000000236 -0.000000831 -0.000000671 9 7 0.000000019 0.000002029 0.000001132 10 6 -0.000002704 0.000002226 0.000002074 11 6 -0.000002321 0.000000883 0.000001115 12 6 -0.000001548 -0.000000646 -0.000000042 13 6 0.000000257 0.000000021 -0.000000230 14 6 0.000000733 -0.000001361 -0.000000863 15 6 0.000002321 -0.000000972 -0.000000966 16 6 0.000000403 -0.000001764 -0.000001205 17 6 -0.000000492 -0.000002441 -0.000001702 18 6 0.000000104 -0.000001477 -0.000000744 19 6 0.000000418 0.000001224 0.000001119 20 6 0.000000043 -0.000000669 -0.000000313 21 6 -0.000000768 -0.000000994 -0.000000780 22 6 -0.000000521 -0.000000431 -0.000000159 23 6 -0.000000177 0.000000803 0.000000490 24 6 0.000000754 0.000001099 0.000000416 25 6 0.000000738 0.000000400 0.000000120 26 6 0.000000489 0.000000180 0.000000120 27 6 0.000001332 0.000001246 0.000000491 28 6 0.000001153 0.000001610 0.000001042 29 6 0.000001208 0.000000882 0.000000253 30 6 0.000000581 -0.000000252 -0.000000259 31 6 -0.000000074 -0.000000472 -0.000000256 32 1 -0.000002997 0.000003095 0.000002457 33 1 -0.000002283 0.000000711 0.000000904 34 1 0.000000607 0.000000290 0.000000426 35 1 0.000000321 -0.000001953 -0.000001334 36 1 -0.000000601 -0.000003157 -0.000001850 37 1 -0.000001282 -0.000001860 -0.000000967 38 1 -0.000001216 -0.000000672 -0.000000193 39 1 0.000001382 0.000001892 0.000001002 40 1 0.000001302 0.000000697 0.000000196 41 1 0.000001446 0.000001841 0.000000922 42 1 0.000001342 0.000001145 0.000000526 43 1 0.000000129 -0.000000815 -0.000000543 44 1 -0.000001848 -0.000000998 -0.000000415 45 1 -0.000001703 -0.000000528 -0.000000000 46 1 0.000002708 -0.000000443 -0.000000774 47 1 0.000002702 -0.000001990 -0.000001749 48 1 0.000002600 -0.000000963 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000075 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= -1.96D-11 DEPred=-1.71D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00295 0.00333 0.00458 0.00666 Eigenvalues --- 0.00874 0.00964 0.01473 0.01552 0.01652 Eigenvalues --- 0.01808 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02155 0.02170 0.02179 0.02188 Eigenvalues --- 0.02196 0.02205 0.02216 0.02221 0.02230 Eigenvalues --- 0.02233 0.02240 0.02247 0.02289 0.02436 Eigenvalues --- 0.02485 0.02535 0.03146 0.03343 0.04678 Eigenvalues --- 0.04781 0.04900 0.05233 0.05471 0.05546 Eigenvalues --- 0.05636 0.06018 0.06187 0.06714 0.07240 Eigenvalues --- 0.07269 0.08443 0.08500 0.09365 0.12611 Eigenvalues --- 0.14759 0.15713 0.15761 0.15915 0.15981 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16016 0.16094 0.16183 0.16812 0.18466 Eigenvalues --- 0.19194 0.20506 0.21220 0.22016 0.22134 Eigenvalues --- 0.22618 0.22957 0.23376 0.23617 0.23957 Eigenvalues --- 0.24243 0.24724 0.24964 0.24984 0.24991 Eigenvalues --- 0.25174 0.25529 0.25814 0.25959 0.26983 Eigenvalues --- 0.27661 0.28440 0.29616 0.30151 0.30468 Eigenvalues --- 0.31708 0.33423 0.34392 0.34454 0.34542 Eigenvalues --- 0.34598 0.34758 0.34891 0.34956 0.35293 Eigenvalues --- 0.35359 0.35390 0.35423 0.35433 0.35460 Eigenvalues --- 0.35665 0.35913 0.35944 0.36532 0.37080 Eigenvalues --- 0.40626 0.41348 0.42035 0.42303 0.42326 Eigenvalues --- 0.42890 0.43741 0.45372 0.46159 0.46418 Eigenvalues --- 0.46690 0.46936 0.47132 0.47290 0.47586 Eigenvalues --- 0.47844 0.48182 0.49564 0.50809 0.52299 Eigenvalues --- 0.52573 0.54176 0.54555 0.56035 0.59431 Eigenvalues --- 0.63907 0.67353 1.25900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.78511002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36181790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 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-0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55462 0.00000 0.00000 0.00003 0.00003 -1.55460 D15 2.58911 0.00000 0.00000 0.00003 0.00003 2.58914 D16 0.54021 0.00000 0.00000 0.00003 0.00003 0.54024 D17 1.47952 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65994 0.00000 0.00000 0.00003 0.00003 -0.65991 D19 -2.70884 0.00000 0.00000 0.00003 0.00003 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.00000 3.14000 D85 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000035 0.000004 NO Predicted change in Energy=-2.769950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463641 9.476477 0.054196 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083064 11.159943 5.095572 6 7 0 2.108607 10.875454 5.924741 7 7 0 2.701050 12.489810 4.454099 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815001 4.264351 11.912642 10 6 0 3.051114 11.699784 5.501918 11 6 0 1.454265 12.114830 4.224519 12 6 0 -0.144479 10.404085 5.144578 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387658 8.321987 4.372563 15 6 0 -1.376607 7.099723 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016109 4.736561 11.211093 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089846 6.417362 10.052414 22 6 0 0.857284 5.852932 10.892013 23 6 0 2.034550 5.316108 10.349396 24 6 0 2.251876 5.351110 8.964617 25 6 0 1.295169 5.914848 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350487 9.800576 0.738711 29 6 0 0.394070 10.599764 0.128402 30 6 0 -0.749449 10.926332 0.851615 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024325 11.735889 5.972618 33 1 0 0.793103 12.501571 3.462200 34 1 0 0.850101 7.942039 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739548 7.104386 8.979592 37 1 0 -0.985673 6.851927 10.484635 38 1 0 0.697505 5.832508 11.965097 39 1 0 3.163853 4.934729 8.549106 40 1 0 1.454586 5.937095 7.061521 41 1 0 1.972571 8.706204 2.480963 42 1 0 0.543265 10.955760 -0.885247 43 1 0 -1.529946 11.547877 0.425555 44 1 0 -0.974898 11.057105 4.874059 45 1 0 -0.276499 10.078916 6.177714 46 1 0 -0.498332 6.482900 3.651044 47 1 0 -2.273693 6.494700 3.601345 48 1 0 -1.346458 7.412720 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796019 0.000000 5 N 5.414206 3.858131 5.491403 2.827826 0.000000 6 N 5.917875 5.159314 6.045368 3.047655 1.349146 7 N 7.604105 5.268626 5.338134 4.416499 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351492 9 N 9.344854 12.619548 13.023639 8.918790 10.073982 10 C 7.198374 5.800423 5.913196 3.990473 2.080810 11 C 6.559017 3.966083 5.036997 3.753284 1.344743 12 C 4.052468 3.005791 5.794370 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441652 3.831606 15 C 3.744807 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200163 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874666 18 C 2.541743 6.310379 8.754561 4.026055 5.293265 19 C 8.184122 11.505262 12.134594 7.885956 9.077230 20 C 3.979970 7.583786 9.424358 4.683584 5.987956 21 C 4.700469 8.667722 10.763031 5.996162 6.959746 22 C 6.075080 9.888215 11.539876 6.874579 7.862192 23 C 6.759610 10.151810 11.112332 6.676526 7.915706 24 C 6.290313 9.249872 9.821360 5.529445 7.076594 25 C 4.973014 7.936105 8.907137 4.400268 6.065419 26 C 5.254803 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647255 3.572698 28 C 7.602491 4.082157 1.346369 4.033694 4.571830 29 C 7.848439 3.620342 2.355929 4.946533 5.045918 30 C 6.926561 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993139 6.874627 6.524445 4.708024 3.122810 33 H 6.729284 3.345975 4.853491 4.245972 2.133529 34 H 4.077171 4.769231 5.746972 0.978843 3.236522 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600126 6.001663 6.793049 37 H 4.426903 8.677649 11.295135 6.499865 7.202823 38 H 6.776671 10.749576 12.580434 7.893363 8.701758 39 H 7.115664 9.692852 9.658222 5.725042 7.416863 40 H 4.911199 7.321504 7.915050 3.567337 5.592953 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887260 4.508548 2.599744 5.991393 6.008599 43 H 7.368474 2.559787 4.514126 5.766984 5.365386 44 H 4.108776 2.313047 6.128050 3.364909 2.072401 45 H 3.472706 3.844661 6.735634 2.717750 2.046475 46 H 4.221849 4.646620 5.538240 2.604044 5.144142 47 H 3.518551 4.379327 6.626884 3.933247 5.938435 48 H 4.646062 3.475218 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081488 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847161 0.000000 11 C 2.203400 1.322039 5.621474 11.238787 2.086609 12 C 2.430482 3.595003 3.343613 9.958941 3.466749 13 C 3.268458 4.342349 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156344 10.327313 6.707201 16 C 4.710357 6.397647 1.304286 8.879956 5.967917 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206654 7.320447 1.376170 6.856125 6.510845 19 C 8.151999 10.289271 6.471223 1.163349 9.004576 20 C 5.574100 7.803867 2.454857 5.389471 6.796531 21 C 6.461073 8.718076 3.724407 4.831536 7.647001 22 C 7.173934 9.428380 4.867728 3.509041 8.249345 23 C 7.105588 9.309175 5.075066 2.592284 8.079775 24 C 6.307119 8.456215 4.238823 3.509309 7.275626 25 C 5.490995 7.664842 2.858262 4.832211 6.593767 26 C 3.957314 4.230377 4.394375 11.253221 4.541353 27 C 4.286088 4.257657 5.157090 11.402458 4.592484 28 C 5.350235 4.781224 6.512012 12.711426 5.402523 29 C 6.050883 5.254149 7.185998 13.809726 6.094637 30 C 5.823031 5.227648 6.663083 13.695346 6.055397 31 C 4.846139 4.735500 5.331357 12.482889 5.329150 32 H 2.100622 2.150663 6.334501 9.547334 1.081666 33 H 3.230931 2.150410 6.103762 12.181692 3.146732 34 H 3.242911 4.991489 1.871943 8.084205 4.357465 35 H 5.084452 6.085211 3.317764 10.924894 6.118982 36 H 6.859860 8.892861 3.349003 7.722091 8.169680 37 H 6.823193 9.041294 4.065997 5.637484 8.038957 38 H 7.994274 10.234693 5.828121 3.490079 9.040857 39 H 6.579745 8.605958 4.881072 3.490956 7.420514 40 H 5.109540 7.161731 2.511449 5.648274 6.179794 41 H 4.072316 4.328928 4.902363 10.586839 4.387590 42 H 6.988039 5.959695 8.262316 14.807605 6.902083 43 H 6.628143 5.917578 7.425747 14.614082 6.839492 44 H 3.262657 3.967568 4.052657 10.891569 4.125047 45 H 2.527291 4.201077 2.745479 9.134492 3.762569 46 H 5.591096 6.853022 2.959147 9.580229 6.575726 47 H 6.617683 7.836874 3.472864 10.541551 7.684962 48 H 6.028986 6.810041 4.157530 11.270972 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619403 4.331682 4.226572 3.661959 4.345280 19 C 10.280586 8.883286 8.850660 8.888979 9.228016 20 C 7.320901 5.299316 5.225560 4.916103 5.463685 21 C 8.295166 6.323274 6.462106 6.129651 6.763749 22 C 9.166419 7.399293 7.522800 7.323881 7.871965 23 C 9.169159 7.597750 7.555083 7.514610 7.902885 24 C 8.297749 6.772576 6.532899 6.569573 6.831093 25 C 7.331490 5.582447 5.284264 5.209784 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494176 5.048796 4.347016 5.135730 5.138187 30 C 4.200639 4.366722 3.844402 4.425720 4.666270 31 C 3.551995 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526466 4.801396 5.821325 34 H 4.364521 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697665 37 H 8.534664 6.468511 6.753653 6.299214 7.052494 38 H 9.997840 8.253953 8.482715 8.257844 8.857758 39 H 8.554449 7.242218 6.880404 7.045089 7.164562 40 H 6.798014 5.117195 4.578754 4.582200 4.735993 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093942 5.431337 6.189490 6.109524 43 H 4.864061 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129100 8.515565 7.875227 11.751142 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864786 8.201888 7.933823 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758573 7.926630 7.031023 8.800495 7.105358 33 H 5.676881 7.564078 7.156314 11.192966 8.008633 34 H 2.412662 4.131634 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646876 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567568 43 H 6.510080 8.765700 8.639046 13.542101 9.826071 44 H 3.359327 5.080105 4.953209 9.799766 6.063425 45 H 2.559074 3.872503 3.486168 8.044685 4.415592 46 H 2.756284 4.797773 4.168815 8.517942 5.050221 47 H 2.702939 4.532680 4.420994 9.432992 5.596841 48 H 3.435156 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949208 7.849430 6.649568 27 C 8.626981 9.520588 9.268618 8.057428 6.989171 28 C 10.013279 10.904892 10.627495 9.395519 8.354358 29 C 10.780198 11.772948 11.622259 10.444066 9.319513 30 C 10.267452 11.363563 11.376867 10.291349 9.073675 31 C 8.911885 10.034644 10.110764 9.076606 7.823994 32 H 7.864977 8.296974 8.020534 7.270422 6.782719 33 H 9.012664 9.970489 10.030231 9.139678 8.091022 34 H 5.029851 5.920563 5.767981 4.661209 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567895 7.305644 6.341112 42 H 11.858765 12.839054 12.658863 11.460859 10.359860 43 H 11.003294 12.152284 12.248396 11.207930 9.956686 44 H 7.008986 8.164317 8.484995 7.726779 6.498043 45 H 5.334334 6.431876 6.740047 6.042489 4.861838 46 H 6.414724 7.393658 7.255674 6.089224 4.861900 47 H 6.811127 7.960447 8.092356 7.110082 5.798261 48 H 7.818086 8.910453 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412383 6.187780 6.973119 7.047622 33 H 3.029315 3.508548 3.876009 3.858796 3.417017 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062308 4.101969 36 H 7.271815 8.289979 9.586967 10.019021 9.199553 37 H 8.272355 9.073397 10.446779 11.099618 10.461914 38 H 9.975271 10.539627 11.924919 12.764253 12.310573 39 H 8.075307 8.096909 9.379074 10.520103 10.510214 40 H 5.840337 6.067451 7.410482 8.422192 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030879 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330040 3.685504 4.786104 5.491262 5.257752 47 H 4.009215 4.748965 5.679627 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985360 4.936090 0.000000 35 H 2.822181 7.099968 4.713905 3.478381 0.000000 36 H 7.829333 8.731706 8.488277 5.171522 5.219350 37 H 9.082459 8.325350 9.186790 5.558730 6.815426 38 H 10.966865 9.045852 10.806702 6.942821 8.936761 39 H 9.374329 7.323556 9.420943 4.961558 8.060679 40 H 7.073804 6.435470 7.515652 2.703093 5.604247 41 H 3.371247 5.057700 4.093749 3.176215 4.531420 42 H 3.392062 7.730245 4.620849 6.934219 6.071496 43 H 2.137771 7.852081 3.940470 6.552809 4.572807 44 H 2.797307 5.163313 2.684335 3.641834 2.564977 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260121 7.310131 6.158561 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079647 7.765019 5.621517 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462534 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732027 9.991632 7.243309 5.377526 42 H 11.087154 12.184142 13.834842 11.494664 9.442914 43 H 9.714901 11.114552 13.068589 11.478570 9.188273 44 H 5.966019 7.011576 8.965276 8.253406 6.074692 45 H 4.771264 5.428255 7.243927 6.627382 4.575200 46 H 5.814010 6.860877 8.424756 6.308679 3.967763 47 H 5.432704 7.011867 8.900498 7.515368 5.117011 48 H 6.732085 8.111646 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758806 4.400523 47 H 4.916987 6.925736 6.014433 4.911437 4.844901 48 H 3.563080 5.188443 4.586216 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678189116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134126047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000031 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000249 -0.000003010 -0.000001833 2 9 -0.000000468 -0.000001610 -0.000000879 3 9 0.000002141 0.000002615 0.000001282 4 8 0.000000716 0.000000672 0.000000454 5 7 -0.000002152 0.000000566 0.000000919 6 7 -0.000002289 0.000001503 0.000001343 7 7 -0.000002637 0.000002067 0.000001997 8 7 0.000000430 -0.000000861 -0.000000756 9 7 0.000000120 0.000001957 0.000001228 10 6 -0.000002716 0.000002432 0.000001805 11 6 -0.000002394 0.000001127 0.000001141 12 6 -0.000001373 -0.000000293 -0.000000017 13 6 -0.000000011 -0.000000185 -0.000000114 14 6 0.000000838 -0.000001213 -0.000001004 15 6 0.000002241 -0.000001169 -0.000001173 16 6 0.000000426 -0.000001680 -0.000001030 17 6 -0.000000366 -0.000002552 -0.000001568 18 6 0.000000004 -0.000001394 -0.000000821 19 6 0.000000041 0.000001462 0.000000824 20 6 0.000000019 -0.000000668 -0.000000520 21 6 -0.000000693 -0.000001095 -0.000000480 22 6 -0.000000715 -0.000000381 -0.000000148 23 6 0.000000189 0.000000631 0.000000420 24 6 0.000000792 0.000001106 0.000000628 25 6 0.000000789 0.000000434 0.000000112 26 6 0.000000488 0.000000169 -0.000000021 27 6 0.000001178 0.000001237 0.000000618 28 6 0.000001434 0.000001617 0.000000722 29 6 0.000001148 0.000000856 0.000000333 30 6 0.000000433 -0.000000226 -0.000000166 31 6 0.000000141 -0.000000520 -0.000000401 32 1 -0.000003031 0.000003037 0.000002490 33 1 -0.000002329 0.000000737 0.000000800 34 1 0.000000571 0.000000475 0.000000171 35 1 0.000000351 -0.000001963 -0.000001334 36 1 -0.000000735 -0.000003133 -0.000001890 37 1 -0.000001295 -0.000001914 -0.000000955 38 1 -0.000001248 -0.000000692 -0.000000210 39 1 0.000001377 0.000001945 0.000000967 40 1 0.000001351 0.000000705 0.000000216 41 1 0.000001449 0.000001854 0.000000908 42 1 0.000001367 0.000001146 0.000000477 43 1 0.000000154 -0.000000813 -0.000000542 44 1 -0.000001855 -0.000001009 -0.000000310 45 1 -0.000001699 -0.000000664 -0.000000129 46 1 0.000002727 -0.000000425 -0.000000752 47 1 0.000002743 -0.000001916 -0.000001715 48 1 0.000002600 -0.000000965 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000039 Search for a local minimum. Step number 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= -1.50D-11 DEPred=-2.77D-11 R= 5.42D-01 Trust test= 5.42D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00281 0.00323 0.00443 0.00742 Eigenvalues --- 0.00864 0.00956 0.01444 0.01565 0.01654 Eigenvalues --- 0.01808 0.01896 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02189 Eigenvalues --- 0.02196 0.02206 0.02216 0.02221 0.02228 Eigenvalues --- 0.02233 0.02241 0.02246 0.02290 0.02441 Eigenvalues --- 0.02481 0.02523 0.03118 0.03350 0.04674 Eigenvalues --- 0.04778 0.04889 0.05243 0.05488 0.05556 Eigenvalues --- 0.05636 0.06028 0.06189 0.06744 0.07249 Eigenvalues --- 0.07326 0.08457 0.08494 0.09363 0.12679 Eigenvalues --- 0.15152 0.15715 0.15744 0.15915 0.15981 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16017 0.16092 0.16191 0.16890 0.18495 Eigenvalues --- 0.19279 0.20513 0.21253 0.22019 0.22108 Eigenvalues --- 0.22604 0.22954 0.23396 0.23609 0.23968 Eigenvalues --- 0.24231 0.24729 0.24968 0.24973 0.24999 Eigenvalues --- 0.25191 0.25535 0.25812 0.25956 0.26949 Eigenvalues --- 0.27589 0.28518 0.29623 0.30149 0.30484 Eigenvalues --- 0.31744 0.33415 0.34395 0.34460 0.34557 Eigenvalues --- 0.34599 0.34754 0.34902 0.34960 0.35294 Eigenvalues --- 0.35360 0.35390 0.35426 0.35434 0.35461 Eigenvalues --- 0.35665 0.35912 0.35958 0.36529 0.37103 Eigenvalues --- 0.40538 0.41351 0.42088 0.42299 0.42470 Eigenvalues --- 0.42880 0.43803 0.45372 0.46180 0.46479 Eigenvalues --- 0.46726 0.46913 0.47202 0.47314 0.47627 Eigenvalues --- 0.47837 0.48266 0.49578 0.50981 0.52355 Eigenvalues --- 0.52552 0.54163 0.54533 0.56046 0.59386 Eigenvalues --- 0.64074 0.67455 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.87313329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -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 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.224510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014386 10.796727 2.824223 3 9 0 2.463618 9.476458 0.054179 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083074 11.159937 5.095576 6 7 0 2.108600 10.875451 5.924767 7 7 0 2.701085 12.489777 4.454110 8 7 0 -0.529423 7.361507 6.476581 9 7 0 3.815008 4.264370 11.912645 10 6 0 3.051123 11.699764 5.501947 11 6 0 1.454300 12.114807 4.224514 12 6 0 -0.144477 10.404091 5.144574 13 6 0 -0.084111 9.167657 4.204789 14 6 0 -1.387661 8.321994 4.372564 15 6 0 -1.376615 7.099731 3.447346 16 6 0 -1.519676 7.874213 5.800050 17 6 0 -2.201422 7.296692 8.061919 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736576 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089864 6.417329 10.052410 22 6 0 0.857268 5.852903 10.892009 23 6 0 2.034555 5.316120 10.349397 24 6 0 2.251899 5.351158 8.964622 25 6 0 1.295190 5.914891 8.134211 26 6 0 0.062797 9.644541 2.768811 27 6 0 1.203579 9.323559 2.033314 28 6 0 1.350471 9.800565 0.738699 29 6 0 0.394054 10.599756 0.128394 30 6 0 -0.749459 10.926332 0.851612 31 6 0 -0.894100 10.448239 2.145015 32 1 0 4.024326 11.735866 5.972663 33 1 0 0.793155 12.501542 3.462177 34 1 0 0.850100 7.942047 5.352278 35 1 0 -2.242518 8.956707 4.125368 36 1 0 -2.739554 7.104371 8.979585 37 1 0 -0.985707 6.851862 10.484629 38 1 0 0.697474 5.832451 11.965091 39 1 0 3.163892 4.934809 8.549114 40 1 0 1.454621 5.937165 7.061529 41 1 0 1.972559 8.706195 2.480951 42 1 0 0.543246 10.955748 -0.885257 43 1 0 -1.529955 11.547880 0.425555 44 1 0 -0.974888 11.057118 4.874052 45 1 0 -0.276504 10.078923 6.177709 46 1 0 -0.498339 6.482906 3.651042 47 1 0 -2.273700 6.494709 3.601349 48 1 0 -1.346469 7.412728 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241502 4.796021 0.000000 5 N 5.414215 3.858137 5.491419 2.827817 0.000000 6 N 5.917870 5.159320 6.045414 3.047660 1.349146 7 N 7.604115 5.268644 5.338152 4.416478 2.190414 8 N 2.553794 5.229299 7.394495 2.727036 4.351481 9 N 9.344855 12.619546 13.023645 8.918791 10.073963 10 C 7.198372 5.800436 5.913241 3.990466 2.080810 11 C 6.559034 3.966098 5.036993 3.753259 1.344743 12 C 4.052480 3.005786 5.794376 2.422952 1.442423 13 C 4.016683 2.878505 4.879944 1.405037 2.474873 14 C 2.853981 2.985707 5.900304 2.441653 3.831604 15 C 3.744799 3.803001 5.648876 2.946808 5.025137 16 C 1.735294 4.200163 7.172786 2.922469 4.250478 17 C 1.714943 6.302276 9.520393 4.940310 5.874671 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505259 12.134600 7.885956 9.077212 20 C 3.979970 7.583786 9.424360 4.683586 5.987947 21 C 4.700469 8.667733 10.763046 5.996176 6.959764 22 C 6.075079 9.888223 11.539891 6.874591 7.862203 23 C 6.759611 10.151809 11.112337 6.676527 7.915690 24 C 6.290315 9.249860 9.821351 5.529433 7.076552 25 C 4.973016 7.936093 8.907126 4.400253 6.065377 26 C 5.254806 2.375982 3.627867 2.357662 2.958246 27 C 6.423555 3.626439 2.351181 2.647257 3.572709 28 C 7.602490 4.082157 1.346369 4.033696 4.571845 29 C 7.848438 3.620342 2.355929 4.946535 5.045934 30 C 6.926562 2.346919 3.614125 4.796944 4.628604 31 C 5.593917 1.355657 4.073110 3.684525 3.622366 32 H 7.993132 6.874641 6.524506 4.708021 3.122810 33 H 6.729310 3.345993 4.853456 4.245941 2.133530 34 H 4.077172 4.769229 5.746975 0.978843 3.236509 35 H 2.858950 2.265104 6.244393 3.361204 4.105494 36 H 2.451055 7.214419 10.600126 6.001666 6.793057 37 H 4.426901 8.677670 11.295160 6.499889 7.202864 38 H 6.776670 10.749590 12.580456 7.893380 8.701783 39 H 7.115667 9.692833 9.658203 5.725019 7.416802 40 H 4.911204 7.321483 7.915025 3.567304 5.592885 41 H 6.561676 4.514852 2.593004 2.248526 3.694360 42 H 8.887258 4.508549 2.599744 5.991395 6.008617 43 H 7.368476 2.559788 4.514127 5.766985 5.365400 44 H 4.108799 2.313041 6.128050 3.364909 2.072403 45 H 3.472713 3.844651 6.735641 2.717752 2.046474 46 H 4.221842 4.646620 5.538228 2.604046 5.144138 47 H 3.518537 4.379330 6.626872 3.933249 5.938434 48 H 4.646055 3.475220 4.927546 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389501 0.000000 9 N 9.081459 11.159207 7.616898 0.000000 10 C 1.321597 1.358164 5.708826 9.847114 0.000000 11 C 2.203400 1.322040 5.621460 11.238757 2.086609 12 C 2.430481 3.595003 3.343612 9.958940 3.466748 13 C 3.268465 4.342344 2.936242 9.932593 4.233660 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833286 3.156347 10.327319 6.707202 16 C 4.710347 6.397640 1.304286 8.879957 5.967907 17 C 5.995933 8.001186 2.305011 7.760187 7.316401 18 C 5.206638 7.320434 1.376170 6.856126 6.510826 19 C 8.151971 10.289228 6.471224 1.163349 9.004532 20 C 5.574079 7.803844 2.454857 5.389471 6.796502 21 C 6.461078 8.718083 3.724411 4.831535 7.647001 22 C 7.173933 9.428378 4.867731 3.509040 8.249337 23 C 7.105561 9.309137 5.075067 2.592283 8.079734 24 C 6.307065 8.456144 4.238822 3.509310 7.275554 25 C 5.490941 7.664777 2.858259 4.832212 6.593699 26 C 3.957336 4.230385 4.394374 11.253223 4.541372 27 C 4.286122 4.257665 5.157089 11.402462 4.592514 28 C 5.350275 4.781244 6.512011 12.711430 5.402564 29 C 6.050919 5.254178 7.185996 13.809729 6.094678 30 C 5.823057 5.227677 6.663082 13.695348 6.055430 31 C 4.846157 4.735519 5.331357 12.482890 5.329173 32 H 2.100622 2.150663 6.334475 9.547275 1.081666 33 H 3.230931 2.150410 6.103753 12.181667 3.146732 34 H 3.242904 4.991463 1.871942 8.084207 4.357447 35 H 5.084451 6.085217 3.317764 10.924895 6.118984 36 H 6.859851 8.892867 3.349004 7.722094 8.169673 37 H 6.823220 9.041331 4.066003 5.637482 8.038984 38 H 7.994288 10.234710 5.828125 3.490078 9.040866 39 H 6.579671 8.605858 4.881069 3.490957 7.420415 40 H 5.109460 7.161636 2.511443 5.648274 6.179698 41 H 4.072352 4.328925 4.902362 10.586844 4.387616 42 H 6.988077 5.959728 8.262315 14.807609 6.902129 43 H 6.628166 5.917611 7.425746 14.614082 6.839525 44 H 3.262653 3.967574 4.052663 10.891572 4.125047 45 H 2.527283 4.201077 2.745476 9.134495 3.762564 46 H 5.591101 6.853008 2.959152 9.580237 6.575723 47 H 6.617683 7.836870 3.472866 10.541557 7.684960 48 H 6.028998 6.810041 4.157533 11.270979 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162695 4.732637 4.781314 3.914690 4.691843 18 C 6.619399 4.331688 4.226575 3.661960 4.345279 19 C 10.280558 8.883285 8.850661 8.888981 9.228022 20 C 7.320888 5.299320 5.225562 4.916104 5.463687 21 C 8.295183 6.323299 6.462121 6.129656 6.763747 22 C 9.166427 7.399312 7.522812 7.323885 7.871965 23 C 9.169135 7.597751 7.555084 7.514611 7.902890 24 C 8.297695 6.772557 6.532888 6.569572 6.831103 25 C 7.331439 5.582426 5.284251 5.209781 5.523503 26 C 3.187093 2.502824 1.520208 2.534755 3.001396 27 C 3.557427 3.558757 2.529379 3.631769 3.688129 28 C 4.185379 4.691572 3.804258 4.784193 4.697688 29 C 4.494186 5.048799 4.347016 5.135726 5.138179 30 C 4.200654 4.366722 3.844401 4.425717 4.666265 31 C 3.552006 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454017 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526451 4.801394 5.821313 34 H 4.364497 2.663454 1.921354 2.472200 3.049020 35 H 4.863115 2.745083 2.170145 1.093045 2.158209 36 H 8.081063 5.685938 5.840137 4.953268 5.697657 37 H 8.534709 6.468554 6.753678 6.299222 7.052489 38 H 9.997865 8.253983 8.482733 8.257850 8.857756 39 H 8.554369 7.242185 6.880384 7.045085 7.164574 40 H 6.797934 5.117154 4.578727 4.582195 4.736008 41 H 3.863579 3.802576 2.722950 3.875163 3.838178 42 H 5.318196 6.093944 5.431337 6.189486 6.109516 43 H 4.864081 5.049450 4.694523 5.099556 5.379663 44 H 2.727923 1.090509 2.193504 2.811188 4.225848 45 H 3.309906 1.091116 2.181704 2.753183 4.188164 46 H 5.988320 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419087 7.308476 28 C 6.129098 8.515566 7.875228 11.751146 8.693061 29 C 6.577129 8.977057 8.523976 12.809307 9.494953 30 C 5.864784 8.201890 7.933824 12.641658 9.044855 31 C 4.514004 6.830160 6.574580 11.406432 7.713091 32 H 6.758558 7.926612 7.030997 8.800438 7.105321 33 H 5.676884 7.564098 7.156317 11.192943 8.008627 34 H 2.412662 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746882 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631249 2.673440 3.409762 40 H 3.766952 4.026878 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236284 9.646880 6.839747 42 H 7.644922 10.048575 9.603941 13.824433 10.567570 43 H 6.510079 8.765702 8.639047 13.542101 9.826072 44 H 3.359338 5.080126 4.953223 9.799769 6.063434 45 H 2.559072 3.872514 3.486174 8.044687 4.415597 46 H 2.756284 4.797768 4.168815 8.517950 5.050224 47 H 2.702937 4.532669 4.420990 9.432996 5.596840 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967999 8.999669 8.949209 7.849419 6.649556 27 C 8.626996 9.520602 9.268621 8.057418 6.989160 28 C 10.013294 10.904907 10.627499 9.395510 8.354347 29 C 10.780212 11.772961 11.622262 10.444056 9.319502 30 C 10.267466 11.363575 11.376869 10.291339 9.073664 31 C 8.911898 10.034655 10.110764 9.076596 7.823982 32 H 7.864968 8.296956 8.020482 7.270338 6.782641 33 H 9.012687 9.970502 10.030213 9.139630 8.090977 34 H 5.029864 5.920574 5.767983 4.661199 3.470823 35 H 6.797954 8.064100 8.383661 7.524504 6.151328 36 H 2.940041 4.261534 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951595 8.567899 7.305635 6.341100 42 H 11.858779 12.839067 12.658866 11.460849 10.359849 43 H 11.003307 12.152295 12.248397 11.207920 9.956676 44 H 7.009016 8.164341 8.485000 7.726766 6.498030 45 H 5.334361 6.431898 6.740050 6.042473 4.861819 46 H 6.414723 7.393658 7.255681 6.089237 4.861912 47 H 6.811117 7.960439 8.092360 7.110095 5.798275 48 H 7.818086 8.910454 8.888923 7.764455 6.488294 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507451 5.412422 6.187832 6.973170 7.047661 33 H 3.029296 3.508515 3.875979 3.858780 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632099 35 H 2.761855 4.048069 5.009111 5.062305 4.101966 36 H 7.271819 8.289981 9.586968 10.019022 9.199555 37 H 8.272379 9.073422 10.446804 11.099642 10.461937 38 H 9.975290 10.539648 11.924941 12.764273 12.310591 39 H 8.075287 8.096888 9.379054 10.520083 10.510195 40 H 5.840311 6.067424 7.410457 8.422168 8.265157 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907888 4.960288 4.030874 45 H 3.453172 4.465113 5.683956 6.108611 5.413788 46 H 3.330036 3.685495 4.786094 5.491254 5.257747 47 H 4.009213 4.748958 5.679619 6.002478 5.433567 48 H 2.665093 3.207617 3.966944 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985344 4.936063 0.000000 35 H 2.822180 7.099969 4.713915 3.478381 0.000000 36 H 7.829336 8.731689 8.488303 5.171525 5.219350 37 H 9.082482 8.325368 9.186842 5.558751 6.815434 38 H 10.966882 9.045852 10.806733 6.942837 8.936766 39 H 9.374310 7.323443 9.420869 4.961539 8.060674 40 H 7.073782 6.435367 7.515578 2.703060 5.604241 41 H 3.371247 5.057737 4.093710 3.176217 4.531417 42 H 3.392061 7.730302 4.620836 6.934220 6.071492 43 H 2.137772 7.852120 3.940481 6.552809 4.572805 44 H 2.797303 5.163312 2.684349 3.641834 2.564983 45 H 4.096393 4.613528 3.793068 2.552805 3.055598 46 H 4.260119 7.310130 6.158539 2.615642 3.063795 47 H 4.433352 8.529829 6.745889 3.862469 2.517341 48 H 3.079645 7.765031 5.621504 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304204 4.963918 4.307886 0.000000 40 H 4.757354 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732053 9.991654 7.243288 5.377497 42 H 11.087155 12.184166 13.834863 11.494645 9.442891 43 H 9.714903 11.114575 13.068607 11.478551 9.188252 44 H 5.966042 7.011624 8.965310 8.253378 6.074660 45 H 4.771277 5.428301 7.243960 6.627352 4.575161 46 H 5.814004 6.860872 8.424754 6.308696 3.967784 47 H 5.432691 7.011849 8.900485 7.515389 5.117038 48 H 6.732078 8.111644 9.907445 8.018078 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509776 0.000000 45 H 4.539679 7.164238 6.067640 1.773169 0.000000 46 H 3.523842 6.455170 6.092780 4.758810 4.400522 47 H 4.916979 6.925727 6.014430 4.911442 4.844896 48 H 3.563073 5.188434 4.586212 4.420226 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677414702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133351879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000234 -0.000003018 -0.000001885 2 9 -0.000000457 -0.000001588 -0.000001026 3 9 0.000002223 0.000002622 0.000001224 4 8 0.000000626 0.000000833 0.000000107 5 7 -0.000001944 0.000001051 0.000000647 6 7 -0.000002070 0.000001356 0.000001365 7 7 -0.000002990 0.000002221 0.000001657 8 7 0.000000228 -0.000000833 -0.000000605 9 7 0.000000075 0.000001991 0.000001185 10 6 -0.000002750 0.000002093 0.000002196 11 6 -0.000002559 0.000001068 0.000001243 12 6 -0.000001454 -0.000000532 -0.000000028 13 6 0.000000180 -0.000000061 -0.000000196 14 6 0.000000759 -0.000001322 -0.000000896 15 6 0.000002293 -0.000001045 -0.000001031 16 6 0.000000418 -0.000001773 -0.000001152 17 6 -0.000000389 -0.000002498 -0.000001651 18 6 0.000000127 -0.000001462 -0.000000839 19 6 0.000000254 0.000001324 0.000000981 20 6 0.000000029 -0.000000653 -0.000000386 21 6 -0.000000712 -0.000001038 -0.000000698 22 6 -0.000000540 -0.000000419 -0.000000149 23 6 -0.000000102 0.000000771 0.000000469 24 6 0.000000743 0.000001095 0.000000477 25 6 0.000000755 0.000000396 0.000000147 26 6 0.000000539 0.000000153 0.000000082 27 6 0.000001240 0.000001250 0.000000563 28 6 0.000001254 0.000001598 0.000000940 29 6 0.000001196 0.000000878 0.000000272 30 6 0.000000519 -0.000000233 -0.000000228 31 6 0.000000020 -0.000000518 -0.000000298 32 1 -0.000002930 0.000003089 0.000002490 33 1 -0.000002221 0.000000700 0.000000942 34 1 0.000000577 0.000000359 0.000000333 35 1 0.000000344 -0.000001980 -0.000001323 36 1 -0.000000652 -0.000003154 -0.000001838 37 1 -0.000001298 -0.000001865 -0.000000959 38 1 -0.000001221 -0.000000677 -0.000000215 39 1 0.000001376 0.000001906 0.000000997 40 1 0.000001315 0.000000691 0.000000214 41 1 0.000001448 0.000001842 0.000000921 42 1 0.000001350 0.000001145 0.000000512 43 1 0.000000133 -0.000000811 -0.000000548 44 1 -0.000001822 -0.000001025 -0.000000359 45 1 -0.000001697 -0.000000550 -0.000000051 46 1 0.000002709 -0.000000436 -0.000000771 47 1 0.000002714 -0.000001974 -0.000001744 48 1 0.000002598 -0.000000968 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000059 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= -9.55D-12 DEPred=-1.22D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00295 0.00337 0.00466 0.00665 Eigenvalues --- 0.00873 0.00962 0.01478 0.01555 0.01653 Eigenvalues --- 0.01808 0.01898 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02189 Eigenvalues --- 0.02196 0.02205 0.02216 0.02222 0.02232 Eigenvalues --- 0.02233 0.02240 0.02248 0.02289 0.02438 Eigenvalues --- 0.02486 0.02542 0.03119 0.03352 0.04680 Eigenvalues --- 0.04781 0.04900 0.05239 0.05472 0.05549 Eigenvalues --- 0.05636 0.06021 0.06192 0.06722 0.07241 Eigenvalues --- 0.07272 0.08453 0.08493 0.09368 0.12640 Eigenvalues --- 0.14896 0.15721 0.15747 0.15913 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16017 0.16095 0.16179 0.16838 0.18468 Eigenvalues --- 0.19191 0.20534 0.21239 0.22014 0.22142 Eigenvalues --- 0.22623 0.22957 0.23373 0.23639 0.23960 Eigenvalues --- 0.24251 0.24725 0.24967 0.24976 0.24990 Eigenvalues --- 0.25170 0.25522 0.25816 0.25986 0.26980 Eigenvalues --- 0.27728 0.28442 0.29619 0.30153 0.30466 Eigenvalues --- 0.31740 0.33427 0.34386 0.34453 0.34541 Eigenvalues --- 0.34599 0.34762 0.34894 0.34961 0.35294 Eigenvalues --- 0.35360 0.35390 0.35420 0.35433 0.35460 Eigenvalues --- 0.35665 0.35913 0.35948 0.36531 0.37099 Eigenvalues --- 0.40612 0.41367 0.42059 0.42303 0.42439 Eigenvalues --- 0.42902 0.43742 0.45373 0.46160 0.46435 Eigenvalues --- 0.46694 0.46952 0.47146 0.47292 0.47591 Eigenvalues --- 0.47843 0.48197 0.49550 0.50836 0.52298 Eigenvalues --- 0.52564 0.54181 0.54595 0.56046 0.59449 Eigenvalues --- 0.63899 0.67372 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.83163844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36701835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.446409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463640 9.476476 0.054196 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083064 11.159943 5.095571 6 7 0 2.108607 10.875455 5.924742 7 7 0 2.701050 12.489809 4.454098 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815001 4.264350 11.912642 10 6 0 3.051114 11.699784 5.501917 11 6 0 1.454265 12.114831 4.224519 12 6 0 -0.144479 10.404086 5.144578 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321987 4.372563 15 6 0 -1.376608 7.099724 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016109 4.736560 11.211093 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089847 6.417359 10.052414 22 6 0 0.857282 5.852929 10.892012 23 6 0 2.034551 5.316108 10.349396 24 6 0 2.251877 5.351112 8.964618 25 6 0 1.295170 5.914850 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350487 9.800575 0.738711 29 6 0 0.394070 10.599763 0.128402 30 6 0 -0.749449 10.926331 0.851614 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024325 11.735889 5.972617 33 1 0 0.793104 12.501571 3.462199 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242517 8.956699 4.125366 36 1 0 -2.739548 7.104386 8.979592 37 1 0 -0.985675 6.851923 10.484635 38 1 0 0.697503 5.832504 11.965097 39 1 0 3.163855 4.934733 8.549106 40 1 0 1.454588 5.937099 7.061522 41 1 0 1.972571 8.706203 2.480963 42 1 0 0.543265 10.955759 -0.885248 43 1 0 -1.529946 11.547877 0.425554 44 1 0 -0.974897 11.057105 4.874059 45 1 0 -0.276499 10.078917 6.177714 46 1 0 -0.498332 6.482900 3.651044 47 1 0 -2.273693 6.494700 3.601346 48 1 0 -1.346459 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414206 3.858132 5.491404 2.827826 0.000000 6 N 5.917875 5.159314 6.045370 3.047656 1.349146 7 N 7.604106 5.268626 5.338134 4.416498 2.190414 8 N 2.553794 5.229301 7.394496 2.727037 4.351492 9 N 9.344854 12.619549 13.023639 8.918791 10.073983 10 C 7.198374 5.800423 5.913196 3.990473 2.080810 11 C 6.559017 3.966083 5.036997 3.753283 1.344743 12 C 4.052468 3.005792 5.794371 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900308 2.441652 3.831606 15 C 3.744807 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250482 17 C 1.714943 6.302273 9.520393 4.940307 5.874666 18 C 2.541743 6.310380 8.754561 4.026056 5.293265 19 C 8.184122 11.505263 12.134594 7.885956 9.077231 20 C 3.979970 7.583786 9.424358 4.683585 5.987957 21 C 4.700469 8.667724 10.763031 5.996164 6.959749 22 C 6.075080 9.888217 11.539876 6.874580 7.862195 23 C 6.759610 10.151811 11.112332 6.676527 7.915707 24 C 6.290314 9.249872 9.821359 5.529445 7.076593 25 C 4.973014 7.936105 8.907136 4.400267 6.065418 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647255 3.572699 28 C 7.602491 4.082157 1.346369 4.033694 4.571830 29 C 7.848439 3.620342 2.355929 4.946533 5.045918 30 C 6.926561 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993139 6.874627 6.524446 4.708024 3.122810 33 H 6.729284 3.345975 4.853491 4.245972 2.133529 34 H 4.077171 4.769231 5.746972 0.978843 3.236522 35 H 2.858949 2.265104 6.244398 3.361204 4.105493 36 H 2.451057 7.214416 10.600126 6.001663 6.793049 37 H 4.426903 8.677651 11.295136 6.499867 7.202827 38 H 6.776671 10.749578 12.580435 7.893364 8.701761 39 H 7.115665 9.692852 9.658221 5.725041 7.416861 40 H 4.911200 7.321504 7.915049 3.567336 5.592950 41 H 6.561676 4.514852 2.593004 2.248523 3.694352 42 H 8.887260 4.508548 2.599744 5.991393 6.008600 43 H 7.368475 2.559787 4.514127 5.766984 5.365387 44 H 4.108776 2.313048 6.128051 3.364909 2.072401 45 H 3.472706 3.844662 6.735634 2.717750 2.046475 46 H 4.221849 4.646619 5.538239 2.604044 5.144142 47 H 3.518551 4.379328 6.626883 3.933248 5.938436 48 H 4.646062 3.475218 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389520 0.000000 9 N 9.081489 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847162 0.000000 11 C 2.203400 1.322039 5.621474 11.238788 2.086609 12 C 2.430482 3.595002 3.343613 9.958942 3.466748 13 C 3.268458 4.342348 2.936243 9.932592 4.233657 14 C 4.599275 5.839086 2.466980 10.019225 5.691016 15 C 5.704416 6.833291 3.156344 10.327313 6.707201 16 C 4.710358 6.397647 1.304286 8.879957 5.967918 17 C 5.995944 8.001185 2.305011 7.760186 7.316411 18 C 5.206655 7.320447 1.376170 6.856125 6.510846 19 C 8.152000 10.289272 6.471223 1.163349 9.004577 20 C 5.574101 7.803868 2.454857 5.389471 6.796531 21 C 6.461075 8.718078 3.724408 4.831536 7.647004 22 C 7.173936 9.428383 4.867729 3.509040 8.249348 23 C 7.105589 9.309176 5.075066 2.592284 8.079776 24 C 6.307118 8.456213 4.238823 3.509309 7.275625 25 C 5.490994 7.664841 2.858262 4.832211 6.593766 26 C 3.957315 4.230377 4.394375 11.253222 4.541353 27 C 4.286089 4.257657 5.157090 11.402458 4.592484 28 C 5.350236 4.781224 6.512012 12.711426 5.402524 29 C 6.050884 5.254149 7.185998 13.809726 6.094637 30 C 5.823031 5.227648 6.663083 13.695347 6.055397 31 C 4.846139 4.735500 5.331358 12.482890 5.329151 32 H 2.100622 2.150663 6.334501 9.547335 1.081666 33 H 3.230931 2.150410 6.103763 12.181693 3.146732 34 H 3.242912 4.991488 1.871943 8.084206 4.357464 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859860 8.892862 3.349003 7.722091 8.169680 37 H 6.823197 9.041298 4.065997 5.637484 8.038961 38 H 7.994277 10.234697 5.828121 3.490079 9.040861 39 H 6.579743 8.605954 4.881072 3.490956 7.420511 40 H 5.109537 7.161727 2.511449 5.648274 6.179790 41 H 4.072317 4.328928 4.902363 10.586839 4.387590 42 H 6.988040 5.959695 8.262317 14.807605 6.902084 43 H 6.628143 5.917578 7.425747 14.614082 6.839492 44 H 3.262657 3.967568 4.052657 10.891570 4.125047 45 H 2.527290 4.201077 2.745479 9.134493 3.762568 46 H 5.591097 6.853021 2.959147 9.580230 6.575726 47 H 6.617683 7.836873 3.472864 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619404 4.331682 4.226573 3.661959 4.345280 19 C 10.280586 8.883286 8.850661 8.888980 9.228017 20 C 7.320901 5.299317 5.225561 4.916103 5.463685 21 C 8.295168 6.323276 6.462107 6.129651 6.763749 22 C 9.166421 7.399294 7.522801 7.323881 7.871965 23 C 9.169159 7.597751 7.555083 7.514610 7.902885 24 C 8.297748 6.772575 6.532898 6.569573 6.831094 25 C 7.331489 5.582446 5.284263 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494176 5.048797 4.347016 5.135730 5.138186 30 C 4.200640 4.366722 3.844402 4.425720 4.666269 31 C 3.551996 3.092127 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821325 34 H 4.364521 2.663456 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685924 5.840132 4.953269 5.697664 37 H 8.534668 6.468514 6.753655 6.299214 7.052494 38 H 9.997843 8.253955 8.482716 8.257845 8.857758 39 H 8.554446 7.242217 6.880403 7.045089 7.164562 40 H 6.798011 5.117193 4.578753 4.582200 4.735994 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093942 5.431337 6.189490 6.109524 43 H 4.864061 5.049452 4.694523 5.099558 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751142 8.693059 29 C 6.577132 8.977056 8.523975 12.809305 9.494952 30 C 5.864786 8.201889 7.933823 12.641657 9.044854 31 C 4.514005 6.830158 6.574579 11.406432 7.713091 32 H 6.758573 7.926630 7.031024 8.800496 7.105358 33 H 5.676882 7.564079 7.156315 11.192967 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889205 7.110274 6.236282 9.646876 6.839744 42 H 7.644925 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765700 8.639046 13.542102 9.826071 44 H 3.359327 5.080105 4.953210 9.799767 6.063425 45 H 2.559074 3.872504 3.486169 8.044685 4.415592 46 H 2.756284 4.797773 4.168815 8.517943 5.050221 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849430 6.649567 27 C 8.626982 9.520589 9.268618 8.057427 6.989171 28 C 10.013280 10.904893 10.627496 9.395519 8.354357 29 C 10.780199 11.772949 11.622260 10.444065 9.319512 30 C 10.267454 11.363564 11.376868 10.291349 9.073674 31 C 8.911886 10.034646 10.110764 9.076606 7.823993 32 H 7.864980 8.296977 8.020535 7.270421 6.782717 33 H 9.012667 9.970491 10.030232 9.139677 8.091021 34 H 5.029853 5.920564 5.767982 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567895 7.305643 6.341111 42 H 11.858766 12.839055 12.658863 11.460858 10.359859 43 H 11.003296 12.152286 12.248397 11.207930 9.956686 44 H 7.008988 8.164318 8.484995 7.726778 6.498042 45 H 5.334336 6.431877 6.740047 6.042488 4.861837 46 H 6.414724 7.393658 7.255675 6.089225 4.861901 47 H 6.811126 7.960446 8.092356 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412383 6.187780 6.973119 7.047622 33 H 3.029315 3.508548 3.876009 3.858797 3.417017 34 H 3.192590 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271815 8.289978 9.586967 10.019021 9.199553 37 H 8.272357 9.073398 10.446781 11.099620 10.461916 38 H 9.975273 10.539628 11.924920 12.764254 12.310575 39 H 8.075306 8.096908 9.379072 10.520102 10.510213 40 H 5.840336 6.067449 7.410481 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977531 4.907890 4.960293 4.030880 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748965 5.679627 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936089 0.000000 35 H 2.822181 7.099968 4.713905 3.478381 0.000000 36 H 7.829333 8.731706 8.488278 5.171522 5.219350 37 H 9.082461 8.325354 9.186794 5.558732 6.815426 38 H 10.966866 9.045856 10.806705 6.942823 8.936761 39 H 9.374329 7.323552 9.420941 4.961557 8.060679 40 H 7.073804 6.435466 7.515649 2.703091 5.604247 41 H 3.371247 5.057701 4.093749 3.176214 4.531420 42 H 3.392062 7.730245 4.620850 6.934219 6.071496 43 H 2.137771 7.852082 3.940471 6.552809 4.572807 44 H 2.797308 5.163313 2.684336 3.641833 2.564977 45 H 4.096398 4.613535 3.793062 2.552805 3.055607 46 H 4.260121 7.310131 6.158560 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621517 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732029 9.991633 7.243308 5.377524 42 H 11.087155 12.184143 13.834843 11.494663 9.442913 43 H 9.714902 11.114554 13.068591 11.478569 9.188272 44 H 5.966019 7.011578 8.965277 8.253404 6.074690 45 H 4.771265 5.428258 7.243929 6.627380 4.575198 46 H 5.814010 6.860877 8.424756 6.308680 3.967764 47 H 5.432704 7.011866 8.900497 7.515368 5.117013 48 H 6.732085 8.111646 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956904 4.509782 0.000000 45 H 4.539671 7.164237 6.067645 1.773169 0.000000 46 H 3.523851 6.455178 6.092783 4.758806 4.400523 47 H 4.916986 6.925736 6.014433 4.911437 4.844901 48 H 3.563080 5.188443 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677492474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133429455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 609. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000252 -0.000003017 -0.000001849 2 9 -0.000000444 -0.000001626 -0.000000867 3 9 0.000002144 0.000002614 0.000001277 4 8 0.000000694 0.000000658 0.000000499 5 7 -0.000002208 0.000000623 0.000000988 6 7 -0.000002283 0.000001475 0.000001193 7 7 -0.000002628 0.000002201 0.000002039 8 7 0.000000425 -0.000000874 -0.000000747 9 7 0.000000117 0.000001969 0.000001218 10 6 -0.000002700 0.000002386 0.000001866 11 6 -0.000002353 0.000000958 0.000001101 12 6 -0.000001391 -0.000000295 -0.000000002 13 6 0.000000043 -0.000000147 -0.000000145 14 6 0.000000792 -0.000001242 -0.000000996 15 6 0.000002278 -0.000001148 -0.000001165 16 6 0.000000460 -0.000001640 -0.000001032 17 6 -0.000000383 -0.000002550 -0.000001548 18 6 0.000000022 -0.000001373 -0.000000864 19 6 0.000000068 0.000001428 0.000000858 20 6 0.000000020 -0.000000687 -0.000000485 21 6 -0.000000699 -0.000001071 -0.000000507 22 6 -0.000000711 -0.000000387 -0.000000135 23 6 0.000000167 0.000000649 0.000000417 24 6 0.000000805 0.000001105 0.000000602 25 6 0.000000766 0.000000426 0.000000111 26 6 0.000000455 0.000000195 -0.000000016 27 6 0.000001178 0.000001252 0.000000606 28 6 0.000001448 0.000001602 0.000000745 29 6 0.000001133 0.000000863 0.000000326 30 6 0.000000434 -0.000000223 -0.000000179 31 6 0.000000143 -0.000000530 -0.000000356 32 1 -0.000003035 0.000003052 0.000002475 33 1 -0.000002332 0.000000731 0.000000793 34 1 0.000000586 0.000000455 0.000000178 35 1 0.000000342 -0.000001963 -0.000001339 36 1 -0.000000725 -0.000003141 -0.000001890 37 1 -0.000001296 -0.000001909 -0.000000961 38 1 -0.000001246 -0.000000692 -0.000000208 39 1 0.000001377 0.000001943 0.000000971 40 1 0.000001345 0.000000715 0.000000208 41 1 0.000001449 0.000001856 0.000000897 42 1 0.000001367 0.000001148 0.000000474 43 1 0.000000157 -0.000000813 -0.000000545 44 1 -0.000001868 -0.000001006 -0.000000333 45 1 -0.000001712 -0.000000664 -0.000000123 46 1 0.000002717 -0.000000428 -0.000000756 47 1 0.000002735 -0.000001917 -0.000001713 48 1 0.000002599 -0.000000962 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 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 0.000000043 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= -2.68D-11 DEPred=-1.45D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00222 0.00282 0.00323 0.00446 0.00735 Eigenvalues --- 0.00865 0.00956 0.01450 0.01569 0.01654 Eigenvalues --- 0.01809 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02190 Eigenvalues --- 0.02196 0.02206 0.02216 0.02223 0.02230 Eigenvalues --- 0.02233 0.02241 0.02247 0.02289 0.02439 Eigenvalues --- 0.02482 0.02524 0.03121 0.03369 0.04676 Eigenvalues --- 0.04775 0.04890 0.05247 0.05483 0.05556 Eigenvalues --- 0.05636 0.06033 0.06203 0.06742 0.07250 Eigenvalues --- 0.07324 0.08455 0.08492 0.09354 0.12684 Eigenvalues --- 0.15165 0.15714 0.15753 0.15917 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16014 Eigenvalues --- 0.16018 0.16093 0.16183 0.16893 0.18498 Eigenvalues --- 0.19283 0.20520 0.21258 0.22017 0.22110 Eigenvalues --- 0.22606 0.22955 0.23405 0.23620 0.23970 Eigenvalues --- 0.24236 0.24728 0.24965 0.24970 0.24996 Eigenvalues --- 0.25190 0.25539 0.25813 0.25972 0.26973 Eigenvalues --- 0.27574 0.28600 0.29620 0.30149 0.30487 Eigenvalues --- 0.31778 0.33426 0.34392 0.34460 0.34565 Eigenvalues --- 0.34600 0.34758 0.34905 0.34958 0.35294 Eigenvalues --- 0.35360 0.35390 0.35424 0.35432 0.35461 Eigenvalues --- 0.35665 0.35913 0.35966 0.36530 0.37122 Eigenvalues --- 0.40555 0.41357 0.42071 0.42300 0.42507 Eigenvalues --- 0.42895 0.43810 0.45373 0.46194 0.46472 Eigenvalues --- 0.46750 0.46952 0.47181 0.47335 0.47639 Eigenvalues --- 0.47849 0.48275 0.49572 0.51125 0.52385 Eigenvalues --- 0.52479 0.54154 0.54555 0.56064 0.59397 Eigenvalues --- 0.64100 0.67495 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.83139564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21983770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 -0.00000 -0.00000 -1.06504 D48 -0.03455 0.00000 0.00000 0.00001 0.00001 -0.03454 D49 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D50 2.04048 0.00000 0.00000 0.00001 0.00001 2.04048 D51 -1.06205 0.00000 0.00000 0.00000 0.00000 -1.06204 D52 -2.14175 0.00000 0.00000 0.00001 0.00001 -2.14175 D53 1.03891 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00595 0.00000 0.00000 -0.00000 -0.00000 1.00595 D55 3.10245 0.00000 0.00000 -0.00000 -0.00000 3.10245 D56 -1.08632 0.00000 0.00000 -0.00000 -0.00000 -1.08632 D57 -1.11347 -0.00000 0.00000 -0.00000 -0.00000 -1.11347 D58 0.98303 -0.00000 0.00000 -0.00000 -0.00000 0.98303 D59 3.07745 -0.00000 0.00000 -0.00000 -0.00000 3.07745 D60 3.09213 0.00000 0.00000 -0.00000 -0.00000 3.09213 D61 -1.09456 -0.00000 0.00000 -0.00000 -0.00000 -1.09456 D62 0.99986 -0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33846 0.00000 0.00000 0.00001 0.00001 2.33847 D64 -0.80502 0.00000 0.00000 0.00001 0.00001 -0.80501 D65 -1.81002 0.00000 0.00000 0.00001 0.00001 -1.81001 D66 1.32969 -0.00000 0.00000 0.00001 0.00001 1.32969 D67 0.27588 0.00000 0.00000 0.00001 0.00001 0.27589 D68 -2.86760 -0.00000 0.00000 0.00001 0.00001 -2.86759 D69 -0.01406 -0.00000 0.00000 -0.00000 -0.00000 -0.01406 D70 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D71 3.10075 -0.00000 0.00000 0.00000 0.00000 3.10075 D72 -0.02844 0.00000 0.00000 0.00000 0.00000 -0.02843 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28467 D75 -0.29983 0.00000 0.00000 0.00002 0.00002 -0.29981 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84392 D77 3.13301 -0.00000 0.00000 0.00000 0.00000 3.13301 D78 -0.02827 0.00000 0.00000 0.00000 0.00000 -0.02827 D79 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D80 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D81 -3.13640 -0.00000 0.00000 -0.00000 -0.00000 -3.13640 D82 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D83 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D84 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11527 0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D95 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03240 0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.767995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984244 6.706259 2 9 0 -2.014386 10.796725 2.824224 3 9 0 2.463620 9.476461 0.054180 4 8 0 1.049205 8.394201 4.507265 5 7 0 1.083073 11.159937 5.095576 6 7 0 2.108600 10.875450 5.924765 7 7 0 2.701083 12.489779 4.454110 8 7 0 -0.529423 7.361506 6.476581 9 7 0 3.815007 4.264369 11.912645 10 6 0 3.051122 11.699765 5.501946 11 6 0 1.454298 12.114808 4.224515 12 6 0 -0.144477 10.404091 5.144574 13 6 0 -0.084110 9.167657 4.204789 14 6 0 -1.387660 8.321994 4.372563 15 6 0 -1.376614 7.099730 3.447345 16 6 0 -1.519676 7.874213 5.800050 17 6 0 -2.201421 7.296693 8.061919 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736575 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089862 6.417332 10.052410 22 6 0 0.857269 5.852905 10.892009 23 6 0 2.034555 5.316119 10.349397 24 6 0 2.251897 5.351154 8.964622 25 6 0 1.295188 5.914888 8.134211 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203580 9.323560 2.033314 28 6 0 1.350472 9.800566 0.738700 29 6 0 0.394055 10.599757 0.128394 30 6 0 -0.749459 10.926332 0.851613 31 6 0 -0.894100 10.448239 2.145016 32 1 0 4.024326 11.735867 5.972661 33 1 0 0.793152 12.501544 3.462179 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242518 8.956706 4.125368 36 1 0 -2.739554 7.104373 8.979585 37 1 0 -0.985704 6.851868 10.484629 38 1 0 0.697477 5.832456 11.965092 39 1 0 3.163888 4.934802 8.549113 40 1 0 1.454618 5.937159 7.061528 41 1 0 1.972560 8.706196 2.480951 42 1 0 0.543246 10.955750 -0.885257 43 1 0 -1.529955 11.547880 0.425555 44 1 0 -0.974889 11.057117 4.874052 45 1 0 -0.276505 10.078923 6.177709 46 1 0 -0.498338 6.482906 3.651042 47 1 0 -2.273699 6.494708 3.601349 48 1 0 -1.346468 7.412727 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241502 4.796022 0.000000 5 N 5.414214 3.858136 5.491418 2.827818 0.000000 6 N 5.917869 5.159319 6.045411 3.047659 1.349146 7 N 7.604114 5.268643 5.338152 4.416479 2.190414 8 N 2.553794 5.229298 7.394496 2.727036 4.351482 9 N 9.344855 12.619545 13.023646 8.918791 10.073964 10 C 7.198372 5.800435 5.913239 3.990466 2.080810 11 C 6.559032 3.966097 5.036993 3.753261 1.344743 12 C 4.052479 3.005785 5.794375 2.422952 1.442423 13 C 4.016682 2.878505 4.879944 1.405037 2.474873 14 C 2.853981 2.985706 5.900304 2.441653 3.831604 15 C 3.744800 3.803000 5.648877 2.946808 5.025137 16 C 1.735294 4.200162 7.172786 2.922469 4.250478 17 C 1.714943 6.302274 9.520393 4.940309 5.874670 18 C 2.541743 6.310379 8.754562 4.026057 5.293261 19 C 8.184123 11.505258 12.134601 7.885956 9.077213 20 C 3.979970 7.583784 9.424361 4.683586 5.987948 21 C 4.700469 8.667731 10.763046 5.996175 6.959762 22 C 6.075079 9.888221 11.539890 6.874590 7.862202 23 C 6.759611 10.151808 11.112337 6.676527 7.915691 24 C 6.290315 9.249860 9.821353 5.529434 7.076555 25 C 4.973016 7.936093 8.907128 4.400254 6.065380 26 C 5.254806 2.375982 3.627868 2.357662 2.958245 27 C 6.423556 3.626439 2.351181 2.647258 3.572709 28 C 7.602490 4.082157 1.346369 4.033697 4.571844 29 C 7.848438 3.620342 2.355929 4.946535 5.045933 30 C 6.926561 2.346919 3.614125 4.796944 4.628603 31 C 5.593916 1.355657 4.073110 3.684525 3.622365 32 H 7.993131 6.874640 6.524503 4.708021 3.122810 33 H 6.729308 3.345992 4.853458 4.245944 2.133530 34 H 4.077172 4.769228 5.746975 0.978843 3.236509 35 H 2.858950 2.265103 6.244393 3.361204 4.105494 36 H 2.451055 7.214417 10.600126 6.001666 6.793056 37 H 4.426902 8.677667 11.295158 6.499887 7.202860 38 H 6.776670 10.749588 12.580455 7.893379 8.701781 39 H 7.115667 9.692834 9.658206 5.725021 7.416806 40 H 4.911203 7.321484 7.915028 3.567306 5.592890 41 H 6.561677 4.514852 2.593004 2.248527 3.694360 42 H 8.887258 4.508549 2.599744 5.991395 6.008615 43 H 7.368475 2.559788 4.514127 5.766985 5.365399 44 H 4.108797 2.313040 6.128049 3.364909 2.072403 45 H 3.472712 3.844650 6.735641 2.717752 2.046474 46 H 4.221843 4.646619 5.538229 2.604046 5.144138 47 H 3.518539 4.379329 6.626873 3.933249 5.938434 48 H 4.646056 3.475220 4.927547 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428484 6.389502 0.000000 9 N 9.081460 11.159209 7.616898 0.000000 10 C 1.321597 1.358164 5.708827 9.847117 0.000000 11 C 2.203400 1.322040 5.621461 11.238758 2.086609 12 C 2.430481 3.595003 3.343612 9.958940 3.466748 13 C 3.268464 4.342345 2.936242 9.932592 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156347 10.327318 6.707202 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995933 8.001186 2.305011 7.760187 7.316401 18 C 5.206638 7.320434 1.376170 6.856126 6.510826 19 C 8.151972 10.289230 6.471223 1.163349 9.004534 20 C 5.574079 7.803845 2.454857 5.389471 6.796504 21 C 6.461076 8.718081 3.724411 4.831535 7.647000 22 C 7.173932 9.428377 4.867731 3.509040 8.249336 23 C 7.105562 9.309139 5.075067 2.592284 8.079736 24 C 6.307069 8.456149 4.238822 3.509310 7.275559 25 C 5.490944 7.664782 2.858260 4.832212 6.593704 26 C 3.957334 4.230385 4.394374 11.253223 4.541371 27 C 4.286119 4.257665 5.157089 11.402462 4.592512 28 C 5.350272 4.781243 6.512012 12.711430 5.402562 29 C 6.050917 5.254177 7.185997 13.809729 6.094676 30 C 5.823055 5.227675 6.663082 13.695347 6.055428 31 C 4.846156 4.735519 5.331356 12.482889 5.329172 32 H 2.100622 2.150663 6.334477 9.547278 1.081666 33 H 3.230931 2.150410 6.103754 12.181668 3.146732 34 H 3.242904 4.991464 1.871942 8.084206 4.357448 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859851 8.892865 3.349004 7.722094 8.169672 37 H 6.823217 9.041327 4.066003 5.637483 8.038981 38 H 7.994285 10.234707 5.828124 3.490079 9.040864 39 H 6.579676 8.605865 4.881069 3.490957 7.420423 40 H 5.109466 7.161643 2.511444 5.648274 6.179705 41 H 4.072349 4.328926 4.902363 10.586845 4.387614 42 H 6.988074 5.959726 8.262315 14.807609 6.902127 43 H 6.628164 5.917610 7.425745 14.614082 6.839523 44 H 3.262654 3.967573 4.052663 10.891572 4.125047 45 H 2.527284 4.201077 2.745477 9.134495 3.762564 46 H 5.591100 6.853009 2.959151 9.580237 6.575723 47 H 6.617682 7.836870 3.472866 10.541556 7.684960 48 H 6.028996 6.810042 4.157533 11.270979 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162694 4.732636 4.781314 3.914690 4.691843 18 C 6.619399 4.331687 4.226575 3.661960 4.345279 19 C 10.280559 8.883285 8.850661 8.888981 9.228021 20 C 7.320889 5.299320 5.225562 4.916104 5.463687 21 C 8.295181 6.323296 6.462119 6.129655 6.763747 22 C 9.166425 7.399310 7.522811 7.323884 7.871965 23 C 9.169136 7.597751 7.555084 7.514611 7.902889 24 C 8.297698 6.772559 6.532889 6.569572 6.831102 25 C 7.331442 5.582428 5.284252 5.209781 5.523503 26 C 3.187093 2.502824 1.520208 2.534754 3.001396 27 C 3.557427 3.558756 2.529379 3.631769 3.688130 28 C 4.185379 4.691571 3.804258 4.784194 4.697688 29 C 4.494185 5.048798 4.347016 5.135726 5.138180 30 C 4.200653 4.366721 3.844401 4.425717 4.666266 31 C 3.552005 3.092124 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526452 4.801394 5.821314 34 H 4.364499 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745082 2.170145 1.093045 2.158209 36 H 8.081061 5.685936 5.840137 4.953269 5.697658 37 H 8.534704 6.468550 6.753676 6.299221 7.052490 38 H 9.997862 8.253980 8.482731 8.257850 8.857756 39 H 8.554375 7.242188 6.880385 7.045086 7.164573 40 H 6.797940 5.117157 4.578729 4.582195 4.736007 41 H 3.863579 3.802576 2.722950 3.875163 3.838179 42 H 5.318195 6.093944 5.431337 6.189486 6.109517 43 H 4.864079 5.049450 4.694522 5.099555 5.379663 44 H 2.727922 1.090509 2.193504 2.811187 4.225848 45 H 3.309906 1.091116 2.181704 2.753183 4.188164 46 H 5.988320 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711518 3.507577 2.172282 1.092946 48 H 5.768977 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715613 10.202076 6.705111 27 C 4.868781 7.214312 6.515927 10.419087 7.308477 28 C 6.129098 8.515566 7.875228 11.751146 8.693061 29 C 6.577129 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830159 6.574579 11.406431 7.713091 32 H 6.758559 7.926613 7.030998 8.800441 7.105323 33 H 5.676884 7.564096 7.156316 11.192944 8.008627 34 H 2.412662 4.131636 3.108427 7.020854 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746882 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631249 2.673440 3.409762 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889205 7.110276 6.236285 9.646880 6.839748 42 H 7.644922 10.048575 9.603941 13.824433 10.567570 43 H 6.510079 8.765701 8.639046 13.542101 9.826071 44 H 3.359337 5.080125 4.953222 9.799769 6.063434 45 H 2.559071 3.872512 3.486174 8.044687 4.415597 46 H 2.756284 4.797768 4.168815 8.517949 5.050224 47 H 2.702937 4.532670 4.420990 9.432995 5.596840 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967998 8.999668 8.949209 7.849420 6.649557 27 C 8.626995 9.520601 9.268621 8.057419 6.989161 28 C 10.013293 10.904906 10.627499 9.395511 8.354348 29 C 10.780211 11.772960 11.622262 10.444057 9.319503 30 C 10.267464 11.363573 11.376868 10.291340 9.073664 31 C 8.911896 10.034654 10.110764 9.076596 7.823983 32 H 7.864967 8.296956 8.020484 7.270344 6.782646 33 H 9.012685 9.970501 10.030213 9.139633 8.090980 34 H 5.029863 5.920572 5.767982 4.661200 3.470824 35 H 6.797954 8.064099 8.383661 7.524504 6.151328 36 H 2.940041 4.261534 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951594 8.567900 7.305636 6.341102 42 H 11.858778 12.839066 12.658866 11.460851 10.359850 43 H 11.003305 12.152293 12.248396 11.207921 9.956676 44 H 7.009013 8.164339 8.485000 7.726767 6.498031 45 H 5.334359 6.431896 6.740050 6.042475 4.861821 46 H 6.414723 7.393658 7.255680 6.089235 4.861911 47 H 6.811118 7.960440 8.092359 7.110094 5.798274 48 H 7.818086 8.910454 8.888923 7.764455 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507449 5.412420 6.187829 6.973168 7.047659 33 H 3.029297 3.508517 3.875981 3.858781 3.417016 34 H 3.192591 3.612347 4.998958 5.878807 5.632100 35 H 2.761855 4.048069 5.009111 5.062304 4.101965 36 H 7.271818 8.289981 9.586968 10.019022 9.199554 37 H 8.272377 9.073420 10.446802 11.099640 10.461935 38 H 9.975288 10.539647 11.924939 12.764271 12.310589 39 H 8.075289 8.096891 9.379056 10.520086 10.510197 40 H 5.840314 6.067426 7.410460 8.422171 8.265159 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960287 4.030873 45 H 3.453172 4.465113 5.683956 6.108611 5.413787 46 H 3.330037 3.685496 4.786095 5.491255 5.257747 47 H 4.009213 4.748958 5.679619 6.002479 5.433567 48 H 2.665093 3.207617 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363942 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985344 4.936065 0.000000 35 H 2.822179 7.099968 4.713914 3.478381 0.000000 36 H 7.829335 8.731689 8.488300 5.171525 5.219350 37 H 9.082479 8.325365 9.186837 5.558749 6.815434 38 H 10.966880 9.045850 10.806730 6.942835 8.936766 39 H 9.374312 7.323452 9.420874 4.961540 8.060674 40 H 7.073783 6.435374 7.515584 2.703063 5.604241 41 H 3.371247 5.057735 4.093712 3.176218 4.531418 42 H 3.392061 7.730300 4.620837 6.934221 6.071492 43 H 2.137772 7.852118 3.940481 6.552809 4.572804 44 H 2.797302 5.163312 2.684348 3.641834 2.564983 45 H 4.096393 4.613529 3.793068 2.552806 3.055598 46 H 4.260119 7.310130 6.158541 2.615642 3.063795 47 H 4.433352 8.529829 6.745890 3.862469 2.517341 48 H 3.079645 7.765031 5.621505 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732051 9.991653 7.243291 5.377500 42 H 11.087154 12.184164 13.834861 11.494647 9.442894 43 H 9.714902 11.114572 13.068604 11.478552 9.188254 44 H 5.966040 7.011620 8.965307 8.253381 6.074663 45 H 4.771275 5.428297 7.243957 6.627355 4.575164 46 H 5.814004 6.860873 8.424754 6.308695 3.967782 47 H 5.432692 7.011851 8.900486 7.515387 5.117035 48 H 6.732078 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956899 4.509774 0.000000 45 H 4.539680 7.164238 6.067639 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916980 6.925728 6.014430 4.911442 4.844896 48 H 3.563073 5.188435 4.586212 4.420225 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678028227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133965351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000020 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 706. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000215 -0.000003013 -0.000001876 2 9 -0.000000513 -0.000001554 -0.000001041 3 9 0.000002188 0.000002630 0.000001250 4 8 0.000000609 0.000000854 0.000000080 5 7 -0.000001909 0.000000920 0.000000564 6 7 -0.000002087 0.000001418 0.000001510 7 7 -0.000002989 0.000002094 0.000001633 8 7 0.000000287 -0.000000826 -0.000000594 9 7 0.000000085 0.000001988 0.000001198 10 6 -0.000002753 0.000002134 0.000002119 11 6 -0.000002534 0.000001276 0.000001302 12 6 -0.000001450 -0.000000540 -0.000000017 13 6 0.000000166 -0.000000096 -0.000000159 14 6 0.000000755 -0.000001341 -0.000000901 15 6 0.000002292 -0.000001065 -0.000001042 16 6 0.000000379 -0.000001763 -0.000001187 17 6 -0.000000387 -0.000002506 -0.000001639 18 6 0.000000077 -0.000001466 -0.000000827 19 6 0.000000232 0.000001331 0.000000956 20 6 0.000000032 -0.000000650 -0.000000387 21 6 -0.000000711 -0.000001046 -0.000000675 22 6 -0.000000552 -0.000000415 -0.000000147 23 6 -0.000000085 0.000000767 0.000000465 24 6 0.000000756 0.000001090 0.000000494 25 6 0.000000764 0.000000399 0.000000143 26 6 0.000000579 0.000000125 0.000000099 27 6 0.000001232 0.000001246 0.000000565 28 6 0.000001288 0.000001599 0.000000890 29 6 0.000001184 0.000000869 0.000000307 30 6 0.000000516 -0.000000228 -0.000000241 31 6 0.000000046 -0.000000511 -0.000000355 32 1 -0.000002950 0.000003073 0.000002488 33 1 -0.000002236 0.000000695 0.000000936 34 1 0.000000549 0.000000388 0.000000297 35 1 0.000000355 -0.000001995 -0.000001311 36 1 -0.000000651 -0.000003151 -0.000001851 37 1 -0.000001298 -0.000001867 -0.000000963 38 1 -0.000001220 -0.000000679 -0.000000217 39 1 0.000001375 0.000001909 0.000000997 40 1 0.000001315 0.000000691 0.000000211 41 1 0.000001457 0.000001833 0.000000933 42 1 0.000001351 0.000001143 0.000000516 43 1 0.000000138 -0.000000813 -0.000000546 44 1 -0.000001803 -0.000001025 -0.000000334 45 1 -0.000001689 -0.000000550 -0.000000043 46 1 0.000002710 -0.000000437 -0.000000770 47 1 0.000002714 -0.000001969 -0.000001742 48 1 0.000002597 -0.000000963 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000063 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= 2.36D-11 DEPred=-9.77D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00295 0.00336 0.00463 0.00665 Eigenvalues --- 0.00872 0.00962 0.01484 0.01561 0.01653 Eigenvalues --- 0.01808 0.01899 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02191 Eigenvalues --- 0.02196 0.02206 0.02216 0.02224 0.02233 Eigenvalues --- 0.02235 0.02240 0.02252 0.02289 0.02439 Eigenvalues --- 0.02486 0.02549 0.03114 0.03374 0.04683 Eigenvalues --- 0.04782 0.04900 0.05243 0.05475 0.05550 Eigenvalues --- 0.05636 0.06026 0.06200 0.06724 0.07242 Eigenvalues --- 0.07275 0.08455 0.08492 0.09375 0.12651 Eigenvalues --- 0.14946 0.15724 0.15740 0.15912 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16018 0.16096 0.16171 0.16847 0.18474 Eigenvalues --- 0.19192 0.20537 0.21256 0.22013 0.22140 Eigenvalues --- 0.22620 0.22957 0.23383 0.23656 0.23959 Eigenvalues --- 0.24261 0.24725 0.24964 0.24969 0.24991 Eigenvalues --- 0.25172 0.25520 0.25817 0.26008 0.26987 Eigenvalues --- 0.27879 0.28520 0.29623 0.30157 0.30468 Eigenvalues --- 0.31773 0.33438 0.34382 0.34454 0.34542 Eigenvalues --- 0.34600 0.34769 0.34895 0.34966 0.35293 Eigenvalues --- 0.35360 0.35390 0.35418 0.35433 0.35460 Eigenvalues --- 0.35666 0.35914 0.35958 0.36540 0.37104 Eigenvalues --- 0.40643 0.41381 0.42080 0.42302 0.42503 Eigenvalues --- 0.42923 0.43753 0.45374 0.46137 0.46439 Eigenvalues --- 0.46697 0.46944 0.47147 0.47303 0.47604 Eigenvalues --- 0.47850 0.48215 0.49551 0.50884 0.52290 Eigenvalues --- 0.52547 0.54189 0.54608 0.56051 0.59441 Eigenvalues --- 0.63883 0.67396 1.25843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.25227676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37444809D-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 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 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2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 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0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.246225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796717 2.824217 3 9 0 2.463640 9.476475 0.054197 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083064 11.159944 5.095571 6 7 0 2.108607 10.875456 5.924742 7 7 0 2.701051 12.489808 4.454097 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815001 4.264350 11.912642 10 6 0 3.051115 11.699784 5.501917 11 6 0 1.454265 12.114831 4.224519 12 6 0 -0.144479 10.404086 5.144578 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387659 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519676 7.874208 5.800050 17 6 0 -2.201418 7.296701 8.061924 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016110 4.736560 11.211093 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089848 6.417358 10.052414 22 6 0 0.857282 5.852927 10.892012 23 6 0 2.034551 5.316108 10.349396 24 6 0 2.251878 5.351113 8.964618 25 6 0 1.295171 5.914852 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323564 2.033323 28 6 0 1.350487 9.800574 0.738711 29 6 0 0.394070 10.599762 0.128401 30 6 0 -0.749449 10.926331 0.851614 31 6 0 -0.894095 10.448235 2.145015 32 1 0 4.024325 11.735889 5.972617 33 1 0 0.793104 12.501571 3.462199 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242517 8.956699 4.125366 36 1 0 -2.739548 7.104386 8.979592 37 1 0 -0.985676 6.851920 10.484635 38 1 0 0.697502 5.832501 11.965097 39 1 0 3.163857 4.934736 8.549107 40 1 0 1.454589 5.937101 7.061522 41 1 0 1.972570 8.706203 2.480964 42 1 0 0.543266 10.955757 -0.885248 43 1 0 -1.529946 11.547876 0.425553 44 1 0 -0.974897 11.057106 4.874060 45 1 0 -0.276498 10.078917 6.177714 46 1 0 -0.498332 6.482901 3.651044 47 1 0 -2.273693 6.494701 3.601346 48 1 0 -1.346460 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241504 4.796018 0.000000 5 N 5.414206 3.858132 5.491404 2.827826 0.000000 6 N 5.917875 5.159315 6.045370 3.047657 1.349146 7 N 7.604106 5.268626 5.338133 4.416497 2.190414 8 N 2.553794 5.229302 7.394496 2.727037 4.351493 9 N 9.344855 12.619550 13.023638 8.918792 10.073983 10 C 7.198374 5.800423 5.913196 3.990473 2.080810 11 C 6.559018 3.966083 5.036998 3.753283 1.344743 12 C 4.052468 3.005792 5.794371 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900308 2.441652 3.831606 15 C 3.744806 3.803000 5.648886 2.946806 5.025138 16 C 1.735294 4.200164 7.172788 2.922469 4.250483 17 C 1.714943 6.302274 9.520392 4.940307 5.874667 18 C 2.541743 6.310381 8.754560 4.026056 5.293266 19 C 8.184122 11.505264 12.134594 7.885957 9.077231 20 C 3.979970 7.583788 9.424357 4.683585 5.987957 21 C 4.700469 8.667725 10.763031 5.996165 6.959750 22 C 6.075080 9.888218 11.539876 6.874581 7.862196 23 C 6.759610 10.151812 11.112331 6.676527 7.915707 24 C 6.290314 9.249872 9.821357 5.529445 7.076592 25 C 4.973015 7.936106 8.907135 4.400267 6.065417 26 C 5.254804 2.375983 3.627868 2.357660 2.958239 27 C 6.423555 3.626439 2.351181 2.647254 3.572699 28 C 7.602491 4.082157 1.346369 4.033693 4.571830 29 C 7.848439 3.620342 2.355929 4.946532 5.045919 30 C 6.926562 2.346919 3.614125 4.796943 4.628591 31 C 5.593915 1.355657 4.073110 3.684525 3.622357 32 H 7.993140 6.874628 6.524446 4.708024 3.122810 33 H 6.729285 3.345975 4.853492 4.245971 2.133529 34 H 4.077171 4.769231 5.746971 0.978843 3.236522 35 H 2.858949 2.265105 6.244398 3.361204 4.105493 36 H 2.451057 7.214417 10.600126 6.001663 6.793050 37 H 4.426903 8.677654 11.295136 6.499868 7.202830 38 H 6.776671 10.749580 12.580435 7.893365 8.701763 39 H 7.115665 9.692852 9.658219 5.725041 7.416860 40 H 4.911200 7.321504 7.915047 3.567335 5.592949 41 H 6.561676 4.514853 2.593004 2.248522 3.694352 42 H 8.887260 4.508548 2.599744 5.991392 6.008600 43 H 7.368476 2.559787 4.514126 5.766984 5.365387 44 H 4.108776 2.313049 6.128052 3.364909 2.072401 45 H 3.472707 3.844663 6.735634 2.717750 2.046475 46 H 4.221849 4.646619 5.538238 2.604044 5.144142 47 H 3.518550 4.379328 6.626883 3.933247 5.938436 48 H 4.646062 3.475218 4.927557 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389520 0.000000 9 N 9.081489 11.159254 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847162 0.000000 11 C 2.203400 1.322039 5.621474 11.238788 2.086609 12 C 2.430482 3.595002 3.343613 9.958942 3.466748 13 C 3.268459 4.342348 2.936243 9.932593 4.233657 14 C 4.599275 5.839086 2.466981 10.019225 5.691016 15 C 5.704416 6.833291 3.156344 10.327313 6.707201 16 C 4.710358 6.397647 1.304286 8.879957 5.967918 17 C 5.995944 8.001186 2.305011 7.760186 7.316411 18 C 5.206655 7.320448 1.376170 6.856125 6.510846 19 C 8.152001 10.289272 6.471223 1.163349 9.004577 20 C 5.574101 7.803868 2.454857 5.389471 6.796532 21 C 6.461077 8.718080 3.724408 4.831536 7.647006 22 C 7.173938 9.428384 4.867729 3.509040 8.249350 23 C 7.105589 9.309176 5.075066 2.592284 8.079776 24 C 6.307118 8.456212 4.238823 3.509309 7.275624 25 C 5.490993 7.664839 2.858262 4.832212 6.593765 26 C 3.957316 4.230377 4.394375 11.253222 4.541353 27 C 4.286089 4.257656 5.157089 11.402458 4.592484 28 C 5.350237 4.781223 6.512012 12.711426 5.402524 29 C 6.050885 5.254149 7.185998 13.809726 6.094637 30 C 5.823032 5.227647 6.663084 13.695347 6.055397 31 C 4.846140 4.735500 5.331358 12.482890 5.329151 32 H 2.100622 2.150663 6.334501 9.547335 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242912 4.991487 1.871943 8.084207 4.357464 35 H 5.084453 6.085210 3.317764 10.924895 6.118982 36 H 6.859860 8.892862 3.349004 7.722092 8.169681 37 H 6.823199 9.041301 4.065998 5.637483 8.038964 38 H 7.994279 10.234699 5.828121 3.490079 9.040863 39 H 6.579741 8.605952 4.881072 3.490956 7.420509 40 H 5.109536 7.161725 2.511449 5.648274 6.179788 41 H 4.072318 4.328927 4.902362 10.586839 4.387590 42 H 6.988040 5.959694 8.262317 14.807605 6.902084 43 H 6.628144 5.917578 7.425748 14.614083 6.839493 44 H 3.262656 3.967569 4.052657 10.891570 4.125047 45 H 2.527290 4.201077 2.745479 9.134493 3.762568 46 H 5.591097 6.853020 2.959147 9.580230 6.575726 47 H 6.617684 7.836873 3.472864 10.541551 7.684962 48 H 6.028988 6.810040 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732625 4.781310 3.914690 4.691848 18 C 6.619404 4.331683 4.226573 3.661959 4.345280 19 C 10.280587 8.883287 8.850661 8.888980 9.228017 20 C 7.320901 5.299317 5.225561 4.916104 5.463686 21 C 8.295170 6.323277 6.462108 6.129651 6.763749 22 C 9.166422 7.399295 7.522802 7.323881 7.871965 23 C 9.169160 7.597751 7.555083 7.514610 7.902885 24 C 8.297747 6.772575 6.532898 6.569573 6.831094 25 C 7.331488 5.582446 5.284263 5.209783 5.523495 26 C 3.187096 2.502824 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048797 4.347016 5.135730 5.138186 30 C 4.200640 4.366723 3.844402 4.425720 4.666269 31 C 3.551996 3.092127 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821325 34 H 4.364521 2.663456 1.921355 2.472200 3.049017 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081049 5.685925 5.840132 4.953269 5.697664 37 H 8.534670 6.468516 6.753656 6.299215 7.052494 38 H 9.997845 8.253957 8.482717 8.257845 8.857758 39 H 8.554445 7.242216 6.880403 7.045089 7.164563 40 H 6.798009 5.117191 4.578752 4.582200 4.735995 41 H 3.863595 3.802571 2.722949 3.875165 3.838185 42 H 5.318184 6.093943 5.431337 6.189490 6.109523 43 H 4.864061 5.049452 4.694523 5.099558 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214310 6.515925 10.419083 7.308474 28 C 6.129100 8.515565 7.875227 11.751142 8.693058 29 C 6.577132 8.977056 8.523975 12.809305 9.494952 30 C 5.864786 8.201889 7.933824 12.641658 9.044854 31 C 4.514005 6.830158 6.574579 11.406433 7.713091 32 H 6.758573 7.926630 7.031024 8.800496 7.105359 33 H 5.676882 7.564079 7.156315 11.192967 8.008634 34 H 2.412663 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889205 7.110273 6.236282 9.646875 6.839744 42 H 7.644925 10.048575 9.603941 13.824429 10.567568 43 H 6.510081 8.765701 8.639047 13.542102 9.826072 44 H 3.359327 5.080105 4.953210 9.799767 6.063425 45 H 2.559075 3.872504 3.486169 8.044685 4.415593 46 H 2.756284 4.797773 4.168815 8.517943 5.050222 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057426 6.989170 28 C 10.013280 10.904893 10.627495 9.395518 8.354356 29 C 10.780199 11.772949 11.622259 10.444065 9.319512 30 C 10.267455 11.363565 11.376868 10.291348 9.073674 31 C 8.911887 10.034647 10.110765 9.076606 7.823993 32 H 7.864982 8.296979 8.020535 7.270419 6.782715 33 H 9.012668 9.970492 10.030232 9.139676 8.091020 34 H 5.029853 5.920565 5.767982 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567894 7.305642 6.341110 42 H 11.858767 12.839055 12.658863 11.460857 10.359858 43 H 11.003297 12.152287 12.248397 11.207930 9.956686 44 H 7.008988 8.164319 8.484995 7.726778 6.498042 45 H 5.334337 6.431878 6.740047 6.042487 4.861836 46 H 6.414724 7.393658 7.255675 6.089225 4.861901 47 H 6.811125 7.960445 8.092356 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412383 6.187780 6.973119 7.047622 33 H 3.029315 3.508548 3.876009 3.858797 3.417017 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289978 9.586967 10.019022 9.199554 37 H 8.272358 9.073399 10.446782 11.099621 10.461917 38 H 9.975274 10.539629 11.924921 12.764255 12.310576 39 H 8.075306 8.096906 9.379071 10.520101 10.510212 40 H 5.840335 6.067447 7.410479 8.422189 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960294 4.030881 45 H 3.453172 4.465108 5.683952 6.108611 5.413791 46 H 3.330039 3.685502 4.786102 5.491260 5.257750 47 H 4.009215 4.748964 5.679627 6.002486 5.433571 48 H 2.665095 3.207624 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936089 0.000000 35 H 2.822182 7.099968 4.713905 3.478381 0.000000 36 H 7.829334 8.731707 8.488278 5.171523 5.219350 37 H 9.082462 8.325357 9.186796 5.558733 6.815427 38 H 10.966868 9.045859 10.806707 6.942824 8.936761 39 H 9.374328 7.323550 9.420939 4.961557 8.060679 40 H 7.073803 6.435464 7.515647 2.703090 5.604246 41 H 3.371247 5.057701 4.093749 3.176214 4.531420 42 H 3.392062 7.730245 4.620850 6.934218 6.071497 43 H 2.137771 7.852082 3.940471 6.552809 4.572808 44 H 2.797309 5.163313 2.684336 3.641833 2.564978 45 H 4.096398 4.613535 3.793062 2.552805 3.055607 46 H 4.260120 7.310131 6.158560 2.615637 3.063795 47 H 4.433354 8.529831 6.745895 3.862466 2.517341 48 H 3.079646 7.765020 5.621517 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732029 9.991634 7.243306 5.377522 42 H 11.087155 12.184145 13.834844 11.494661 9.442912 43 H 9.714902 11.114556 13.068592 11.478568 9.188271 44 H 5.966019 7.011580 8.965278 8.253403 6.074689 45 H 4.771265 5.428260 7.243930 6.627378 4.575196 46 H 5.814010 6.860877 8.424756 6.308681 3.967765 47 H 5.432703 7.011865 8.900496 7.515369 5.117013 48 H 6.732084 8.111646 9.907445 8.018068 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956906 4.509784 0.000000 45 H 4.539671 7.164237 6.067646 1.773169 0.000000 46 H 3.523850 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925736 6.014433 4.911437 4.844901 48 H 3.563080 5.188443 4.586215 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676995553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132932565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 853. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 853. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000297 -0.000003016 -0.000001863 2 9 -0.000000408 -0.000001647 -0.000000843 3 9 0.000002151 0.000002610 0.000001266 4 8 0.000000681 0.000000647 0.000000542 5 7 -0.000002178 0.000000761 0.000000996 6 7 -0.000002264 0.000001437 0.000001119 7 7 -0.000002725 0.000002316 0.000001971 8 7 0.000000385 -0.000000896 -0.000000681 9 7 0.000000074 0.000001997 0.000001178 10 6 -0.000002719 0.000002278 0.000001999 11 6 -0.000002340 0.000000829 0.000001052 12 6 -0.000001399 -0.000000309 0.000000003 13 6 0.000000080 -0.000000123 -0.000000179 14 6 0.000000780 -0.000001236 -0.000001005 15 6 0.000002298 -0.000001137 -0.000001165 16 6 0.000000517 -0.000001629 -0.000000998 17 6 -0.000000335 -0.000002564 -0.000001551 18 6 0.000000071 -0.000001358 -0.000000925 19 6 0.000000329 0.000001269 0.000001089 20 6 0.000000012 -0.000000689 -0.000000480 21 6 -0.000000702 -0.000001059 -0.000000589 22 6 -0.000000852 -0.000000325 -0.000000078 23 6 0.000000048 0.000000720 0.000000335 24 6 0.000000814 0.000001126 0.000000408 25 6 0.000000700 0.000000451 0.000000127 26 6 0.000000408 0.000000222 -0.000000017 27 6 0.000001172 0.000001263 0.000000606 28 6 0.000001456 0.000001592 0.000000761 29 6 0.000001130 0.000000871 0.000000305 30 6 0.000000429 -0.000000218 -0.000000183 31 6 0.000000149 -0.000000552 -0.000000305 32 1 -0.000002999 0.000003071 0.000002486 33 1 -0.000002306 0.000000716 0.000000811 34 1 0.000000599 0.000000439 0.000000196 35 1 0.000000332 -0.000001953 -0.000001347 36 1 -0.000000729 -0.000003146 -0.000001886 37 1 -0.000001294 -0.000001924 -0.000000956 38 1 -0.000001233 -0.000000713 -0.000000183 39 1 0.000001412 0.000001937 0.000000987 40 1 0.000001355 0.000000722 0.000000227 41 1 0.000001445 0.000001860 0.000000886 42 1 0.000001367 0.000001149 0.000000470 43 1 0.000000156 -0.000000811 -0.000000547 44 1 -0.000001886 -0.000001000 -0.000000354 45 1 -0.000001719 -0.000000664 -0.000000132 46 1 0.000002709 -0.000000427 -0.000000758 47 1 0.000002727 -0.000001922 -0.000001711 48 1 0.000002598 -0.000000963 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000064 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= 1.18D-11 DEPred=-1.25D-11 R=-9.49D-01 Trust test=-9.49D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00276 0.00318 0.00434 0.00771 Eigenvalues --- 0.00864 0.00956 0.01445 0.01582 0.01655 Eigenvalues --- 0.01809 0.01897 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02155 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02232 Eigenvalues --- 0.02234 0.02242 0.02251 0.02289 0.02440 Eigenvalues --- 0.02482 0.02524 0.03130 0.03415 0.04678 Eigenvalues --- 0.04778 0.04890 0.05253 0.05489 0.05558 Eigenvalues --- 0.05636 0.06046 0.06221 0.06745 0.07256 Eigenvalues --- 0.07358 0.08460 0.08497 0.09352 0.12696 Eigenvalues --- 0.15192 0.15718 0.15753 0.15930 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16019 0.16102 0.16172 0.16908 0.18519 Eigenvalues --- 0.19361 0.20469 0.21302 0.22018 0.22100 Eigenvalues --- 0.22598 0.22950 0.23408 0.23643 0.23975 Eigenvalues --- 0.24243 0.24725 0.24959 0.24974 0.24993 Eigenvalues --- 0.25185 0.25554 0.25815 0.25992 0.27004 Eigenvalues --- 0.27633 0.28790 0.29619 0.30154 0.30506 Eigenvalues --- 0.31831 0.33445 0.34398 0.34462 0.34587 Eigenvalues --- 0.34605 0.34768 0.34908 0.34959 0.35293 Eigenvalues --- 0.35361 0.35390 0.35415 0.35432 0.35462 Eigenvalues --- 0.35666 0.35913 0.35967 0.36538 0.37146 Eigenvalues --- 0.40984 0.41358 0.41995 0.42308 0.42566 Eigenvalues --- 0.42984 0.43820 0.45373 0.46133 0.46448 Eigenvalues --- 0.46778 0.46970 0.47143 0.47350 0.47629 Eigenvalues --- 0.47880 0.48313 0.49551 0.51273 0.52402 Eigenvalues --- 0.52481 0.54195 0.54625 0.56090 0.59475 Eigenvalues --- 0.64139 0.67480 1.25921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.39212755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08795710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 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 0.000203 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.268996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984239 6.706256 2 9 0 -2.014385 10.796733 2.824227 3 9 0 2.463605 9.476448 0.054168 4 8 0 1.049204 8.394204 4.507263 5 7 0 1.083080 11.159933 5.095578 6 7 0 2.108597 10.875450 5.924782 7 7 0 2.701102 12.489762 4.454118 8 7 0 -0.529422 7.361512 6.476581 9 7 0 3.815010 4.264378 11.912648 10 6 0 3.051127 11.699757 5.501964 11 6 0 1.454319 12.114794 4.224512 12 6 0 -0.144475 10.404094 5.144573 13 6 0 -0.084111 9.167660 4.204788 14 6 0 -1.387661 8.321998 4.372563 15 6 0 -1.376617 7.099734 3.447345 16 6 0 -1.519675 7.874216 5.800050 17 6 0 -2.201423 7.296687 8.061916 18 6 0 -0.888164 7.035729 7.764608 19 6 0 3.016117 4.736583 11.211097 20 6 0 0.111776 6.450670 8.664172 21 6 0 -0.089872 6.417316 10.052408 22 6 0 0.857260 5.852891 10.892008 23 6 0 2.034557 5.316125 10.349398 24 6 0 2.251909 5.351178 8.964625 25 6 0 1.295199 5.914910 8.134213 26 6 0 0.062795 9.644543 2.768809 27 6 0 1.203573 9.323556 2.033308 28 6 0 1.350461 9.800559 0.738692 29 6 0 0.394044 10.599752 0.128389 30 6 0 -0.749465 10.926333 0.851611 31 6 0 -0.894102 10.448243 2.145016 32 1 0 4.024325 11.735858 5.972691 33 1 0 0.793183 12.501526 3.462165 34 1 0 0.850100 7.942051 5.352277 35 1 0 -2.242518 8.956711 4.125369 36 1 0 -2.739557 7.104363 8.979580 37 1 0 -0.985722 6.851835 10.484625 38 1 0 0.697460 5.832427 11.965089 39 1 0 3.163909 4.934843 8.549118 40 1 0 1.454637 5.937195 7.061532 41 1 0 1.972553 8.706190 2.480943 42 1 0 0.543233 10.955743 -0.885263 43 1 0 -1.529961 11.547883 0.425556 44 1 0 -0.974883 11.057125 4.874050 45 1 0 -0.276506 10.078926 6.177707 46 1 0 -0.498341 6.482909 3.651040 47 1 0 -2.273702 6.494713 3.601350 48 1 0 -1.346472 7.412731 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733745 5.428515 0.000000 4 O 4.622003 4.241501 4.796023 0.000000 5 N 5.414219 3.858139 5.491429 2.827812 0.000000 6 N 5.917867 5.159322 6.045440 3.047663 1.349146 7 N 7.604120 5.268653 5.338167 4.416468 2.190414 8 N 2.553794 5.229297 7.394495 2.727036 4.351475 9 N 9.344856 12.619544 13.023652 8.918793 10.073955 10 C 7.198371 5.800443 5.913271 3.990464 2.080810 11 C 6.559042 3.966104 5.036993 3.753246 1.344743 12 C 4.052486 3.005783 5.794379 2.422951 1.442423 13 C 4.016685 2.878504 4.879944 1.405037 2.474872 14 C 2.853981 2.985707 5.900300 2.441653 3.831604 15 C 3.744795 3.803003 5.648869 2.946809 5.025136 16 C 1.735293 4.200162 7.172784 2.922469 4.250476 17 C 1.714943 6.302277 9.520393 4.940311 5.874673 18 C 2.541743 6.310379 8.754562 4.026058 5.293258 19 C 8.184124 11.505258 12.134606 7.885958 9.077204 20 C 3.979970 7.583784 9.424362 4.683587 5.987942 21 C 4.700468 8.667736 10.763054 5.996183 6.959770 22 C 6.075079 9.888225 11.539900 6.874597 7.862206 23 C 6.759611 10.151807 11.112342 6.676528 7.915682 24 C 6.290316 9.249855 9.821350 5.529428 7.076533 25 C 4.973017 7.936088 8.907124 4.400247 6.065358 26 C 5.254807 2.375982 3.627867 2.357662 2.958250 27 C 6.423555 3.626439 2.351181 2.647259 3.572716 28 C 7.602489 4.082158 1.346369 4.033698 4.571854 29 C 7.848437 3.620342 2.355929 4.946536 5.045943 30 C 6.926561 2.346919 3.614125 4.796945 4.628611 31 C 5.593918 1.355658 4.073110 3.684525 3.622371 32 H 7.993128 6.874649 6.524546 4.708023 3.122810 33 H 6.729323 3.346000 4.853437 4.245924 2.133529 34 H 4.077173 4.769227 5.746976 0.978843 3.236502 35 H 2.858950 2.265104 6.244389 3.361204 4.105496 36 H 2.451055 7.214419 10.600126 6.001668 6.793061 37 H 4.426900 8.677677 11.295171 6.499899 7.202880 38 H 6.776669 10.749595 12.580469 7.893389 8.701793 39 H 7.115668 9.692825 9.658198 5.725010 7.416774 40 H 4.911206 7.321474 7.915016 3.567290 5.592855 41 H 6.561676 4.514852 2.593004 2.248529 3.694365 42 H 8.887256 4.508549 2.599744 5.991396 6.008627 43 H 7.368475 2.559788 4.514127 5.766985 5.365407 44 H 4.108810 2.313037 6.128051 3.364909 2.072404 45 H 3.472717 3.844645 6.735645 2.717752 2.046473 46 H 4.221839 4.646621 5.538220 2.604047 5.144136 47 H 3.518531 4.379332 6.626864 3.933249 5.938433 48 H 4.646052 3.475223 4.927537 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428474 6.389491 0.000000 9 N 9.081446 11.159185 7.616899 0.000000 10 C 1.321597 1.358164 5.708815 9.847093 0.000000 11 C 2.203400 1.322040 5.621453 11.238743 2.086609 12 C 2.430480 3.595003 3.343611 9.958940 3.466748 13 C 3.268469 4.342343 2.936242 9.932594 4.233662 14 C 4.599273 5.839083 2.466981 10.019228 5.691014 15 C 5.704422 6.833285 3.156349 10.327322 6.707204 16 C 4.710342 6.397637 1.304286 8.879958 5.967901 17 C 5.995928 8.001187 2.305011 7.760187 7.316396 18 C 5.206629 7.320427 1.376170 6.856126 6.510816 19 C 8.151957 10.289208 6.471224 1.163349 9.004510 20 C 5.574067 7.803832 2.454857 5.389472 6.796488 21 C 6.461077 8.718084 3.724412 4.831536 7.646998 22 C 7.173930 9.428374 4.867732 3.509041 8.249331 23 C 7.105547 9.309118 5.075067 2.592284 8.079714 24 C 6.307040 8.456112 4.238821 3.509310 7.275521 25 C 5.490916 7.664747 2.858258 4.832212 6.593668 26 C 3.957347 4.230390 4.394374 11.253225 4.541384 27 C 4.286142 4.257673 5.157089 11.402467 4.592533 28 C 5.350298 4.781258 6.512011 12.711436 5.402590 29 C 6.050939 5.254197 7.185996 13.809733 6.094704 30 C 5.823072 5.227693 6.663081 13.695350 6.055450 31 C 4.846167 4.735530 5.331356 12.482891 5.329186 32 H 2.100622 2.150664 6.334463 9.547247 1.081666 33 H 3.230931 2.150410 6.103747 12.181654 3.146732 34 H 3.242901 4.991451 1.871942 8.084209 4.357440 35 H 5.084451 6.085220 3.317764 10.924896 6.118986 36 H 6.859846 8.892869 3.349004 7.722095 8.169668 37 H 6.823229 9.041345 4.066005 5.637482 8.038993 38 H 7.994291 10.234714 5.828126 3.490078 9.040867 39 H 6.579638 8.605813 4.881068 3.490958 7.420372 40 H 5.109425 7.161593 2.511442 5.648274 6.179656 41 H 4.072373 4.328928 4.902363 10.586850 4.387634 42 H 6.988099 5.959749 8.262314 14.807614 6.902157 43 H 6.628179 5.917630 7.425745 14.614084 6.839544 44 H 3.262651 3.967576 4.052665 10.891572 4.125047 45 H 2.527278 4.201076 2.745474 9.134496 3.762560 46 H 5.591103 6.853003 2.959154 9.580242 6.575723 47 H 6.617683 7.836868 3.472867 10.541559 7.684961 48 H 6.029004 6.810043 4.157535 11.270983 6.880182 11 12 13 14 15 11 C 0.000000 12 C 2.515780 0.000000 13 C 3.324568 1.554223 0.000000 14 C 4.741737 2.544924 1.562861 0.000000 15 C 5.811111 3.913765 2.553548 1.532997 0.000000 16 C 5.413821 2.953152 2.505734 1.501883 2.481030 17 C 7.162700 4.732643 4.781316 3.914690 4.691840 18 C 6.619396 4.331690 4.226577 3.661960 4.345278 19 C 10.280544 8.883285 8.850663 8.888982 9.228025 20 C 7.320881 5.299322 5.225563 4.916105 5.463687 21 C 8.295188 6.323308 6.462127 6.129658 6.763746 22 C 9.166428 7.399320 7.522817 7.323886 7.871964 23 C 9.169122 7.597751 7.555085 7.514612 7.902892 24 C 8.297669 6.772549 6.532884 6.569571 6.831107 25 C 7.331415 5.582417 5.284246 5.209781 5.523507 26 C 3.187091 2.502825 1.520208 2.534753 3.001395 27 C 3.557423 3.558759 2.529379 3.631766 3.688125 28 C 4.185381 4.691575 3.804258 4.784191 4.697682 29 C 4.494192 5.048800 4.347016 5.135723 5.138175 30 C 4.200662 4.366722 3.844401 4.425715 4.666263 31 C 3.552011 3.092124 2.557076 3.118731 3.625106 32 H 3.131238 4.454017 5.157554 6.595790 7.552562 33 H 1.080664 2.847616 3.526442 4.801391 5.821306 34 H 4.364484 2.663453 1.921354 2.472200 3.049021 35 H 4.863118 2.745083 2.170145 1.093045 2.158209 36 H 8.081070 5.685944 5.840140 4.953268 5.697653 37 H 8.534727 6.468571 6.753688 6.299225 7.052487 38 H 9.997875 8.253995 8.482741 8.257853 8.857754 39 H 8.554333 7.242171 6.880376 7.045084 7.164580 40 H 6.797898 5.117136 4.578716 4.582193 4.736015 41 H 3.863571 3.802579 2.722951 3.875160 3.838173 42 H 5.318203 6.093946 5.431337 6.189483 6.109511 43 H 4.864091 5.049450 4.694522 5.099554 5.379661 44 H 2.727927 1.090509 2.193505 2.811191 4.225851 45 H 3.309907 1.091116 2.181703 2.753181 4.188162 46 H 5.988312 4.210885 2.772383 2.166502 1.092398 47 H 6.772871 4.711519 3.507577 2.172282 1.092946 48 H 5.768974 4.233592 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032161 2.500746 3.716799 1.403201 22 C 5.971902 4.410159 3.771769 2.451250 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797189 24 C 5.532188 4.942879 3.760028 2.451200 2.424731 25 C 4.148580 3.760439 2.481918 3.717154 1.402991 26 C 3.850544 6.217402 5.715614 10.202079 6.705112 27 C 4.868779 7.214313 6.515928 10.419091 7.308478 28 C 6.129097 8.515566 7.875229 11.751151 8.693063 29 C 6.577127 8.977056 8.523976 12.809311 9.494954 30 C 5.864783 8.201890 7.933824 12.641660 9.044855 31 C 4.514003 6.830161 6.574580 11.406433 7.713091 32 H 6.758552 7.926603 7.030984 8.800411 7.105303 33 H 5.676884 7.564107 7.156317 11.192932 8.008623 34 H 2.412662 4.131638 3.108428 7.020857 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824481 2.746879 2.727971 4.584405 2.163212 38 H 6.862383 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882385 4.631250 2.673440 3.409763 40 H 3.766952 4.026880 2.681383 4.593319 2.152995 41 H 4.889203 7.110276 6.236285 9.646885 6.839750 42 H 7.644920 10.048574 9.603941 13.824437 10.567571 43 H 6.510078 8.765702 8.639047 13.542103 9.826071 44 H 3.359342 5.080136 4.953228 9.799771 6.063438 45 H 2.559070 3.872518 3.486176 8.044688 4.415598 46 H 2.756284 4.797765 4.168815 8.517954 5.050225 47 H 2.702936 4.532663 4.420988 9.432998 5.596839 48 H 3.435156 5.726839 5.396892 10.189288 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403058 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968005 8.999675 8.949211 7.849416 6.649552 27 C 8.627004 9.520610 9.268624 8.057416 6.989156 28 C 10.013301 10.904914 10.627503 9.395508 8.354343 29 C 10.780218 11.772967 11.622264 10.444054 9.319498 30 C 10.267471 11.363579 11.376870 10.291335 9.073659 31 C 8.911903 10.034660 10.110765 9.076592 7.823978 32 H 7.864960 8.296945 8.020456 7.270300 6.782606 33 H 9.012696 9.970507 10.030203 9.139607 8.090955 34 H 5.029870 5.920579 5.767984 4.661195 3.470818 35 H 6.797956 8.064101 8.383661 7.524503 6.151327 36 H 2.940038 4.261532 5.278860 5.290427 4.290536 37 H 1.085434 2.135516 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413587 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144952 1.084694 41 H 8.174326 8.951603 8.567903 7.305633 6.341097 42 H 11.858785 12.839074 12.658869 11.460847 10.359845 43 H 11.003311 12.152299 12.248397 11.207916 9.956671 44 H 7.009027 8.164350 8.485001 7.726760 6.498023 45 H 5.334372 6.431907 6.740051 6.042465 4.861810 46 H 6.414722 7.393658 7.255684 6.089242 4.861918 47 H 6.811112 7.960436 8.092361 7.110101 5.798281 48 H 7.818085 8.910455 8.888926 7.764459 6.488298 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507465 5.412447 6.187865 6.973201 7.047685 33 H 3.029284 3.508496 3.875963 3.858772 3.417014 34 H 3.192591 3.612348 4.998958 5.878807 5.632099 35 H 2.761854 4.048066 5.009108 5.062301 4.101963 36 H 7.271820 8.289982 9.586969 10.019022 9.199554 37 H 8.272389 9.073433 10.446815 11.099652 10.461946 38 H 9.975299 10.539658 11.924952 12.764283 12.310599 39 H 8.075280 8.096882 9.379048 10.520077 10.510188 40 H 5.840301 6.067414 7.410448 8.422159 8.265148 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977531 4.907889 4.960287 4.030872 45 H 3.453172 4.465116 5.683960 6.108613 5.413787 46 H 3.330035 3.685491 4.786089 5.491249 5.257745 47 H 4.009211 4.748953 5.679612 6.002473 5.433564 48 H 2.665092 3.207612 3.966938 4.283542 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363959 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985338 4.936049 0.000000 35 H 2.822178 7.099970 4.713919 3.478380 0.000000 36 H 7.829337 8.731680 8.488315 5.171527 5.219350 37 H 9.082491 8.325371 9.186863 5.558760 6.815437 38 H 10.966889 9.045848 10.806746 6.942844 8.936768 39 H 9.374303 7.323394 9.420834 4.961532 8.060672 40 H 7.073773 6.435322 7.515544 2.703047 5.604239 41 H 3.371247 5.057762 4.093688 3.176219 4.531415 42 H 3.392061 7.730337 4.620829 6.934221 6.071488 43 H 2.137772 7.852142 3.940486 6.552809 4.572803 44 H 2.797301 5.163310 2.684357 3.641834 2.564987 45 H 4.096391 4.613524 3.793072 2.552804 3.055595 46 H 4.260118 7.310133 6.158527 2.615644 3.063795 47 H 4.433352 8.529830 6.745885 3.862470 2.517341 48 H 3.079645 7.765040 5.621496 3.717315 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304207 4.963918 4.307886 0.000000 40 H 4.757358 4.302266 4.962778 2.477747 0.000000 41 H 8.185482 8.732064 9.991666 7.243282 5.377487 42 H 11.087154 12.184176 13.834873 11.494639 9.442883 43 H 9.714903 11.114583 13.068614 11.478544 9.188244 44 H 5.966052 7.011643 8.965324 8.253366 6.074646 45 H 4.771283 5.428319 7.243973 6.627339 4.575143 46 H 5.814000 6.860870 8.424753 6.308704 3.967793 47 H 5.432684 7.011840 8.900480 7.515398 5.117050 48 H 6.732074 8.111643 9.907445 8.018084 5.634640 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956899 4.509773 0.000000 45 H 4.539684 7.164240 6.067638 1.773169 0.000000 46 H 3.523836 6.455166 6.092779 4.758812 4.400521 47 H 4.916973 6.925721 6.014429 4.911446 4.844893 48 H 3.563067 5.188428 4.586211 4.420228 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676337005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132274327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000033 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000162 -0.000003049 -0.000001829 2 9 -0.000000450 -0.000001557 -0.000001116 3 9 0.000002305 0.000002616 0.000001176 4 8 0.000000661 0.000000871 -0.000000149 5 7 -0.000002153 0.000001005 0.000000460 6 7 -0.000001840 0.000001477 0.000001571 7 7 -0.000002865 0.000001986 0.000001647 8 7 0.000000143 -0.000000724 -0.000000710 9 7 0.000000016 0.000002032 0.000001128 10 6 -0.000002727 0.000002148 0.000002123 11 6 -0.000002574 0.000001304 0.000001482 12 6 -0.000001507 -0.000000781 -0.000000131 13 6 0.000000190 0.000000038 -0.000000219 14 6 0.000000737 -0.000001401 -0.000000820 15 6 0.000002306 -0.000000941 -0.000000907 16 6 0.000000440 -0.000001891 -0.000001287 17 6 -0.000000551 -0.000002424 -0.000001730 18 6 0.000000114 -0.000001531 -0.000000697 19 6 0.000000242 0.000001330 0.000000958 20 6 0.000000063 -0.000000661 -0.000000281 21 6 -0.000000738 -0.000001020 -0.000000791 22 6 -0.000000287 -0.000000533 -0.000000225 23 6 -0.000000219 0.000000819 0.000000525 24 6 0.000000733 0.000001080 0.000000605 25 6 0.000000785 0.000000380 0.000000165 26 6 0.000000563 0.000000101 0.000000175 27 6 0.000001368 0.000001232 0.000000482 28 6 0.000001036 0.000001631 0.000001106 29 6 0.000001256 0.000000875 0.000000248 30 6 0.000000618 -0.000000256 -0.000000279 31 6 -0.000000142 -0.000000459 -0.000000285 32 1 -0.000002980 0.000003093 0.000002446 33 1 -0.000002274 0.000000737 0.000000924 34 1 0.000000587 0.000000272 0.000000466 35 1 0.000000337 -0.000001975 -0.000001313 36 1 -0.000000586 -0.000003158 -0.000001830 37 1 -0.000001299 -0.000001846 -0.000000956 38 1 -0.000001213 -0.000000667 -0.000000229 39 1 0.000001350 0.000001900 0.000001014 40 1 0.000001298 0.000000688 0.000000175 41 1 0.000001451 0.000001829 0.000000939 42 1 0.000001332 0.000001142 0.000000548 43 1 0.000000122 -0.000000816 -0.000000542 44 1 -0.000001814 -0.000000989 -0.000000409 45 1 -0.000001678 -0.000000484 0.000000018 46 1 0.000002708 -0.000000445 -0.000000778 47 1 0.000002698 -0.000002012 -0.000001763 48 1 0.000002599 -0.000000965 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000106 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= 5.59D-11 DEPred=-2.27D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00237 0.00295 0.00333 0.00457 0.00662 Eigenvalues --- 0.00874 0.00965 0.01489 0.01574 0.01653 Eigenvalues --- 0.01809 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02179 0.02192 Eigenvalues --- 0.02196 0.02206 0.02216 0.02224 0.02233 Eigenvalues --- 0.02238 0.02240 0.02262 0.02289 0.02439 Eigenvalues --- 0.02488 0.02563 0.03124 0.03425 0.04687 Eigenvalues --- 0.04787 0.04907 0.05249 0.05477 0.05545 Eigenvalues --- 0.05636 0.06036 0.06228 0.06708 0.07246 Eigenvalues --- 0.07270 0.08442 0.08506 0.09375 0.12640 Eigenvalues --- 0.14756 0.15719 0.15739 0.15912 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16019 0.16104 0.16154 0.16838 0.18499 Eigenvalues --- 0.19222 0.20518 0.21247 0.22013 0.22140 Eigenvalues --- 0.22622 0.22951 0.23387 0.23654 0.23960 Eigenvalues --- 0.24272 0.24722 0.24955 0.24970 0.24993 Eigenvalues --- 0.25172 0.25527 0.25819 0.26019 0.27061 Eigenvalues --- 0.27967 0.28816 0.29625 0.30164 0.30476 Eigenvalues --- 0.31795 0.33470 0.34383 0.34457 0.34550 Eigenvalues --- 0.34599 0.34779 0.34896 0.34965 0.35292 Eigenvalues --- 0.35360 0.35389 0.35417 0.35433 0.35460 Eigenvalues --- 0.35666 0.35914 0.35963 0.36561 0.37108 Eigenvalues --- 0.40759 0.41382 0.42019 0.42306 0.42637 Eigenvalues --- 0.42932 0.43729 0.45374 0.46110 0.46410 Eigenvalues --- 0.46720 0.46932 0.47137 0.47282 0.47591 Eigenvalues --- 0.47883 0.48211 0.49546 0.50956 0.52243 Eigenvalues --- 0.52557 0.54193 0.54613 0.56058 0.59430 Eigenvalues --- 0.63864 0.67425 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.52733389D-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= 2.37014173D-03 Quartic linear search produced a step of -0.86514. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 -0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 -0.00000 0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 0.00000 2.72578 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 -0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06556 0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 -0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 0.00000 2.05117 R37 2.65139 -0.00000 -0.00000 0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 -0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 -0.00000 0.00000 -0.00000 1.78641 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 -0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 -0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 -0.00000 0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 -0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 -0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 -0.00000 0.00000 1.93023 A27 1.93973 0.00000 -0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 -0.00000 0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 -0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 -0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 -0.00000 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0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 -0.00000 0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 -0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 -0.00000 0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.440790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706264 2 9 0 -2.014381 10.796719 2.824222 3 9 0 2.463638 9.476468 0.054194 4 8 0 1.049208 8.394198 4.507271 5 7 0 1.083066 11.159950 5.095565 6 7 0 2.108616 10.875461 5.924727 7 7 0 2.701047 12.489818 4.454082 8 7 0 -0.529423 7.361502 6.476584 9 7 0 3.814997 4.264342 11.912644 10 6 0 3.051119 11.699792 5.501898 11 6 0 1.454261 12.114837 4.224510 12 6 0 -0.144475 10.404089 5.144578 13 6 0 -0.084106 9.167655 4.204795 14 6 0 -1.387656 8.321992 4.372567 15 6 0 -1.376608 7.099727 3.447350 16 6 0 -1.519674 7.874212 5.800053 17 6 0 -2.201420 7.296698 8.061924 18 6 0 -0.888165 7.035728 7.764614 19 6 0 3.016106 4.736553 11.211095 20 6 0 0.111773 6.450662 8.664176 21 6 0 -0.089857 6.417341 10.052415 22 6 0 0.857272 5.852909 10.892013 23 6 0 2.034547 5.316103 10.349399 24 6 0 2.251882 5.351123 8.964621 25 6 0 1.295175 5.914862 8.134211 26 6 0 0.062805 9.644539 2.768817 27 6 0 1.203591 9.323561 2.033324 28 6 0 1.350486 9.800570 0.738711 29 6 0 0.394069 10.599758 0.128402 30 6 0 -0.749449 10.926329 0.851616 31 6 0 -0.894093 10.448234 2.145018 32 1 0 4.024333 11.735898 5.972591 33 1 0 0.793094 12.501578 3.462195 34 1 0 0.850103 7.942042 5.352284 35 1 0 -2.242514 8.956704 4.125369 36 1 0 -2.739552 7.104380 8.979591 37 1 0 -0.985690 6.851893 10.484636 38 1 0 0.697486 5.832471 11.965097 39 1 0 3.163865 4.934755 8.549111 40 1 0 1.454599 5.937122 7.061527 41 1 0 1.972572 8.706200 2.480964 42 1 0 0.543263 10.955752 -0.885248 43 1 0 -1.529945 11.547875 0.425556 44 1 0 -0.974896 11.057107 4.874061 45 1 0 -0.276490 10.078923 6.177715 46 1 0 -0.498332 6.482903 3.651050 47 1 0 -2.273693 6.494705 3.601352 48 1 0 -1.346459 7.412723 2.400448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414214 3.858124 5.491403 2.827829 0.000000 6 N 5.917888 5.159306 6.045360 3.047654 1.349146 7 N 7.604114 5.268614 5.338132 4.416504 2.190414 8 N 2.553794 5.229298 7.394497 2.727037 4.351499 9 N 9.344855 12.619548 13.023642 8.918791 10.073997 10 C 7.198386 5.800413 5.913187 3.990474 2.080810 11 C 6.559023 3.966072 5.037000 3.753289 1.344743 12 C 4.052474 3.005788 5.794371 2.422953 1.442423 13 C 4.016680 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900307 2.441653 3.831606 15 C 3.744804 3.802997 5.648884 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250486 17 C 1.714943 6.302273 9.520394 4.940308 5.874679 18 C 2.541743 6.310379 8.754562 4.026057 5.293277 19 C 8.184123 11.505262 12.134598 7.885956 9.077245 20 C 3.979970 7.583786 9.424360 4.683585 5.987970 21 C 4.700469 8.667728 10.763039 5.996169 6.959773 22 C 6.075080 9.888220 11.539884 6.874585 7.862218 23 C 6.759611 10.151810 11.112335 6.676527 7.915720 24 C 6.290314 9.249866 9.821356 5.529439 7.076595 25 C 4.973015 7.936099 8.907133 4.400261 6.065419 26 C 5.254805 2.375982 3.627868 2.357662 2.958236 27 C 6.423556 3.626439 2.351181 2.647257 3.572698 28 C 7.602491 4.082157 1.346370 4.033696 4.571828 29 C 7.848439 3.620342 2.355929 4.946534 5.045914 30 C 6.926561 2.346919 3.614125 4.796944 4.628584 31 C 5.593915 1.355657 4.073110 3.684525 3.622351 32 H 7.993153 6.874617 6.524432 4.708024 3.122810 33 H 6.729286 3.345964 4.853502 4.245981 2.133530 34 H 4.077172 4.769229 5.746975 0.978843 3.236527 35 H 2.858950 2.265101 6.244396 3.361204 4.105491 36 H 2.451056 7.214416 10.600127 6.001665 6.793064 37 H 4.426903 8.677660 11.295148 6.499877 7.202860 38 H 6.776671 10.749584 12.580445 7.893371 8.701791 39 H 7.115665 9.692843 9.658213 5.725031 7.416855 40 H 4.911201 7.321493 7.915039 3.567322 5.592939 41 H 6.561678 4.514852 2.593004 2.248526 3.694354 42 H 8.887259 4.508549 2.599745 5.991395 6.008595 43 H 7.368474 2.559788 4.514127 5.766984 5.365379 44 H 4.108777 2.313044 6.128054 3.364909 2.072402 45 H 3.472717 3.844660 6.735633 2.717748 2.046475 46 H 4.221846 4.646617 5.538237 2.604043 5.144143 47 H 3.518546 4.379326 6.626880 3.933247 5.938435 48 H 4.646060 3.475217 4.927554 3.337846 5.216124 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428511 6.389529 0.000000 9 N 9.081507 11.159278 7.616898 0.000000 10 C 1.321597 1.358164 5.708858 9.847187 0.000000 11 C 2.203400 1.322040 5.621480 11.238805 2.086609 12 C 2.430482 3.595003 3.343616 9.958947 3.466748 13 C 3.268456 4.342349 2.936243 9.932594 4.233655 14 C 4.599275 5.839085 2.466981 10.019225 5.691015 15 C 5.704415 6.833290 3.156344 10.327311 6.707200 16 C 4.710364 6.397652 1.304286 8.879957 5.967924 17 C 5.995962 8.001200 2.305011 7.760187 7.316430 18 C 5.206672 7.320462 1.376170 6.856126 6.510863 19 C 8.152019 10.289296 6.471223 1.163349 9.004602 20 C 5.574120 7.803886 2.454857 5.389471 6.796553 21 C 6.461108 8.718111 3.724409 4.831536 7.647040 22 C 7.173968 9.428416 4.867729 3.509041 8.249385 23 C 7.105608 9.309198 5.075066 2.592284 8.079800 24 C 6.307123 8.456222 4.238822 3.509310 7.275634 25 C 5.490997 7.664847 2.858260 4.832212 6.593772 26 C 3.957308 4.230373 4.394375 11.253223 4.541346 27 C 4.286080 4.257655 5.157090 11.402460 4.592476 28 C 5.350226 4.781219 6.512013 12.711428 5.402513 29 C 6.050874 5.254140 7.185998 13.809729 6.094625 30 C 5.823021 5.227636 6.663082 13.695348 6.055384 31 C 4.846131 4.735490 5.331357 12.482891 5.329140 32 H 2.100622 2.150663 6.334512 9.547366 1.081666 33 H 3.230931 2.150410 6.103767 12.181709 3.146732 34 H 3.242915 4.991496 1.871943 8.084206 4.357470 35 H 5.084452 6.085207 3.317764 10.924895 6.118980 36 H 6.859882 8.892879 3.349004 7.722093 8.169703 37 H 6.823239 9.041339 4.066000 5.637484 8.039007 38 H 7.994317 10.234738 5.828123 3.490079 9.040906 39 H 6.579736 8.605954 4.881070 3.490957 7.420508 40 H 5.109525 7.161719 2.511446 5.648274 6.179780 41 H 4.072310 4.328930 4.902364 10.586842 4.387585 42 H 6.988029 5.959684 8.262316 14.807608 6.902070 43 H 6.628133 5.917564 7.425746 14.614083 6.839479 44 H 3.262658 3.967568 4.052656 10.891573 4.125048 45 H 2.527292 4.201078 2.745482 9.134496 3.762570 46 H 5.591096 6.853022 2.959147 9.580227 6.575726 47 H 6.617683 7.836873 3.472863 10.541548 7.684962 48 H 6.028983 6.810037 4.157530 11.270971 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413828 2.953151 2.505733 1.501883 2.481029 17 C 7.162696 4.732633 4.781312 3.914690 4.691845 18 C 6.619414 4.331688 4.226575 3.661960 4.345277 19 C 10.280604 8.883292 8.850662 8.888980 9.228015 20 C 7.320915 5.299323 5.225562 4.916103 5.463683 21 C 8.295193 6.323291 6.462114 6.129653 6.763745 22 C 9.166447 7.399308 7.522807 7.323882 7.871962 23 C 9.169176 7.597757 7.555085 7.514610 7.902883 24 C 8.297752 6.772572 6.532894 6.569571 6.831093 25 C 7.331491 5.582442 5.284259 5.209781 5.523494 26 C 3.187094 2.502823 1.520208 2.534755 3.001397 27 C 3.557436 3.558753 2.529379 3.631772 3.688135 28 C 4.185379 4.691568 3.804257 4.784196 4.697693 29 C 4.494171 5.048796 4.347016 5.135728 5.138184 30 C 4.200631 4.366721 3.844401 4.425718 4.666267 31 C 3.551988 3.092125 2.557077 3.118732 3.625105 32 H 3.131238 4.454018 5.157543 6.595791 7.552555 33 H 1.080664 2.847614 3.526469 4.801395 5.821325 34 H 4.364528 2.663457 1.921355 2.472200 3.049017 35 H 4.863104 2.745083 2.170146 1.093045 2.158209 36 H 8.081061 5.685933 5.840135 4.953269 5.697660 37 H 8.534701 6.468536 6.753666 6.299218 7.052490 38 H 9.997876 8.253973 8.482725 8.257847 8.857754 39 H 8.554443 7.242208 6.880395 7.045086 7.164563 40 H 6.798002 5.117179 4.578741 4.582197 4.735996 41 H 3.863601 3.802572 2.722950 3.875166 3.838184 42 H 5.318179 6.093941 5.431337 6.189489 6.109521 43 H 4.864050 5.049449 4.694522 5.099555 5.379663 44 H 2.727914 1.090509 2.193502 2.811178 4.225841 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451200 2.424731 25 C 4.148580 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705111 27 C 4.868782 7.214312 6.515927 10.419086 7.308476 28 C 6.129100 8.515566 7.875229 11.751145 8.693060 29 C 6.577131 8.977057 8.523976 12.809307 9.494953 30 C 5.864784 8.201889 7.933823 12.641659 9.044854 31 C 4.514003 6.830158 6.574579 11.406433 7.713091 32 H 6.758580 7.926652 7.031044 8.800527 7.105383 33 H 5.676883 7.564086 7.156323 11.192982 8.008645 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673117 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236285 9.646878 6.839747 42 H 7.644924 10.048575 9.603942 13.824432 10.567570 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359325 5.080109 4.953212 9.799770 6.063428 45 H 2.559079 3.872515 3.486177 8.044689 4.415599 46 H 2.756283 4.797769 4.168812 8.517940 5.050218 47 H 2.702938 4.532673 4.420989 9.432988 5.596837 48 H 3.435155 5.726843 5.396891 10.189277 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626989 9.520596 9.268620 8.057423 6.989166 28 C 10.013287 10.904900 10.627498 9.395515 8.354353 29 C 10.780205 11.772955 11.622261 10.444062 9.319508 30 C 10.267459 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076601 7.823988 32 H 7.865021 8.297020 8.020565 7.270432 6.782725 33 H 9.012687 9.970512 10.030246 9.139681 8.091023 34 H 5.029857 5.920568 5.767982 4.661205 3.470831 35 H 6.797953 8.064099 8.383661 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174311 8.951588 8.567898 7.305640 6.341107 42 H 11.858773 12.839062 12.658865 11.460855 10.359855 43 H 11.003301 12.152290 12.248397 11.207925 9.956681 44 H 7.008999 8.164329 8.484998 7.726774 6.498037 45 H 5.334352 6.431891 6.740051 6.042483 4.861832 46 H 6.414720 7.393653 7.255672 6.089224 4.861900 47 H 6.811119 7.960439 8.092353 7.110082 5.798263 48 H 7.818083 8.910451 8.888916 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507419 5.412373 6.187767 6.973104 7.047608 33 H 3.029319 3.508557 3.876016 3.858798 3.417012 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009113 5.062306 4.101966 36 H 7.271817 8.289981 9.586969 10.019022 9.199554 37 H 8.272368 9.073410 10.446792 11.099631 10.461926 38 H 9.975282 10.539638 11.924930 12.764264 12.310583 39 H 8.075298 8.096899 9.379064 10.520094 10.510205 40 H 5.840325 6.067438 7.410471 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977533 4.907893 4.960294 4.030880 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330037 3.685501 4.786101 5.491259 5.257748 47 H 4.009213 4.748963 5.679624 6.002483 5.433568 48 H 2.665093 3.207622 3.966950 4.283553 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363906 0.000000 33 H 2.966105 4.162843 0.000000 34 H 4.428292 4.985365 4.936098 0.000000 35 H 2.822179 7.099966 4.713900 3.478381 0.000000 36 H 7.829334 8.731732 8.488286 5.171524 5.219351 37 H 9.082471 8.325406 9.186821 5.558740 6.815431 38 H 10.966875 9.045910 10.806732 6.942829 8.936764 39 H 9.374320 7.323551 9.420938 4.961549 8.060676 40 H 7.073793 6.435457 7.515641 2.703078 5.604243 41 H 3.371247 5.057693 4.093761 3.176217 4.531420 42 H 3.392062 7.730229 4.620851 6.934220 6.071494 43 H 2.137771 7.852067 3.940462 6.552809 4.572804 44 H 2.797308 5.163314 2.684334 3.641833 2.564973 45 H 4.096397 4.613537 3.793062 2.552804 3.055609 46 H 4.260118 7.310131 6.158563 2.615638 3.063795 47 H 4.433351 8.529831 6.745893 3.862467 2.517341 48 H 3.079644 7.765015 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732041 9.991644 7.243299 5.377513 42 H 11.087155 12.184154 13.834853 11.494655 9.442903 43 H 9.714901 11.114564 13.068599 11.478560 9.188262 44 H 5.966024 7.011597 8.965292 8.253394 6.074676 45 H 4.771278 5.428283 7.243947 6.627369 4.575183 46 H 5.814005 6.860872 8.424751 6.308681 3.967767 47 H 5.432696 7.011856 8.900488 7.515371 5.117018 48 H 6.732081 8.111644 9.907442 8.018067 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465562 5.956906 4.509781 0.000000 45 H 4.539671 7.164236 6.067644 1.773169 0.000000 46 H 3.523849 6.455176 6.092780 4.758803 4.400524 47 H 4.916985 6.925732 6.014430 4.911433 4.844903 48 H 3.563078 5.188440 4.586212 4.420221 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675250469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131187330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-1560.chk" B after Tr= -0.000012 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3061 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000171 -0.000003053 -0.000001893 2 9 -0.000000546 -0.000001574 -0.000000989 3 9 0.000002058 0.000002653 0.000001334 4 8 0.000000680 0.000000802 0.000000261 5 7 -0.000002101 0.000000573 0.000000603 6 7 -0.000002152 0.000001523 0.000001591 7 7 -0.000002950 0.000001910 0.000001921 8 7 0.000000544 -0.000000904 -0.000000676 9 7 0.000000190 0.000001931 0.000001287 10 6 -0.000002695 0.000002402 0.000001874 11 6 -0.000002200 0.000001438 0.000001131 12 6 -0.000001480 -0.000000409 0.000000035 13 6 0.000000097 -0.000000221 -0.000000105 14 6 0.000000762 -0.000001335 -0.000000953 15 6 0.000002292 -0.000001198 -0.000001150 16 6 0.000000259 -0.000001595 -0.000001138 17 6 -0.000000444 -0.000002490 -0.000001523 18 6 -0.000000064 -0.000001401 -0.000000918 19 6 -0.000000381 0.000001678 0.000000461 20 6 0.000000085 -0.000000692 -0.000000387 21 6 -0.000000694 -0.000001131 -0.000000413 22 6 -0.000000391 -0.000000491 -0.000000232 23 6 0.000000275 0.000000592 0.000000553 24 6 0.000000782 0.000001038 0.000000914 25 6 0.000000896 0.000000403 0.000000120 26 6 0.000000564 0.000000185 0.000000046 27 6 0.000001173 0.000001225 0.000000590 28 6 0.000001549 0.000001556 0.000000699 29 6 0.000001089 0.000000862 0.000000394 30 6 0.000000441 -0.000000223 -0.000000236 31 6 0.000000115 -0.000000440 -0.000000380 32 1 -0.000003044 0.000003028 0.000002485 33 1 -0.000002323 0.000000658 0.000000858 34 1 0.000000523 0.000000482 0.000000175 35 1 0.000000376 -0.000001974 -0.000001295 36 1 -0.000000684 -0.000003125 -0.000001884 37 1 -0.000001314 -0.000001857 -0.000000984 38 1 -0.000001248 -0.000000652 -0.000000266 39 1 0.000001309 0.000001945 0.000000961 40 1 0.000001303 0.000000687 0.000000178 41 1 0.000001469 0.000001833 0.000000932 42 1 0.000001372 0.000001145 0.000000486 43 1 0.000000170 -0.000000816 -0.000000550 44 1 -0.000001782 -0.000000964 -0.000000303 45 1 -0.000001724 -0.000000701 -0.000000055 46 1 0.000002702 -0.000000428 -0.000000764 47 1 0.000002721 -0.000001927 -0.000001714 48 1 0.000002589 -0.000000950 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000067 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= -5.78D-11 DEPred=-3.44D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00226 0.00287 0.00332 0.00477 0.00651 Eigenvalues --- 0.00865 0.00963 0.01495 0.01561 0.01655 Eigenvalues --- 0.01809 0.01900 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02240 0.02258 0.02289 0.02440 Eigenvalues --- 0.02485 0.02545 0.03138 0.03401 0.04682 Eigenvalues --- 0.04795 0.04899 0.05256 0.05486 0.05556 Eigenvalues --- 0.05636 0.06035 0.06260 0.06735 0.07230 Eigenvalues --- 0.07282 0.08447 0.08487 0.09369 0.12700 Eigenvalues --- 0.15164 0.15722 0.15742 0.15905 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16020 0.16093 0.16176 0.16974 0.18518 Eigenvalues --- 0.19292 0.20687 0.21190 0.22016 0.22161 Eigenvalues --- 0.22667 0.22961 0.23377 0.23666 0.23962 Eigenvalues --- 0.24263 0.24752 0.24954 0.24969 0.25001 Eigenvalues --- 0.25195 0.25504 0.25811 0.26018 0.27066 Eigenvalues --- 0.27892 0.28731 0.29617 0.30149 0.30497 Eigenvalues --- 0.31772 0.33452 0.34388 0.34456 0.34557 Eigenvalues --- 0.34598 0.34775 0.34913 0.34967 0.35295 Eigenvalues --- 0.35360 0.35389 0.35429 0.35438 0.35461 Eigenvalues --- 0.35664 0.35913 0.35972 0.36551 0.37104 Eigenvalues --- 0.40299 0.41391 0.42291 0.42354 0.42633 Eigenvalues --- 0.42975 0.43790 0.45374 0.46300 0.46660 Eigenvalues --- 0.46760 0.46949 0.47266 0.47293 0.47621 Eigenvalues --- 0.47864 0.48202 0.49559 0.51171 0.52256 Eigenvalues --- 0.52789 0.54218 0.54845 0.56084 0.59520 Eigenvalues --- 0.63953 0.67453 1.25822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.31478415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26440573D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.699972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014389 10.796718 2.824216 3 9 0 2.463634 9.476472 0.054191 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083065 11.159939 5.095577 6 7 0 2.108594 10.875454 5.924766 7 7 0 2.701068 12.489790 4.454115 8 7 0 -0.529424 7.361501 6.476578 9 7 0 3.815007 4.264360 11.912638 10 6 0 3.051112 11.699774 5.501947 11 6 0 1.454284 12.114816 4.224521 12 6 0 -0.144483 10.404088 5.144574 13 6 0 -0.084112 9.167655 4.204789 14 6 0 -1.387661 8.321989 4.372561 15 6 0 -1.376611 7.099725 3.447344 16 6 0 -1.519676 7.874209 5.800048 17 6 0 -2.201418 7.296700 8.061922 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016115 4.736568 11.211090 20 6 0 0.111777 6.450667 8.664171 21 6 0 -0.089846 6.417359 10.052411 22 6 0 0.857285 5.852931 10.892010 23 6 0 2.034555 5.316114 10.349393 24 6 0 2.251883 5.351121 8.964615 25 6 0 1.295174 5.914858 8.134205 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203586 9.323564 2.033320 28 6 0 1.350482 9.800572 0.738707 29 6 0 0.394064 10.599760 0.128398 30 6 0 -0.749454 10.926330 0.851611 31 6 0 -0.894099 10.448236 2.145013 32 1 0 4.024316 11.735878 5.972662 33 1 0 0.793136 12.501552 3.462187 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242519 8.956700 4.125365 36 1 0 -2.739548 7.104383 8.979590 37 1 0 -0.985675 6.851919 10.484633 38 1 0 0.697505 5.832503 11.965094 39 1 0 3.163862 4.934746 8.549104 40 1 0 1.454593 5.937108 7.061520 41 1 0 1.972566 8.706202 2.480960 42 1 0 0.543259 10.955755 -0.885252 43 1 0 -1.529950 11.547876 0.425551 44 1 0 -0.974896 11.057112 4.874050 45 1 0 -0.276511 10.078920 6.177709 46 1 0 -0.498335 6.482902 3.651042 47 1 0 -2.273696 6.494702 3.601345 48 1 0 -1.346463 7.412722 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.621999 4.241503 4.796019 0.000000 5 N 5.414204 3.858139 5.491412 2.827820 0.000000 6 N 5.917862 5.159322 6.045399 3.047661 1.349146 7 N 7.604104 5.268643 5.338145 4.416485 2.190414 8 N 2.553794 5.229301 7.394494 2.727036 4.351484 9 N 9.344854 12.619548 13.023636 8.918789 10.073969 10 C 7.198364 5.800436 5.913227 3.990470 2.080810 11 C 6.559022 3.966098 5.036993 3.753268 1.344743 12 C 4.052470 3.005790 5.794372 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900307 2.441653 3.831605 15 C 3.744805 3.802999 5.648884 2.946808 5.025138 16 C 1.735293 4.200164 7.172787 2.922468 4.250478 17 C 1.714943 6.302275 9.520392 4.940306 5.874661 18 C 2.541743 6.310381 8.754559 4.026055 5.293257 19 C 8.184122 11.505261 12.134591 7.885954 9.077217 20 C 3.979970 7.583787 9.424356 4.683583 5.987947 21 C 4.700470 8.667725 10.763031 5.996163 6.959740 22 C 6.075080 9.888217 11.539875 6.874579 7.862184 23 C 6.759610 10.151811 11.112330 6.676525 7.915693 24 C 6.290314 9.249871 9.821355 5.529442 7.076578 25 C 4.973015 7.936104 8.907133 4.400264 6.065404 26 C 5.254804 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033694 4.571838 29 C 7.848439 3.620342 2.355929 4.946533 5.045928 30 C 6.926562 2.346919 3.614125 4.796943 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993124 6.874641 6.524488 4.708024 3.122810 33 H 6.729297 3.345992 4.853464 4.245951 2.133529 34 H 4.077170 4.769231 5.746972 0.978843 3.236513 35 H 2.858949 2.265104 6.244397 3.361204 4.105494 36 H 2.451056 7.214418 10.600125 6.001662 6.793045 37 H 4.426903 8.677654 11.295137 6.499868 7.202822 38 H 6.776671 10.749579 12.580434 7.893364 8.701752 39 H 7.115665 9.692850 9.658215 5.725037 7.416845 40 H 4.911200 7.321502 7.915043 3.567332 5.592935 41 H 6.561676 4.514853 2.593004 2.248524 3.694355 42 H 8.887260 4.508549 2.599744 5.991393 6.008610 43 H 7.368477 2.559788 4.514126 5.766984 5.365397 44 H 4.108788 2.313044 6.128046 3.364909 2.072402 45 H 3.472701 3.844655 6.735638 2.717754 2.046475 46 H 4.221847 4.646619 5.538236 2.604046 5.144141 47 H 3.518548 4.379327 6.626881 3.933249 5.938435 48 H 4.646061 3.475217 4.927554 3.337847 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081467 11.159218 7.616897 0.000000 10 C 1.321597 1.358164 5.708831 9.847126 0.000000 11 C 2.203400 1.322039 5.621464 11.238765 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268464 4.342346 2.936242 9.932591 4.233660 14 C 4.599274 5.839085 2.466981 10.019225 5.691015 15 C 5.704420 6.833290 3.156345 10.327314 6.707204 16 C 4.710348 6.397641 1.304286 8.879956 5.967908 17 C 5.995925 8.001176 2.305011 7.760185 7.316393 18 C 5.206636 7.320432 1.376170 6.856125 6.510824 19 C 8.151977 10.289238 6.471222 1.163349 9.004541 20 C 5.574079 7.803846 2.454857 5.389470 6.796505 21 C 6.461053 8.718058 3.724408 4.831535 7.646976 22 C 7.173913 9.428358 4.867729 3.509040 8.249317 23 C 7.105566 9.309144 5.075066 2.592283 8.079742 24 C 6.307097 8.456180 4.238823 3.509309 7.275592 25 C 5.490973 7.664811 2.858262 4.832211 6.593736 26 C 3.957331 4.230384 4.394374 11.253220 4.541368 27 C 4.286112 4.257662 5.157088 11.402456 4.592505 28 C 5.350263 4.781237 6.512011 12.711423 5.402552 29 C 6.050909 5.254170 7.185997 13.809724 6.094667 30 C 5.823051 5.227670 6.663083 13.695345 6.055423 31 C 4.846154 4.735516 5.331357 12.482888 5.329169 32 H 2.100622 2.150663 6.334481 9.547289 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146733 34 H 3.242907 4.991470 1.871941 8.084204 4.357453 35 H 5.084451 6.085216 3.317764 10.924894 6.118984 36 H 6.859840 8.892853 3.349004 7.722092 8.169661 37 H 6.823175 9.041284 4.065998 5.637483 8.038937 38 H 7.994254 10.234674 5.828121 3.490078 9.040830 39 H 6.579723 8.605916 4.881072 3.490956 7.420477 40 H 5.109519 7.161696 2.511449 5.648274 6.179762 41 H 4.072340 4.328925 4.902361 10.586837 4.387607 42 H 6.988066 5.959718 8.262315 14.807603 6.902116 43 H 6.628161 5.917605 7.425747 14.614081 6.839518 44 H 3.262654 3.967571 4.052664 10.891574 4.125047 45 H 2.527286 4.201077 2.745479 9.134498 3.762566 46 H 5.591102 6.853015 2.959148 9.580231 6.575727 47 H 6.617684 7.836872 3.472865 10.541553 7.684962 48 H 6.028996 6.810044 4.157531 11.270974 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553549 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162684 4.732627 4.781310 3.914690 4.691848 18 C 6.619396 4.331683 4.226573 3.661960 4.345280 19 C 10.280564 8.883286 8.850660 8.888979 9.228018 20 C 7.320888 5.299318 5.225560 4.916104 5.463686 21 C 8.295159 6.323279 6.462108 6.129652 6.763750 22 C 9.166408 7.399296 7.522801 7.323881 7.871966 23 C 9.169140 7.597751 7.555082 7.514610 7.902887 24 C 8.297724 6.772574 6.532897 6.569573 6.831096 25 C 7.331468 5.582445 5.284262 5.209784 5.523497 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557429 3.558754 2.529378 3.631771 3.688135 28 C 4.185379 4.691569 3.804257 4.784196 4.697694 29 C 4.494183 5.048797 4.347016 5.135729 5.138184 30 C 4.200652 4.366722 3.844402 4.425719 4.666268 31 C 3.552006 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157550 6.595791 7.552560 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364505 2.663456 1.921355 2.472201 3.049019 35 H 4.863114 2.745082 2.170146 1.093045 2.158209 36 H 8.081049 5.685926 5.840132 4.953269 5.697663 37 H 8.534664 6.468519 6.753657 6.299215 7.052494 38 H 9.997832 8.253958 8.482717 8.257845 8.857758 39 H 8.554419 7.242214 6.880401 7.045089 7.164565 40 H 6.797988 5.117190 4.578750 4.582200 4.735997 41 H 3.863582 3.802572 2.722949 3.875165 3.838184 42 H 5.318192 6.093942 5.431337 6.189489 6.109521 43 H 4.864078 5.049451 4.694523 5.099557 5.379664 44 H 2.727919 1.090509 2.193503 2.811186 4.225847 45 H 3.309905 1.091116 2.181705 2.753184 4.188164 46 H 5.988327 4.210885 2.772385 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716798 1.403201 22 C 5.971900 4.410163 3.771768 2.451249 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797187 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481918 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202074 6.705109 27 C 4.868781 7.214310 6.515925 10.419081 7.308473 28 C 6.129099 8.515565 7.875226 11.751139 8.693057 29 C 6.577131 8.977056 8.523975 12.809303 9.494951 30 C 5.864786 8.201889 7.933823 12.641656 9.044854 31 C 4.514005 6.830159 6.574579 11.406431 7.713090 32 H 6.758560 7.926605 7.030997 8.800451 7.105325 33 H 5.676883 7.564086 7.156313 11.192949 8.008626 34 H 2.412662 4.131633 3.108424 7.020852 3.706475 35 H 2.121050 4.272443 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584405 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593319 2.152995 41 H 4.889204 7.110272 6.236281 9.646873 6.839743 42 H 7.644924 10.048575 9.603940 13.824427 10.567567 43 H 6.510081 8.765702 8.639047 13.542100 9.826071 44 H 3.359336 5.080117 4.953219 9.799771 6.063433 45 H 2.559071 3.872502 3.486169 8.044690 4.415595 46 H 2.756284 4.797772 4.168815 8.517944 5.050222 47 H 2.702939 4.532678 4.420993 9.432993 5.596842 48 H 3.435156 5.726846 5.396893 10.189279 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410858 1.386604 0.000000 26 C 7.967987 8.999658 8.949207 7.849427 6.649565 27 C 8.626982 9.520589 9.268616 8.057424 6.989168 28 C 10.013280 10.904892 10.627493 9.395515 8.354354 29 C 10.780199 11.772948 11.622258 10.444063 9.319510 30 C 10.267455 11.363564 11.376867 10.291346 9.073672 31 C 8.911887 10.034646 10.110763 9.076604 7.823992 32 H 7.864943 8.296936 8.020492 7.270380 6.782681 33 H 9.012664 9.970484 10.030217 9.139656 8.091003 34 H 5.029852 5.920563 5.767980 4.661207 3.470834 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940046 4.261536 5.278857 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174303 8.951579 8.567893 7.305640 6.341107 42 H 11.858766 12.839055 12.658861 11.460855 10.359856 43 H 11.003297 12.152286 12.248396 11.207928 9.956685 44 H 7.008998 8.164327 8.485001 7.726782 6.498047 45 H 5.334340 6.431882 6.740052 6.042492 4.861840 46 H 6.414725 7.393658 7.255676 6.089227 4.861903 47 H 6.811127 7.960447 8.092358 7.110085 5.798265 48 H 7.818086 8.910454 8.888919 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412411 6.187817 6.973156 7.047652 33 H 3.029303 3.508524 3.875987 3.858785 3.417018 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761857 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289978 9.586967 10.019021 9.199554 37 H 8.272359 9.073400 10.446782 11.099622 10.461918 38 H 9.975273 10.539628 11.924920 12.764255 12.310575 39 H 8.075303 8.096903 9.379068 10.520097 10.510210 40 H 5.840332 6.067444 7.410476 8.422187 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977527 4.907885 4.960286 4.030873 45 H 3.453172 4.465111 5.683954 6.108610 5.413788 46 H 3.330039 3.685502 4.786101 5.491259 5.257750 47 H 4.009215 4.748963 5.679625 6.002484 5.433569 48 H 2.665095 3.207623 3.966951 4.283553 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985349 4.936072 0.000000 35 H 2.822182 7.099969 4.713914 3.478381 0.000000 36 H 7.829334 8.731679 8.488287 5.171521 5.219350 37 H 9.082463 8.325320 9.186798 5.558732 6.815427 38 H 10.966867 9.045814 10.806701 6.942822 8.936761 39 H 9.374326 7.323512 9.420914 4.961555 8.060678 40 H 7.073801 6.435435 7.515627 2.703088 5.604246 41 H 3.371247 5.057726 4.093720 3.176215 4.531420 42 H 3.392061 7.730287 4.620839 6.934219 6.071496 43 H 2.137772 7.852112 3.940481 6.552809 4.572808 44 H 2.797302 5.163312 2.684343 3.641835 2.564981 45 H 4.096394 4.613531 3.793066 2.552808 3.055598 46 H 4.260120 7.310134 6.158548 2.615641 3.063795 47 H 4.433353 8.529832 6.745893 3.862469 2.517341 48 H 3.079646 7.765031 5.621510 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304197 4.963918 4.307885 0.000000 40 H 4.757346 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732029 9.991633 7.243303 5.377519 42 H 11.087154 12.184145 13.834844 11.494658 9.442909 43 H 9.714903 11.114557 13.068592 11.478566 9.188270 44 H 5.966031 7.011591 8.965287 8.253406 6.074692 45 H 4.771263 5.428263 7.243935 6.627383 4.575199 46 H 5.814009 6.860877 8.424756 6.308683 3.967767 47 H 5.432702 7.011865 8.900497 7.515372 5.117017 48 H 6.732084 8.111647 9.907446 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523293 0.000000 44 H 4.465556 5.956897 4.509776 0.000000 45 H 4.539676 7.164237 6.067641 1.773169 0.000000 46 H 3.523849 6.455176 6.092782 4.758809 4.400523 47 H 4.916985 6.925733 6.014432 4.911440 4.844897 48 H 3.563079 5.188440 4.586214 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678697692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134634813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000010 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1611 1395. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000246 -0.000003014 -0.000001875 2 9 -0.000000445 -0.000001603 -0.000000902 3 9 0.000002224 0.000002603 0.000001230 4 8 0.000000583 0.000000810 0.000000389 5 7 -0.000002010 0.000000938 0.000001024 6 7 -0.000002281 0.000001293 0.000001152 7 7 -0.000002763 0.000002492 0.000001826 8 7 0.000000242 -0.000000905 -0.000000664 9 7 0.000000108 0.000001972 0.000001219 10 6 -0.000002771 0.000002150 0.000002029 11 6 -0.000002525 0.000000710 0.000001122 12 6 -0.000001392 -0.000000324 -0.000000022 13 6 0.000000131 -0.000000119 -0.000000198 14 6 0.000000824 -0.000001314 -0.000000928 15 6 0.000002253 -0.000001042 -0.000001106 16 6 0.000000457 -0.000001640 -0.000001080 17 6 -0.000000263 -0.000002559 -0.000001629 18 6 0.000000112 -0.000001422 -0.000000726 19 6 0.000000439 0.000001218 0.000001144 20 6 -0.000000039 -0.000000629 -0.000000508 21 6 -0.000000735 -0.000001019 -0.000000705 22 6 -0.000000831 -0.000000331 -0.000000057 23 6 -0.000000055 0.000000749 0.000000409 24 6 0.000000788 0.000001140 0.000000287 25 6 0.000000669 0.000000448 0.000000100 26 6 0.000000461 0.000000173 -0.000000012 27 6 0.000001193 0.000001265 0.000000566 28 6 0.000001262 0.000001649 0.000000852 29 6 0.000001206 0.000000853 0.000000284 30 6 0.000000501 -0.000000224 -0.000000183 31 6 0.000000142 -0.000000615 -0.000000380 32 1 -0.000002941 0.000003074 0.000002483 33 1 -0.000002239 0.000000734 0.000000888 34 1 0.000000586 0.000000381 0.000000238 35 1 0.000000358 -0.000001979 -0.000001352 36 1 -0.000000703 -0.000003163 -0.000001854 37 1 -0.000001292 -0.000001909 -0.000000960 38 1 -0.000001228 -0.000000699 -0.000000180 39 1 0.000001417 0.000001917 0.000000991 40 1 0.000001342 0.000000717 0.000000235 41 1 0.000001432 0.000001862 0.000000901 42 1 0.000001356 0.000001147 0.000000495 43 1 0.000000132 -0.000000808 -0.000000541 44 1 -0.000001876 -0.000001066 -0.000000284 45 1 -0.000001667 -0.000000561 -0.000000144 46 1 0.000002736 -0.000000433 -0.000000762 47 1 0.000002743 -0.000001943 -0.000001730 48 1 0.000002605 -0.000000972 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000058 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= 1.23D-11 DEPred=-8.70D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00238 0.00289 0.00327 0.00455 0.00712 Eigenvalues --- 0.00874 0.00958 0.01476 0.01577 0.01655 Eigenvalues --- 0.01809 0.01900 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02234 Eigenvalues --- 0.02237 0.02241 0.02258 0.02289 0.02435 Eigenvalues --- 0.02487 0.02544 0.03140 0.03419 0.04679 Eigenvalues --- 0.04791 0.04895 0.05256 0.05472 0.05553 Eigenvalues --- 0.05636 0.06036 0.06252 0.06738 0.07252 Eigenvalues --- 0.07324 0.08484 0.08501 0.09353 0.12687 Eigenvalues --- 0.15137 0.15699 0.15735 0.15916 0.15981 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16020 0.16092 0.16177 0.16945 0.18508 Eigenvalues --- 0.19221 0.20438 0.21275 0.22005 0.22102 Eigenvalues --- 0.22601 0.22961 0.23408 0.23655 0.23972 Eigenvalues --- 0.24259 0.24724 0.24952 0.24970 0.24998 Eigenvalues --- 0.25175 0.25517 0.25820 0.26013 0.27027 Eigenvalues --- 0.27744 0.28814 0.29622 0.30156 0.30484 Eigenvalues --- 0.31766 0.33451 0.34380 0.34457 0.34556 Eigenvalues --- 0.34602 0.34769 0.34899 0.34968 0.35293 Eigenvalues --- 0.35360 0.35390 0.35417 0.35431 0.35462 Eigenvalues --- 0.35665 0.35913 0.35963 0.36552 0.37137 Eigenvalues --- 0.40792 0.41385 0.42291 0.42356 0.42642 Eigenvalues --- 0.42927 0.43819 0.45380 0.46144 0.46531 Eigenvalues --- 0.46756 0.46950 0.47169 0.47339 0.47614 Eigenvalues --- 0.47881 0.48269 0.49549 0.51102 0.52337 Eigenvalues --- 0.52656 0.54210 0.54667 0.56057 0.59428 Eigenvalues --- 0.63943 0.67425 1.25785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.41418779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38139223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 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 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.484438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706262 2 9 0 -2.014385 10.796720 2.824221 3 9 0 2.463633 9.476470 0.054190 4 8 0 1.049206 8.394198 4.507267 5 7 0 1.083068 11.159942 5.095571 6 7 0 2.108609 10.875454 5.924743 7 7 0 2.701059 12.489802 4.454096 8 7 0 -0.529424 7.361501 6.476581 9 7 0 3.815001 4.264354 11.912645 10 6 0 3.051119 11.699779 5.501918 11 6 0 1.454274 12.114825 4.224515 12 6 0 -0.144477 10.404087 5.144577 13 6 0 -0.084109 9.167654 4.204792 14 6 0 -1.387658 8.321990 4.372564 15 6 0 -1.376610 7.099726 3.447347 16 6 0 -1.519675 7.874210 5.800050 17 6 0 -2.201420 7.296699 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736564 11.211096 20 6 0 0.111774 6.450665 8.664174 21 6 0 -0.089857 6.417344 10.052413 22 6 0 0.857273 5.852914 10.892012 23 6 0 2.034551 5.316110 10.349398 24 6 0 2.251886 5.351131 8.964621 25 6 0 1.295178 5.914868 8.134210 26 6 0 0.062801 9.644540 2.768814 27 6 0 1.203587 9.323562 2.033320 28 6 0 1.350482 9.800571 0.738707 29 6 0 0.394064 10.599761 0.128400 30 6 0 -0.749452 10.926332 0.851615 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024329 11.735883 5.972620 33 1 0 0.793115 12.501565 3.462193 34 1 0 0.850102 7.942041 5.352279 35 1 0 -2.242516 8.956702 4.125367 36 1 0 -2.739551 7.104382 8.979590 37 1 0 -0.985691 6.851893 10.484633 38 1 0 0.697487 5.832476 11.965095 39 1 0 3.163870 4.934766 8.549111 40 1 0 1.454603 5.937128 7.061526 41 1 0 1.972567 8.706200 2.480959 42 1 0 0.543259 10.955756 -0.885250 43 1 0 -1.529949 11.547879 0.425556 44 1 0 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6.302273 9.520394 4.940309 5.874670 18 C 2.541743 6.310379 8.754562 4.026057 5.293267 19 C 8.184123 11.505261 12.134599 7.885957 9.077229 20 C 3.979970 7.583786 9.424360 4.683586 5.987958 21 C 4.700469 8.667728 10.763040 5.996171 6.959761 22 C 6.075080 9.888220 11.539884 6.874586 7.862205 23 C 6.759611 10.151810 11.112336 6.676528 7.915705 24 C 6.290314 9.249866 9.821357 5.529440 7.076580 25 C 4.973015 7.936099 8.907133 4.400261 6.065404 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572701 28 C 7.602491 4.082157 1.346369 4.033695 4.571833 29 C 7.848439 3.620342 2.355929 4.946534 5.045921 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593915 1.355657 4.073110 3.684525 3.622357 32 H 7.993141 6.874628 6.524456 4.708023 3.122810 33 H 6.729291 3.345976 4.853484 4.245966 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236520 35 H 2.858949 2.265103 6.244396 3.361204 4.105493 36 H 2.451056 7.214416 10.600127 6.001665 6.793055 37 H 4.426902 8.677660 11.295148 6.499878 7.202850 38 H 6.776670 10.749584 12.580446 7.893373 8.701778 39 H 7.115666 9.692843 9.658214 5.725031 7.416839 40 H 4.911202 7.321493 7.915039 3.567321 5.592924 41 H 6.561677 4.514852 2.593004 2.248525 3.694354 42 H 8.887259 4.508549 2.599744 5.991394 6.008603 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108781 2.313046 6.128053 3.364909 2.072402 45 H 3.472711 3.844659 6.735635 2.717749 2.046475 46 H 4.221847 4.646619 5.538235 2.604043 5.144140 47 H 3.518546 4.379329 6.626880 3.933247 5.938435 48 H 4.646060 3.475219 4.927553 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389518 0.000000 9 N 9.081485 11.159247 7.616898 0.000000 10 C 1.321597 1.358164 5.708846 9.847156 0.000000 11 C 2.203400 1.322040 5.621472 11.238784 2.086609 12 C 2.430481 3.595003 3.343614 9.958942 3.466748 13 C 3.268459 4.342347 2.936243 9.932593 4.233657 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704416 6.833289 3.156345 10.327314 6.707200 16 C 4.710357 6.397647 1.304286 8.879957 5.967916 17 C 5.995946 8.001190 2.305011 7.760186 7.316414 18 C 5.206655 7.320448 1.376170 6.856125 6.510845 19 C 8.151997 10.289267 6.471223 1.163349 9.004571 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461088 8.718091 3.724409 4.831536 7.647016 22 C 7.173947 9.428393 4.867730 3.509041 8.249358 23 C 7.105586 9.309171 5.075066 2.592284 8.079771 24 C 6.307102 8.456194 4.238822 3.509310 7.275605 25 C 5.490977 7.664822 2.858261 4.832212 6.593746 26 C 3.957318 4.230377 4.394375 11.253223 4.541355 27 C 4.286094 4.257658 5.157090 11.402461 4.592489 28 C 5.350243 4.781227 6.512013 12.711429 5.402531 29 C 6.050890 5.254153 7.185998 13.809729 6.094644 30 C 5.823035 5.227651 6.663083 13.695348 6.055401 31 C 4.846141 4.735502 5.331358 12.482890 5.329153 32 H 2.100622 2.150663 6.334498 9.547327 1.081666 33 H 3.230931 2.150410 6.103761 12.181690 3.146732 34 H 3.242910 4.991483 1.871944 8.084207 4.357461 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859864 8.892867 3.349004 7.722093 8.169684 37 H 6.823220 9.041323 4.066000 5.637483 8.038986 38 H 7.994295 10.234716 5.828123 3.490079 9.040879 39 H 6.579716 8.605923 4.881070 3.490957 7.420479 40 H 5.109507 7.161695 2.511446 5.648274 6.179756 41 H 4.072323 4.328927 4.902364 10.586843 4.387595 42 H 6.988046 5.959699 8.262317 14.807608 6.902091 43 H 6.628146 5.917582 7.425747 14.614083 6.839496 44 H 3.262656 3.967570 4.052658 10.891569 4.125048 45 H 2.527289 4.201077 2.745479 9.134492 3.762567 46 H 5.591096 6.853017 2.959148 9.580232 6.575724 47 H 6.617682 7.836872 3.472863 10.541552 7.684961 48 H 6.028988 6.810040 4.157531 11.270975 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324579 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619405 4.331685 4.226574 3.661960 4.345279 19 C 10.280583 8.883286 8.850662 8.888980 9.228018 20 C 7.320901 5.299319 5.225562 4.916104 5.463685 21 C 8.295181 6.323287 6.462114 6.129653 6.763747 22 C 9.166431 7.399303 7.522807 7.323883 7.871964 23 C 9.169157 7.597752 7.555084 7.514611 7.902886 24 C 8.297732 6.772567 6.532894 6.569572 6.831097 25 C 7.331473 5.582437 5.284258 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557432 3.558754 2.529379 3.631771 3.688134 28 C 4.185379 4.691569 3.804258 4.784196 4.697693 29 C 4.494177 5.048797 4.347016 5.135729 5.138184 30 C 4.200640 4.366722 3.844402 4.425719 4.666268 31 C 3.551996 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595790 7.552555 33 H 1.080664 2.847614 3.526462 4.801395 5.821321 34 H 4.364516 2.663456 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685929 5.840134 4.953269 5.697662 37 H 8.534692 6.468533 6.753666 6.299218 7.052492 38 H 9.997861 8.253969 8.482725 8.257847 8.857756 39 H 8.554420 7.242202 6.880394 7.045087 7.164567 40 H 6.797983 5.117174 4.578740 4.582197 4.736000 41 H 3.863591 3.802573 2.722950 3.875165 3.838183 42 H 5.318185 6.093943 5.431337 6.189489 6.109521 43 H 4.864062 5.049451 4.694523 5.099557 5.379665 44 H 2.727917 1.090509 2.193503 2.811182 4.225844 45 H 3.309904 1.091116 2.181705 2.753188 4.188166 46 H 5.988329 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202077 6.705111 27 C 4.868782 7.214312 6.515927 10.419086 7.308476 28 C 6.129100 8.515566 7.875229 11.751145 8.693061 29 C 6.577131 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201889 7.933824 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406433 7.713091 32 H 6.758571 7.926632 7.031023 8.800489 7.105356 33 H 5.676882 7.564085 7.156317 11.192964 8.008635 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746885 2.727971 4.584405 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889206 7.110275 6.236284 9.646879 6.839747 42 H 7.644924 10.048575 9.603942 13.824432 10.567570 43 H 6.510080 8.765700 8.639046 13.542102 9.826071 44 H 3.359328 5.080110 4.953212 9.799766 6.063426 45 H 2.559075 3.872509 3.486172 8.044684 4.415594 46 H 2.756284 4.797772 4.168815 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626990 9.520596 9.268620 8.057424 6.989166 28 C 10.013287 10.904901 10.627498 9.395516 8.354353 29 C 10.780206 11.772955 11.622262 10.444062 9.319508 30 C 10.267460 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076602 7.823988 32 H 7.864992 8.296987 8.020529 7.270398 6.782695 33 H 9.012679 9.970501 10.030230 9.139663 8.091007 34 H 5.029859 5.920569 5.767983 4.661205 3.470830 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261534 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951588 8.567898 7.305641 6.341107 42 H 11.858773 12.839062 12.658865 11.460855 10.359855 43 H 11.003301 12.152290 12.248397 11.207925 9.956681 44 H 7.008998 8.164327 8.484995 7.726771 6.498034 45 H 5.334348 6.431886 6.740047 6.042479 4.861827 46 H 6.414723 7.393657 7.255677 6.089229 4.861905 47 H 6.811120 7.960441 8.092356 7.110086 5.798266 48 H 7.818085 8.910453 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412390 6.187789 6.973127 7.047628 33 H 3.029310 3.508542 3.876003 3.858792 3.417015 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761855 4.048070 5.009113 5.062307 4.101967 36 H 7.271817 8.289980 9.586968 10.019022 9.199553 37 H 8.272368 9.073411 10.446793 11.099631 10.461926 38 H 9.975282 10.539639 11.924931 12.764264 12.310583 39 H 8.075298 8.096899 9.379065 10.520094 10.510205 40 H 5.840324 6.067438 7.410471 8.422181 8.265169 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907892 4.960293 4.030879 45 H 3.453172 4.465109 5.683953 6.108611 5.413790 46 H 3.330038 3.685500 4.786100 5.491259 5.257749 47 H 4.009214 4.748962 5.679624 6.002484 5.433570 48 H 2.665094 3.207622 3.966950 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985356 4.936085 0.000000 35 H 2.822180 7.099967 4.713905 3.478381 0.000000 36 H 7.829334 8.731709 8.488285 5.171524 5.219350 37 H 9.082471 8.325379 9.186817 5.558742 6.815431 38 H 10.966874 9.045875 10.806722 6.942830 8.936764 39 H 9.374320 7.323516 9.420917 4.961549 8.060676 40 H 7.073793 6.435430 7.515623 2.703076 5.604243 41 H 3.371247 5.057707 4.093742 3.176216 4.531419 42 H 3.392062 7.730254 4.620846 6.934220 6.071494 43 H 2.137771 7.852087 3.940470 6.552809 4.572806 44 H 2.797308 5.163313 2.684340 3.641833 2.564978 45 H 4.096397 4.613533 3.793064 2.552804 3.055606 46 H 4.260119 7.310129 6.158554 2.615638 3.063795 47 H 4.433353 8.529830 6.745893 3.862467 2.517341 48 H 3.079646 7.765021 5.621513 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732041 9.991645 7.243300 5.377513 42 H 11.087155 12.184155 13.834853 11.494655 9.442904 43 H 9.714901 11.114564 13.068599 11.478560 9.188263 44 H 5.966024 7.011597 8.965290 8.253391 6.074674 45 H 4.771271 5.428279 7.243943 6.627364 4.575178 46 H 5.814008 6.860875 8.424754 6.308686 3.967772 47 H 5.432698 7.011857 8.900490 7.515376 5.117023 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956905 4.509781 0.000000 45 H 4.539673 7.164237 6.067644 1.773169 0.000000 46 H 3.523847 6.455176 6.092782 4.758806 4.400522 47 H 4.916984 6.925733 6.014432 4.911437 4.844900 48 H 3.563077 5.188440 4.586215 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677206244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133143215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000010 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000229 -0.000002986 -0.000001948 2 9 -0.000000523 -0.000001583 -0.000000921 3 9 0.000002128 0.000002630 0.000001286 4 8 0.000000643 0.000000706 0.000000341 5 7 -0.000001714 0.000000940 0.000000527 6 7 -0.000002292 0.000001554 0.000001373 7 7 -0.000003027 0.000002267 0.000001428 8 7 0.000000384 -0.000000809 -0.000000601 9 7 0.000000131 0.000001972 0.000001229 10 6 -0.000002692 0.000001931 0.000002415 11 6 -0.000002635 0.000001124 0.000001284 12 6 -0.000001434 -0.000000431 0.000000025 13 6 0.000000101 -0.000000161 -0.000000158 14 6 0.000000711 -0.000001332 -0.000000916 15 6 0.000002325 -0.000001139 -0.000001119 16 6 0.000000408 -0.000001667 -0.000001171 17 6 -0.000000339 -0.000002538 -0.000001532 18 6 0.000000138 -0.000001477 -0.000000895 19 6 0.000000168 0.000001346 0.000000938 20 6 0.000000016 -0.000000684 -0.000000418 21 6 -0.000000684 -0.000001050 -0.000000693 22 6 -0.000000756 -0.000000325 -0.000000084 23 6 0.000000050 0.000000718 0.000000405 24 6 0.000000805 0.000001088 0.000000413 25 6 0.000000675 0.000000448 0.000000193 26 6 0.000000517 0.000000175 0.000000052 27 6 0.000001148 0.000001280 0.000000611 28 6 0.000001446 0.000001565 0.000000811 29 6 0.000001120 0.000000867 0.000000346 30 6 0.000000435 -0.000000220 -0.000000223 31 6 0.000000214 -0.000000550 -0.000000339 32 1 -0.000002915 0.000003105 0.000002502 33 1 -0.000002193 0.000000665 0.000000938 34 1 0.000000564 0.000000471 0.000000189 35 1 0.000000346 -0.000001983 -0.000001314 36 1 -0.000000707 -0.000003144 -0.000001865 37 1 -0.000001273 -0.000001882 -0.000000951 38 1 -0.000001208 -0.000000683 -0.000000195 39 1 0.000001381 0.000001902 0.000000999 40 1 0.000001335 0.000000677 0.000000223 41 1 0.000001461 0.000001845 0.000000906 42 1 0.000001363 0.000001149 0.000000484 43 1 0.000000159 -0.000000815 -0.000000552 44 1 -0.000001813 -0.000000980 -0.000000350 45 1 -0.000001729 -0.000000648 -0.000000098 46 1 0.000002683 -0.000000430 -0.000000773 47 1 0.000002713 -0.000001945 -0.000001727 48 1 0.000002593 -0.000000962 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000054 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= -3.68D-11 DEPred=-5.48D-12 R= 6.72D+00 Trust test= 6.72D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00230 0.00295 0.00339 0.00490 0.00617 Eigenvalues --- 0.00866 0.00972 0.01515 0.01575 0.01655 Eigenvalues --- 0.01810 0.01899 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02156 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02240 0.02265 0.02290 0.02448 Eigenvalues --- 0.02485 0.02545 0.03136 0.03420 0.04682 Eigenvalues --- 0.04801 0.04910 0.05266 0.05475 0.05558 Eigenvalues --- 0.05636 0.06035 0.06296 0.06728 0.07222 Eigenvalues --- 0.07271 0.08448 0.08486 0.09375 0.12679 Eigenvalues --- 0.15113 0.15720 0.15800 0.15941 0.15983 Eigenvalues --- 0.15998 0.16001 0.16004 0.16012 0.16015 Eigenvalues --- 0.16023 0.16113 0.16171 0.16890 0.18487 Eigenvalues --- 0.19281 0.20715 0.21237 0.22018 0.22199 Eigenvalues --- 0.22754 0.22953 0.23383 0.23698 0.23955 Eigenvalues --- 0.24284 0.24732 0.24952 0.24968 0.24996 Eigenvalues --- 0.25178 0.25511 0.25813 0.26015 0.26995 Eigenvalues --- 0.27807 0.28821 0.29606 0.30152 0.30482 Eigenvalues --- 0.31923 0.33486 0.34390 0.34455 0.34575 Eigenvalues --- 0.34604 0.34770 0.34899 0.34976 0.35292 Eigenvalues --- 0.35361 0.35390 0.35417 0.35431 0.35462 Eigenvalues --- 0.35665 0.35914 0.35967 0.36545 0.37165 Eigenvalues --- 0.41008 0.41474 0.42114 0.42304 0.42777 Eigenvalues --- 0.43035 0.43760 0.45378 0.46128 0.46453 Eigenvalues --- 0.46754 0.47007 0.47179 0.47499 0.47644 Eigenvalues --- 0.47916 0.48303 0.49590 0.51146 0.52204 Eigenvalues --- 0.52606 0.54234 0.55036 0.56148 0.59833 Eigenvalues --- 0.63983 0.67388 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.39473697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29532846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 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-3.10351 D102 0.03240 0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.585659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984253 6.706262 2 9 0 -2.014389 10.796714 2.824215 3 9 0 2.463638 9.476475 0.054194 4 8 0 1.049206 8.394202 4.507268 5 7 0 1.083062 11.159944 5.095574 6 7 0 2.108594 10.875463 5.924760 7 7 0 2.701058 12.489802 4.454108 8 7 0 -0.529423 7.361500 6.476579 9 7 0 3.815002 4.264346 11.912637 10 6 0 3.051108 11.699786 5.501940 11 6 0 1.454276 12.114823 4.224517 12 6 0 -0.144483 10.404090 5.144574 13 6 0 -0.084110 9.167655 4.204791 14 6 0 -1.387658 8.321988 4.372562 15 6 0 -1.376607 7.099724 3.447346 16 6 0 -1.519674 7.874209 5.800049 17 6 0 -2.201416 7.296704 8.061924 18 6 0 -0.888161 7.035731 7.764610 19 6 0 3.016111 4.736557 11.211090 20 6 0 0.111777 6.450666 8.664172 21 6 0 -0.089843 6.417365 10.052413 22 6 0 0.857287 5.852933 10.892011 23 6 0 2.034552 5.316107 10.349393 24 6 0 2.251876 5.351106 8.964614 25 6 0 1.295169 5.914847 8.134204 26 6 0 0.062801 9.644540 2.768813 27 6 0 1.203589 9.323565 2.033322 28 6 0 1.350485 9.800573 0.738708 29 6 0 0.394066 10.599759 0.128398 30 6 0 -0.749453 10.926327 0.851611 31 6 0 -0.894098 10.448233 2.145013 32 1 0 4.024313 11.735895 5.972652 33 1 0 0.793124 12.501556 3.462186 34 1 0 0.850101 7.942045 5.352281 35 1 0 -2.242517 8.956699 4.125365 36 1 0 -2.739546 7.104388 8.979592 37 1 0 -0.985667 6.851933 10.484635 38 1 0 0.697510 5.832512 11.965096 39 1 0 3.163851 4.934723 8.549101 40 1 0 1.454584 5.937092 7.061519 41 1 0 1.972570 8.706206 2.480963 42 1 0 0.543261 10.955753 -0.885252 43 1 0 -1.529951 11.547871 0.425550 44 1 0 -0.974898 11.057111 4.874050 45 1 0 -0.276509 10.078923 6.177710 46 1 0 -0.498330 6.482901 3.651045 47 1 0 -2.273691 6.494700 3.601347 48 1 0 -1.346458 7.412720 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.621998 4.241503 4.796020 0.000000 5 N 5.414202 3.858136 5.491409 2.827822 0.000000 6 N 5.917863 5.159319 6.045393 3.047662 1.349146 7 N 7.604102 5.268637 5.338142 4.416489 2.190413 8 N 2.553794 5.229300 7.394495 2.727036 4.351489 9 N 9.344854 12.619550 13.023639 8.918791 10.073982 10 C 7.198364 5.800432 5.913221 3.990473 2.080809 11 C 6.559018 3.966093 5.036992 3.753271 1.344743 12 C 4.052467 3.005789 5.794371 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900307 2.441653 3.831605 15 C 3.744807 3.802998 5.648885 2.946808 5.025138 16 C 1.735293 4.200162 7.172788 2.922468 4.250479 17 C 1.714943 6.302272 9.520392 4.940306 5.874662 18 C 2.541743 6.310379 8.754560 4.026054 5.293261 19 C 8.184122 11.505263 12.134594 7.885956 9.077230 20 C 3.979970 7.583786 9.424357 4.683584 5.987954 21 C 4.700469 8.667722 10.763029 5.996161 6.959742 22 C 6.075080 9.888216 11.539874 6.874577 7.862189 23 C 6.759610 10.151812 11.112331 6.676526 7.915705 24 C 6.290313 9.249873 9.821359 5.529446 7.076594 25 C 4.973014 7.936106 8.907137 4.400269 6.065419 26 C 5.254803 2.375982 3.627867 2.357661 2.958242 27 C 6.423554 3.626439 2.351181 2.647256 3.572703 28 C 7.602490 4.082157 1.346369 4.033695 4.571836 29 C 7.848438 3.620342 2.355929 4.946533 5.045925 30 C 6.926560 2.346919 3.614125 4.796943 4.628597 31 C 5.593913 1.355657 4.073110 3.684525 3.622362 32 H 7.993126 6.874637 6.524480 4.708028 3.122810 33 H 6.729290 3.345986 4.853467 4.245955 2.133529 34 H 4.077169 4.769230 5.746973 0.978843 3.236517 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600125 6.001662 6.793045 37 H 4.426903 8.677649 11.295133 6.499862 7.202817 38 H 6.776671 10.749577 12.580432 7.893361 8.701754 39 H 7.115664 9.692854 9.658222 5.725044 7.416866 40 H 4.911199 7.321506 7.915051 3.567340 5.592956 41 H 6.561676 4.514852 2.593004 2.248525 3.694354 42 H 8.887258 4.508549 2.599744 5.991394 6.008607 43 H 7.368474 2.559788 4.514126 5.766984 5.365394 44 H 4.108781 2.313044 6.128047 3.364909 2.072402 45 H 3.472700 3.844656 6.735636 2.717753 2.046475 46 H 4.221849 4.646618 5.538237 2.604046 5.144142 47 H 3.518551 4.379326 6.626882 3.933249 5.938435 48 H 4.646062 3.475216 4.927555 3.337847 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389512 0.000000 9 N 9.081485 11.159241 7.616897 0.000000 10 C 1.321597 1.358164 5.708840 9.847149 0.000000 11 C 2.203400 1.322039 5.621469 11.238781 2.086610 12 C 2.430481 3.595002 3.343616 9.958949 3.466748 13 C 3.268464 4.342347 2.936243 9.932594 4.233660 14 C 4.599275 5.839086 2.466980 10.019225 5.691016 15 C 5.704420 6.833291 3.156343 10.327310 6.707205 16 C 4.710351 6.397643 1.304286 8.879957 5.967911 17 C 5.995929 8.001178 2.305011 7.760185 7.316397 18 C 5.206643 7.320438 1.376170 6.856125 6.510833 19 C 8.151995 10.289259 6.471223 1.163349 9.004564 20 C 5.574090 7.803857 2.454856 5.389471 6.796517 21 C 6.461058 8.718063 3.724407 4.831536 7.646983 22 C 7.173921 9.428367 4.867728 3.509041 8.249327 23 C 7.105582 9.309163 5.075066 2.592284 8.079762 24 C 6.307119 8.456204 4.238823 3.509310 7.275618 25 C 5.490994 7.664833 2.858262 4.832212 6.593760 26 C 3.957328 4.230382 4.394374 11.253223 4.541366 27 C 4.286107 4.257661 5.157089 11.402459 4.592502 28 C 5.350257 4.781234 6.512011 12.711426 5.402547 29 C 6.050903 5.254164 7.185997 13.809727 6.094661 30 C 5.823046 5.227664 6.663083 13.695348 6.055417 31 C 4.846150 4.735512 5.331357 12.482891 5.329165 32 H 2.100623 2.150664 6.334491 9.547318 1.081666 33 H 3.230931 2.150410 6.103759 12.181688 3.146733 34 H 3.242912 4.991477 1.871942 8.084206 4.357459 35 H 5.084452 6.085214 3.317764 10.924895 6.118984 36 H 6.859844 8.892854 3.349004 7.722091 8.169665 37 H 6.823174 9.041281 4.065996 5.637484 8.038936 38 H 7.994259 10.234679 5.828120 3.490079 9.040836 39 H 6.579751 8.605949 4.881072 3.490957 7.420511 40 H 5.109546 7.161724 2.511449 5.648274 6.179792 41 H 4.072336 4.328926 4.902362 10.586839 4.387605 42 H 6.988060 5.959711 8.262316 14.807606 6.902109 43 H 6.628156 5.917597 7.425747 14.614084 6.839512 44 H 3.262654 3.967570 4.052664 10.891580 4.125046 45 H 2.527286 4.201077 2.745482 9.134504 3.762566 46 H 5.591103 6.853017 2.959146 9.580226 6.575729 47 H 6.617685 7.836873 3.472863 10.541547 7.684964 48 H 6.028995 6.810043 4.157530 11.270970 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162684 4.732626 4.781309 3.914690 4.691848 18 C 6.619399 4.331684 4.226573 3.661959 4.345279 19 C 10.280580 8.883292 8.850662 8.888979 9.228014 20 C 7.320896 5.299321 5.225561 4.916103 5.463684 21 C 8.295161 6.323277 6.462106 6.129650 6.763748 22 C 9.166413 7.399297 7.522800 7.323880 7.871963 23 C 9.169153 7.597757 7.555084 7.514609 7.902883 24 C 8.297743 6.772583 6.532901 6.569573 6.831090 25 C 7.331485 5.582454 5.284266 5.209783 5.523492 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557429 3.558753 2.529378 3.631772 3.688135 28 C 4.185377 4.691568 3.804257 4.784196 4.697694 29 C 4.494180 5.048796 4.347016 5.135729 5.138184 30 C 4.200647 4.366721 3.844401 4.425719 4.666268 31 C 3.552002 3.092125 2.557077 3.118733 3.625107 32 H 3.131239 4.454018 5.157551 6.595793 7.552562 33 H 1.080664 2.847614 3.526457 4.801394 5.821318 34 H 4.364510 2.663457 1.921355 2.472200 3.049018 35 H 4.863112 2.745082 2.170146 1.093045 2.158209 36 H 8.081047 5.685925 5.840132 4.953269 5.697664 37 H 8.534659 6.468513 6.753652 6.299213 7.052494 38 H 9.997834 8.253956 8.482715 8.257844 8.857757 39 H 8.554443 7.242227 6.880407 7.045089 7.164558 40 H 6.798010 5.117203 4.578757 4.582200 4.735990 41 H 3.863584 3.802572 2.722949 3.875166 3.838185 42 H 5.318188 6.093942 5.431337 6.189489 6.109522 43 H 4.864072 5.049450 4.694523 5.099556 5.379663 44 H 2.727917 1.090509 2.193503 2.811185 4.225846 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988328 4.210885 2.772384 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590447 2.535615 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942874 3.760027 2.451199 2.424731 25 C 4.148581 3.760433 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868781 7.214310 6.515925 10.419084 7.308473 28 C 6.129099 8.515565 7.875226 11.751142 8.693058 29 C 6.577130 8.977055 8.523974 12.809305 9.494951 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574578 11.406433 7.713090 32 H 6.758565 7.926612 7.031007 8.800478 7.105340 33 H 5.676881 7.564083 7.156314 11.192962 8.008631 34 H 2.412662 4.131633 3.108424 7.020854 3.706475 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889205 7.110273 6.236281 9.646875 6.839744 42 H 7.644924 10.048574 9.603940 13.824430 10.567568 43 H 6.510080 8.765700 8.639046 13.542103 9.826071 44 H 3.359333 5.080113 4.953217 9.799777 6.063434 45 H 2.559072 3.872502 3.486171 8.044696 4.415599 46 H 2.756284 4.797773 4.168814 8.517939 5.050219 47 H 2.702939 4.532679 4.420992 9.432988 5.596838 48 H 3.435156 5.726846 5.396892 10.189276 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949208 7.849431 6.649569 27 C 8.626980 9.520587 9.268617 8.057428 6.989172 28 C 10.013278 10.904891 10.627495 9.395519 8.354358 29 C 10.780197 11.772947 11.622259 10.444066 9.319513 30 C 10.267452 11.363563 11.376868 10.291350 9.073675 31 C 8.911885 10.034645 10.110765 9.076608 7.823995 32 H 7.864953 8.296950 8.020517 7.270412 6.782709 33 H 9.012664 9.970487 10.030227 9.139672 8.091017 34 H 5.029849 5.920562 5.767981 4.661211 3.470838 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567894 7.305644 6.341112 42 H 11.858764 12.839054 12.658863 11.460859 10.359860 43 H 11.003295 12.152285 12.248397 11.207931 9.956687 44 H 7.008994 8.164326 8.485005 7.726789 6.498053 45 H 5.334339 6.431883 6.740056 6.042500 4.861849 46 H 6.414722 7.393656 7.255672 6.089221 4.861897 47 H 6.811125 7.960444 8.092353 7.110077 5.798257 48 H 7.818085 8.910451 8.888916 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412407 6.187810 6.973149 7.047646 33 H 3.029303 3.508527 3.875989 3.858785 3.417015 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289978 9.586967 10.019021 9.199552 37 H 8.272354 9.073395 10.446778 11.099617 10.461913 38 H 9.975271 10.539626 11.924918 12.764252 12.310573 39 H 8.075309 8.096910 9.379074 10.520104 10.510215 40 H 5.840339 6.067452 7.410483 8.422192 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907886 4.960287 4.030874 45 H 3.453172 4.465110 5.683953 6.108610 5.413788 46 H 3.330039 3.685502 4.786101 5.491259 5.257749 47 H 4.009214 4.748964 5.679626 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283554 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363934 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985356 4.936076 0.000000 35 H 2.822180 7.099969 4.713909 3.478381 0.000000 36 H 7.829332 8.731685 8.488283 5.171521 5.219350 37 H 9.082458 8.325321 9.186791 5.558727 6.815425 38 H 10.966865 9.045824 10.806701 6.942819 8.936761 39 H 9.374331 7.323552 9.420935 4.961561 8.060679 40 H 7.073806 6.435468 7.515645 2.703097 5.604247 41 H 3.371247 5.057723 4.093724 3.176216 4.531420 42 H 3.392061 7.730278 4.620839 6.934219 6.071495 43 H 2.137772 7.852105 3.940476 6.552809 4.572806 44 H 2.797303 5.163312 2.684341 3.641835 2.564980 45 H 4.096395 4.613532 3.793065 2.552808 3.055601 46 H 4.260119 7.310137 6.158549 2.615640 3.063795 47 H 4.433352 8.529834 6.745891 3.862468 2.517341 48 H 3.079645 7.765031 5.621509 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732025 9.991631 7.243310 5.377527 42 H 11.087154 12.184140 13.834841 11.494665 9.442915 43 H 9.714901 11.114552 13.068590 11.478571 9.188274 44 H 5.966027 7.011583 8.965284 8.253416 6.074702 45 H 4.771263 5.428257 7.243933 6.627395 4.575212 46 H 5.814010 6.860877 8.424754 6.308675 3.967759 47 H 5.432703 7.011867 8.900496 7.515362 5.117006 48 H 6.732084 8.111646 9.907444 8.018064 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509777 0.000000 45 H 4.539675 7.164236 6.067641 1.773169 0.000000 46 H 3.523851 6.455176 6.092781 4.758808 4.400524 47 H 4.916986 6.925733 6.014431 4.911439 4.844898 48 H 3.563080 5.188440 4.586213 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677373981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133311033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000278 -0.000003027 -0.000001771 2 9 -0.000000443 -0.000001602 -0.000000968 3 9 0.000002199 0.000002606 0.000001245 4 8 0.000000631 0.000000802 0.000000384 5 7 -0.000002475 0.000000494 0.000001157 6 7 -0.000002179 0.000001448 0.000001150 7 7 -0.000002425 0.000002175 0.000002266 8 7 0.000000371 -0.000000908 -0.000000777 9 7 0.000000068 0.000002002 0.000001182 10 6 -0.000002729 0.000002533 0.000001625 11 6 -0.000002220 0.000000923 0.000001161 12 6 -0.000001374 -0.000000348 -0.000000055 13 6 0.000000110 -0.000000086 -0.000000163 14 6 0.000000786 -0.000001252 -0.000000986 15 6 0.000002268 -0.000001085 -0.000001114 16 6 0.000000488 -0.000001701 -0.000001024 17 6 -0.000000447 -0.000002539 -0.000001625 18 6 -0.000000044 -0.000001316 -0.000000851 19 6 0.000000134 0.000001389 0.000000886 20 6 0.000000034 -0.000000662 -0.000000440 21 6 -0.000000701 -0.000001072 -0.000000483 22 6 -0.000000538 -0.000000472 -0.000000171 23 6 0.000000025 0.000000720 0.000000441 24 6 0.000000781 0.000001101 0.000000680 25 6 0.000000846 0.000000368 0.000000077 26 6 0.000000494 0.000000148 0.000000012 27 6 0.000001231 0.000001223 0.000000575 28 6 0.000001347 0.000001626 0.000000812 29 6 0.000001176 0.000000864 0.000000279 30 6 0.000000469 -0.000000213 -0.000000191 31 6 0.000000037 -0.000000498 -0.000000350 32 1 -0.000003104 0.000003033 0.000002423 33 1 -0.000002409 0.000000791 0.000000732 34 1 0.000000580 0.000000387 0.000000216 35 1 0.000000349 -0.000001984 -0.000001341 36 1 -0.000000682 -0.000003142 -0.000001889 37 1 -0.000001317 -0.000001898 -0.000000968 38 1 -0.000001244 -0.000000694 -0.000000229 39 1 0.000001375 0.000001951 0.000000985 40 1 0.000001331 0.000000737 0.000000197 41 1 0.000001452 0.000001841 0.000000911 42 1 0.000001362 0.000001144 0.000000491 43 1 0.000000142 -0.000000812 -0.000000539 44 1 -0.000001874 -0.000001056 -0.000000300 45 1 -0.000001681 -0.000000607 -0.000000086 46 1 0.000002741 -0.000000440 -0.000000755 47 1 0.000002735 -0.000001932 -0.000001719 48 1 0.000002601 -0.000000961 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001349 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 0.000000059 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= 4.96D-11 DEPred=-6.59D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00285 0.00323 0.00455 0.00723 Eigenvalues --- 0.00873 0.00962 0.01490 0.01578 0.01655 Eigenvalues --- 0.01811 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02263 0.02289 0.02440 Eigenvalues --- 0.02488 0.02551 0.03142 0.03422 0.04679 Eigenvalues --- 0.04800 0.04897 0.05263 0.05477 0.05556 Eigenvalues --- 0.05636 0.06035 0.06279 0.06744 0.07249 Eigenvalues --- 0.07326 0.08482 0.08505 0.09352 0.12690 Eigenvalues --- 0.15185 0.15707 0.15763 0.15934 0.15982 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16022 0.16102 0.16175 0.16934 0.18500 Eigenvalues --- 0.19217 0.20503 0.21282 0.22006 0.22116 Eigenvalues --- 0.22636 0.22951 0.23459 0.23669 0.23986 Eigenvalues --- 0.24274 0.24731 0.24949 0.24972 0.25002 Eigenvalues --- 0.25186 0.25526 0.25817 0.26040 0.26982 Eigenvalues --- 0.27821 0.28820 0.29626 0.30159 0.30501 Eigenvalues --- 0.31806 0.33481 0.34377 0.34454 0.34557 Eigenvalues --- 0.34604 0.34777 0.34898 0.34963 0.35293 Eigenvalues --- 0.35360 0.35390 0.35420 0.35431 0.35462 Eigenvalues --- 0.35665 0.35913 0.36029 0.36554 0.37113 Eigenvalues --- 0.40818 0.41387 0.42200 0.42308 0.42820 Eigenvalues --- 0.42972 0.43808 0.45379 0.46181 0.46520 Eigenvalues --- 0.46748 0.46947 0.47196 0.47479 0.47655 Eigenvalues --- 0.47900 0.48390 0.49534 0.51213 0.52332 Eigenvalues --- 0.52546 0.54238 0.54774 0.56108 0.59479 Eigenvalues --- 0.63997 0.67516 1.25824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.03957691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32517155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 -0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 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0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000016 0.000004 NO Predicted change in Energy=-7.442762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706260 2 9 0 -2.014386 10.796722 2.824220 3 9 0 2.463629 9.476468 0.054188 4 8 0 1.049205 8.394199 4.507266 5 7 0 1.083069 11.159939 5.095574 6 7 0 2.108604 10.875451 5.924753 7 7 0 2.701069 12.489790 4.454103 8 7 0 -0.529425 7.361502 6.476580 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051120 11.699771 5.501930 11 6 0 1.454283 12.114817 4.224516 12 6 0 -0.144478 10.404088 5.144577 13 6 0 -0.084111 9.167655 4.204791 14 6 0 -1.387660 8.321991 4.372563 15 6 0 -1.376612 7.099727 3.447345 16 6 0 -1.519676 7.874210 5.800049 17 6 0 -2.201420 7.296697 8.061921 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016113 4.736570 11.211095 20 6 0 0.111775 6.450666 8.664173 21 6 0 -0.089857 6.417342 10.052411 22 6 0 0.857274 5.852914 10.892011 23 6 0 2.034553 5.316115 10.349397 24 6 0 2.251890 5.351138 8.964621 25 6 0 1.295181 5.914874 8.134209 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323562 2.033319 28 6 0 1.350479 9.800571 0.738705 29 6 0 0.394062 10.599761 0.128398 30 6 0 -0.749454 10.926333 0.851614 31 6 0 -0.894098 10.448238 2.145016 32 1 0 4.024327 11.735873 5.972637 33 1 0 0.793130 12.501556 3.462189 34 1 0 0.850101 7.942042 5.352278 35 1 0 -2.242518 8.956703 4.125367 36 1 0 -2.739552 7.104380 8.979589 37 1 0 -0.985693 6.851887 10.484632 38 1 0 0.697486 5.832474 11.965094 39 1 0 3.163876 4.934777 8.549111 40 1 0 1.454607 5.937137 7.061526 41 1 0 1.972564 8.706199 2.480957 42 1 0 0.543256 10.955755 -0.885252 43 1 0 -1.529950 11.547880 0.425555 44 1 0 -0.974893 11.057111 4.874058 45 1 0 -0.276501 10.078919 6.177712 46 1 0 -0.498335 6.482904 3.651042 47 1 0 -2.273696 6.494704 3.601348 48 1 0 -1.346465 7.412724 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414210 3.858134 5.491411 2.827821 0.000000 6 N 5.917872 5.159317 6.045390 3.047656 1.349146 7 N 7.604110 5.268634 5.338140 4.416486 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351487 9 N 9.344855 12.619547 13.023642 8.918791 10.073971 10 C 7.198373 5.800429 5.913216 3.990467 2.080810 11 C 6.559025 3.966090 5.036994 3.753270 1.344743 12 C 4.052474 3.005789 5.794373 2.422952 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744803 3.803000 5.648882 2.946807 5.025137 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302275 9.520393 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293263 19 C 8.184123 11.505261 12.134597 7.885956 9.077220 20 C 3.979970 7.583786 9.424359 4.683586 5.987951 21 C 4.700469 8.667729 10.763040 5.996171 6.959757 22 C 6.075080 9.888221 11.539884 6.874586 7.862199 23 C 6.759611 10.151810 11.112334 6.676527 7.915697 24 C 6.290315 9.249865 9.821354 5.529438 7.076569 25 C 4.973016 7.936098 8.907130 4.400259 6.065394 26 C 5.254805 2.375982 3.627868 2.357661 2.958242 27 C 6.423555 3.626439 2.351181 2.647256 3.572704 28 C 7.602491 4.082157 1.346369 4.033695 4.571837 29 C 7.848439 3.620342 2.355929 4.946534 5.045926 30 C 6.926562 2.346919 3.614125 4.796943 4.628597 31 C 5.593916 1.355657 4.073110 3.684525 3.622361 32 H 7.993136 6.874634 6.524472 4.708021 3.122810 33 H 6.729297 3.345984 4.853473 4.245956 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236515 35 H 2.858949 2.265104 6.244396 3.361204 4.105494 36 H 2.451056 7.214417 10.600126 6.001665 6.793052 37 H 4.426902 8.677663 11.295150 6.499880 7.202849 38 H 6.776670 10.749585 12.580447 7.893374 8.701774 39 H 7.115666 9.692841 9.658210 5.725028 7.416827 40 H 4.911203 7.321492 7.915035 3.567317 5.592913 41 H 6.561677 4.514852 2.593004 2.248525 3.694356 42 H 8.887259 4.508549 2.599745 5.991394 6.008608 43 H 7.368476 2.559787 4.514127 5.766984 5.365393 44 H 4.108786 2.313045 6.128052 3.364909 2.072402 45 H 3.472710 3.844657 6.735637 2.717750 2.046474 46 H 4.221847 4.646619 5.538232 2.604044 5.144139 47 H 3.518545 4.379330 6.626878 3.933248 5.938434 48 H 4.646059 3.475219 4.927552 3.337848 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428493 6.389511 0.000000 9 N 9.081472 11.159228 7.616898 0.000000 10 C 1.321597 1.358164 5.708837 9.847135 0.000000 11 C 2.203400 1.322040 5.621467 11.238770 2.086609 12 C 2.430481 3.595003 3.343613 9.958939 3.466748 13 C 3.268461 4.342346 2.936243 9.932592 4.233657 14 C 4.599273 5.839084 2.466981 10.019226 5.691014 15 C 5.704417 6.833288 3.156345 10.327316 6.707200 16 C 4.710352 6.397644 1.304286 8.879957 5.967912 17 C 5.995938 8.001186 2.305011 7.760187 7.316406 18 C 5.206646 7.320441 1.376170 6.856126 6.510835 19 C 8.151983 10.289248 6.471223 1.163349 9.004552 20 C 5.574089 7.803855 2.454857 5.389471 6.796516 21 C 6.461078 8.718082 3.724410 4.831536 7.647004 22 C 7.173935 9.428381 4.867730 3.509041 8.249343 23 C 7.105573 9.309155 5.075067 2.592284 8.079753 24 C 6.307087 8.456175 4.238822 3.509310 7.275585 25 C 5.490963 7.664805 2.858260 4.832212 6.593728 26 C 3.957324 4.230380 4.394375 11.253222 4.541361 27 C 4.286104 4.257659 5.157090 11.402460 4.592497 28 C 5.350254 4.781231 6.512012 12.711428 5.402542 29 C 6.050900 5.254161 7.185998 13.809727 6.094656 30 C 5.823043 5.227660 6.663083 13.695347 6.055412 31 C 4.846148 4.735509 5.331358 12.482889 5.329161 32 H 2.100622 2.150663 6.334488 9.547302 1.081666 33 H 3.230931 2.150410 6.103758 12.181678 3.146732 34 H 3.242907 4.991474 1.871943 8.084206 4.357454 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859855 8.892864 3.349004 7.722094 8.169676 37 H 6.823213 9.041319 4.066001 5.637483 8.038977 38 H 7.994285 10.234706 5.828123 3.490079 9.040866 39 H 6.579700 8.605900 4.881070 3.490957 7.420456 40 H 5.109492 7.161676 2.511446 5.648274 6.179737 41 H 4.072333 4.328925 4.902363 10.586842 4.387600 42 H 6.988057 5.959709 8.262316 14.807607 6.902104 43 H 6.628154 5.917593 7.425747 14.614082 6.839507 44 H 3.262655 3.967572 4.052660 10.891568 4.125048 45 H 2.527286 4.201077 2.745478 9.134491 3.762566 46 H 5.591097 6.853012 2.959149 9.580235 6.575722 47 H 6.617682 7.836870 3.472864 10.541554 7.684960 48 H 6.028992 6.810040 4.157532 11.270977 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781312 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345279 19 C 10.280570 8.883284 8.850661 8.888980 9.228020 20 C 7.320894 5.299318 5.225561 4.916104 5.463686 21 C 8.295177 6.323288 6.462115 6.129654 6.763748 22 C 9.166424 7.399303 7.522807 7.323883 7.871965 23 C 9.169145 7.597750 7.555083 7.514611 7.902888 24 C 8.297717 6.772563 6.532892 6.569572 6.831099 25 C 7.331460 5.582434 5.284256 5.209782 5.523500 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557429 3.558755 2.529379 3.631771 3.688133 28 C 4.185378 4.691570 3.804258 4.784195 4.697692 29 C 4.494179 5.048798 4.347016 5.135728 5.138183 30 C 4.200646 4.366722 3.844402 4.425719 4.666268 31 C 3.552000 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157547 6.595789 7.552555 33 H 1.080664 2.847615 3.526458 4.801395 5.821319 34 H 4.364508 2.663455 1.921355 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685930 5.840134 4.953269 5.697661 37 H 8.534691 6.468536 6.753668 6.299219 7.052492 38 H 9.997856 8.253970 8.482726 8.257848 8.857757 39 H 8.554402 7.242197 6.880392 7.045087 7.164569 40 H 6.797967 5.117169 4.578737 4.582197 4.736002 41 H 3.863585 3.802573 2.722950 3.875164 3.838181 42 H 5.318188 6.093943 5.431337 6.189489 6.109521 43 H 4.864070 5.049451 4.694523 5.099557 5.379665 44 H 2.727919 1.090509 2.193504 2.811184 4.225846 45 H 3.309904 1.091116 2.181704 2.753186 4.188165 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515927 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577131 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201890 7.933824 12.641657 9.044854 31 C 4.514005 6.830159 6.574580 11.406432 7.713091 32 H 6.758565 7.926621 7.031010 8.800464 7.105339 33 H 5.676883 7.564088 7.156316 11.192953 8.008630 34 H 2.412663 4.131636 3.108427 7.020854 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110274 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765701 8.639047 13.542101 9.826071 44 H 3.359332 5.080114 4.953215 9.799766 6.063428 45 H 2.559073 3.872508 3.486171 8.044684 4.415593 46 H 2.756284 4.797772 4.168816 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949208 7.849423 6.649561 27 C 8.626990 9.520596 9.268619 8.057421 6.989164 28 C 10.013287 10.904900 10.627497 9.395513 8.354351 29 C 10.780206 11.772955 11.622261 10.444060 9.319506 30 C 10.267460 11.363570 11.376868 10.291343 9.073668 31 C 8.911893 10.034651 10.110764 9.076600 7.823987 32 H 7.864976 8.296968 8.020506 7.270374 6.782674 33 H 9.012678 9.970497 10.030221 9.139650 8.090996 34 H 5.029859 5.920570 5.767982 4.661203 3.470828 35 H 6.797952 8.064098 8.383661 7.524505 6.151329 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174312 8.951588 8.567897 7.305638 6.341104 42 H 11.858774 12.839062 12.658864 11.460853 10.359853 43 H 11.003302 12.152291 12.248397 11.207924 9.956680 44 H 7.009001 8.164329 8.484995 7.726769 6.498033 45 H 5.334349 6.431887 6.740046 6.042477 4.861824 46 H 6.414724 7.393659 7.255679 6.089232 4.861908 47 H 6.811120 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507437 5.412400 6.187803 6.973142 7.047640 33 H 3.029305 3.508531 3.875993 3.858787 3.417015 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289980 9.586968 10.019022 9.199554 37 H 8.272370 9.073412 10.446794 11.099633 10.461928 38 H 9.975283 10.539639 11.924932 12.764265 12.310584 39 H 8.075295 8.096896 9.379061 10.520091 10.510202 40 H 5.840322 6.067434 7.410467 8.422178 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907890 4.960292 4.030878 45 H 3.453172 4.465110 5.683954 6.108611 5.413789 46 H 3.330037 3.685498 4.786098 5.491257 5.257748 47 H 4.009214 4.748961 5.679623 6.002483 5.433570 48 H 2.665094 3.207621 3.966950 4.283553 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363929 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985350 4.936076 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829334 8.731698 8.488289 5.171524 5.219350 37 H 9.082473 8.325366 9.186821 5.558744 6.815431 38 H 10.966875 9.045857 10.806720 6.942831 8.936764 39 H 9.374318 7.323490 9.420900 4.961546 8.060676 40 H 7.073791 6.435409 7.515609 2.703073 5.604243 41 H 3.371247 5.057716 4.093729 3.176215 4.531418 42 H 3.392062 7.730271 4.620842 6.934220 6.071495 43 H 2.137771 7.852099 3.940475 6.552809 4.572807 44 H 2.797307 5.163313 2.684344 3.641834 2.564980 45 H 4.096396 4.613532 3.793066 2.552805 3.055603 46 H 4.260119 7.310128 6.158548 2.615639 3.063795 47 H 4.433354 8.529828 6.745892 3.862467 2.517341 48 H 3.079646 7.765024 5.621510 3.717312 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732042 9.991645 7.243296 5.377508 42 H 11.087155 12.184156 13.834854 11.494652 9.442901 43 H 9.714902 11.114566 13.068600 11.478558 9.188261 44 H 5.966028 7.011602 8.965294 8.253387 6.074671 45 H 4.771270 5.428282 7.243945 6.627361 4.575174 46 H 5.814008 6.860875 8.424755 6.308690 3.967776 47 H 5.432697 7.011856 8.900490 7.515379 5.117026 48 H 6.732082 8.111646 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509780 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523845 6.455174 6.092781 4.758807 4.400522 47 H 4.916982 6.925733 6.014433 4.911440 4.844898 48 H 3.563077 5.188440 4.586214 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678317161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134254168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000010 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000003032 -0.000001898 2 9 -0.000000479 -0.000001602 -0.000000907 3 9 0.000002115 0.000002639 0.000001295 4 8 0.000000671 0.000000684 0.000000251 5 7 -0.000002070 0.000000834 0.000000615 6 7 -0.000002039 0.000001370 0.000001563 7 7 -0.000002990 0.000001904 0.000001943 8 7 0.000000459 -0.000000825 -0.000000618 9 7 0.000000109 0.000001981 0.000001213 10 6 -0.000002710 0.000002396 0.000001868 11 6 -0.000002319 0.000001408 0.000001068 12 6 -0.000001528 -0.000000521 -0.000000006 13 6 0.000000182 -0.000000122 -0.000000138 14 6 0.000000730 -0.000001379 -0.000000925 15 6 0.000002332 -0.000001117 -0.000001107 16 6 0.000000333 -0.000001616 -0.000001168 17 6 -0.000000382 -0.000002494 -0.000001578 18 6 0.000000000 -0.000001460 -0.000000863 19 6 0.000000169 0.000001349 0.000000926 20 6 0.000000052 -0.000000700 -0.000000385 21 6 -0.000000705 -0.000001040 -0.000000622 22 6 -0.000000628 -0.000000385 -0.000000141 23 6 -0.000000011 0.000000739 0.000000426 24 6 0.000000791 0.000001091 0.000000508 25 6 0.000000750 0.000000411 0.000000149 26 6 0.000000456 0.000000195 0.000000085 27 6 0.000001238 0.000001269 0.000000544 28 6 0.000001423 0.000001577 0.000000784 29 6 0.000001117 0.000000872 0.000000364 30 6 0.000000512 -0.000000232 -0.000000277 31 6 0.000000086 -0.000000527 -0.000000330 32 1 -0.000003014 0.000003044 0.000002515 33 1 -0.000002304 0.000000666 0.000000899 34 1 0.000000533 0.000000428 0.000000275 35 1 0.000000342 -0.000001955 -0.000001328 36 1 -0.000000668 -0.000003156 -0.000001872 37 1 -0.000001297 -0.000001870 -0.000000971 38 1 -0.000001228 -0.000000677 -0.000000213 39 1 0.000001368 0.000001909 0.000000983 40 1 0.000001315 0.000000691 0.000000198 41 1 0.000001460 0.000001841 0.000000919 42 1 0.000001359 0.000001144 0.000000499 43 1 0.000000157 -0.000000818 -0.000000547 44 1 -0.000001813 -0.000000962 -0.000000382 45 1 -0.000001715 -0.000000620 -0.000000037 46 1 0.000002690 -0.000000430 -0.000000768 47 1 0.000002710 -0.000001946 -0.000001727 48 1 0.000002596 -0.000000954 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001346 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 0.000000042 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= -1.27D-11 DEPred=-7.44D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00296 0.00340 0.00488 0.00639 Eigenvalues --- 0.00870 0.00971 0.01514 0.01577 0.01654 Eigenvalues --- 0.01811 0.01900 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02155 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02240 0.02266 0.02292 0.02454 Eigenvalues --- 0.02486 0.02544 0.03137 0.03421 0.04682 Eigenvalues --- 0.04803 0.04907 0.05266 0.05478 0.05557 Eigenvalues --- 0.05636 0.06033 0.06323 0.06727 0.07231 Eigenvalues --- 0.07274 0.08469 0.08487 0.09376 0.12673 Eigenvalues --- 0.15098 0.15726 0.15735 0.15923 0.15982 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16022 0.16101 0.16166 0.16890 0.18484 Eigenvalues --- 0.19251 0.20724 0.21295 0.22015 0.22184 Eigenvalues --- 0.22737 0.22957 0.23438 0.23721 0.23958 Eigenvalues --- 0.24289 0.24738 0.24952 0.24972 0.25002 Eigenvalues --- 0.25183 0.25514 0.25817 0.26028 0.26978 Eigenvalues --- 0.27774 0.28830 0.29616 0.30153 0.30485 Eigenvalues --- 0.31886 0.33477 0.34390 0.34458 0.34568 Eigenvalues --- 0.34607 0.34781 0.34901 0.34964 0.35294 Eigenvalues --- 0.35360 0.35390 0.35421 0.35432 0.35462 Eigenvalues --- 0.35665 0.35914 0.36013 0.36554 0.37135 Eigenvalues --- 0.40921 0.41443 0.42179 0.42306 0.42800 Eigenvalues --- 0.42940 0.43782 0.45378 0.46162 0.46501 Eigenvalues --- 0.46749 0.46938 0.47235 0.47430 0.47624 Eigenvalues --- 0.47884 0.48285 0.49535 0.51131 0.52286 Eigenvalues --- 0.52699 0.54196 0.55012 0.56178 0.59585 Eigenvalues --- 0.63937 0.67460 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.53101281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35231292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.603444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984255 6.706263 2 9 0 -2.014387 10.796714 2.824217 3 9 0 2.463639 9.476476 0.054195 4 8 0 1.049207 8.394200 4.507268 5 7 0 1.083062 11.159945 5.095572 6 7 0 2.108601 10.875461 5.924749 7 7 0 2.701052 12.489808 4.454102 8 7 0 -0.529423 7.361499 6.476580 9 7 0 3.815000 4.264343 11.912639 10 6 0 3.051110 11.699789 5.501927 11 6 0 1.454268 12.114829 4.224517 12 6 0 -0.144481 10.404088 5.144576 13 6 0 -0.084109 9.167654 4.204791 14 6 0 -1.387657 8.321987 4.372563 15 6 0 -1.376605 7.099723 3.447346 16 6 0 -1.519674 7.874209 5.800049 17 6 0 -2.201416 7.296706 8.061924 18 6 0 -0.888162 7.035730 7.764611 19 6 0 3.016109 4.736555 11.211091 20 6 0 0.111776 6.450665 8.664173 21 6 0 -0.089845 6.417363 10.052414 22 6 0 0.857285 5.852930 10.892012 23 6 0 2.034550 5.316105 10.349395 24 6 0 2.251875 5.351106 8.964616 25 6 0 1.295169 5.914847 8.134206 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800574 0.738710 29 6 0 0.394068 10.599761 0.128400 30 6 0 -0.749452 10.926328 0.851613 31 6 0 -0.894096 10.448233 2.145014 32 1 0 4.024318 11.735896 5.972632 33 1 0 0.793111 12.501566 3.462192 34 1 0 0.850102 7.942042 5.352281 35 1 0 -2.242516 8.956698 4.125365 36 1 0 -2.739546 7.104391 8.979593 37 1 0 -0.985670 6.851929 10.484635 38 1 0 0.697507 5.832507 11.965097 39 1 0 3.163851 4.934724 8.549104 40 1 0 1.454585 5.937093 7.061521 41 1 0 1.972572 8.706205 2.480963 42 1 0 0.543263 10.955755 -0.885250 43 1 0 -1.529949 11.547873 0.425552 44 1 0 -0.974899 11.057108 4.874054 45 1 0 -0.276504 10.078920 6.177712 46 1 0 -0.498329 6.482901 3.651046 47 1 0 -2.273690 6.494699 3.601347 48 1 0 -1.346456 7.412719 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414202 3.858132 5.491407 2.827825 0.000000 6 N 5.917867 5.159315 6.045380 3.047659 1.349146 7 N 7.604102 5.268630 5.338138 4.416495 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351492 9 N 9.344854 12.619550 13.023640 8.918791 10.073987 10 C 7.198367 5.800426 5.913208 3.990473 2.080810 11 C 6.559015 3.966086 5.036996 3.753279 1.344743 12 C 4.052465 3.005789 5.794371 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744808 3.802998 5.648886 2.946807 5.025138 16 C 1.735293 4.200161 7.172788 2.922469 4.250481 17 C 1.714943 6.302271 9.520393 4.940306 5.874663 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505263 12.134596 7.885956 9.077234 20 C 3.979970 7.583786 9.424358 4.683584 5.987957 21 C 4.700469 8.667722 10.763031 5.996162 6.959747 22 C 6.075080 9.888216 11.539876 6.874579 7.862194 23 C 6.759610 10.151811 11.112333 6.676527 7.915709 24 C 6.290313 9.249872 9.821361 5.529446 7.076597 25 C 4.973014 7.936105 8.907138 4.400269 6.065422 26 C 5.254802 2.375982 3.627868 2.357661 2.958240 27 C 6.423555 3.626439 2.351181 2.647256 3.572701 28 C 7.602490 4.082157 1.346369 4.033695 4.571833 29 C 7.848437 3.620342 2.355929 4.946534 5.045921 30 C 6.926559 2.346919 3.614125 4.796943 4.628593 31 C 5.593912 1.355657 4.073110 3.684525 3.622358 32 H 7.993131 6.874631 6.524462 4.708026 3.122810 33 H 6.729285 3.345979 4.853481 4.245966 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793046 37 H 4.426903 8.677649 11.295135 6.499864 7.202823 38 H 6.776671 10.749577 12.580434 7.893362 8.701760 39 H 7.115664 9.692853 9.658224 5.725043 7.416868 40 H 4.911199 7.321504 7.915051 3.567339 5.592957 41 H 6.561676 4.514852 2.593004 2.248525 3.694353 42 H 8.887258 4.508549 2.599744 5.991394 6.008603 43 H 7.368472 2.559788 4.514127 5.766984 5.365389 44 H 4.108775 2.313045 6.128049 3.364909 2.072402 45 H 3.472701 3.844658 6.735635 2.717751 2.046475 46 H 4.221851 4.646619 5.538239 2.604045 5.144142 47 H 3.518553 4.379326 6.626882 3.933248 5.938435 48 H 4.646063 3.475217 4.927556 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389518 0.000000 9 N 9.081492 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847162 0.000000 11 C 2.203400 1.322039 5.621473 11.238790 2.086609 12 C 2.430482 3.595003 3.343615 9.958947 3.466749 13 C 3.268461 4.342348 2.936243 9.932594 4.233659 14 C 4.599275 5.839086 2.466980 10.019225 5.691016 15 C 5.704418 6.833291 3.156343 10.327310 6.707203 16 C 4.710355 6.397645 1.304286 8.879957 5.967915 17 C 5.995936 8.001181 2.305011 7.760186 7.316404 18 C 5.206651 7.320444 1.376170 6.856125 6.510841 19 C 8.152003 10.289271 6.471223 1.163349 9.004577 20 C 5.574099 7.803865 2.454857 5.389471 6.796528 21 C 6.461069 8.718073 3.724407 4.831536 7.646996 22 C 7.173932 9.428378 4.867728 3.509041 8.249342 23 C 7.105590 9.309174 5.075066 2.592284 8.079775 24 C 6.307124 8.456215 4.238823 3.509310 7.275628 25 C 5.490998 7.664842 2.858262 4.832212 6.593768 26 C 3.957320 4.230380 4.394375 11.253223 4.541359 27 C 4.286097 4.257659 5.157090 11.402460 4.592492 28 C 5.350245 4.781229 6.512012 12.711427 5.402534 29 C 6.050893 5.254156 7.185998 13.809728 6.094647 30 C 5.823037 5.227655 6.663083 13.695348 6.055405 31 C 4.846144 4.735505 5.331357 12.482891 5.329156 32 H 2.100622 2.150663 6.334498 9.547334 1.081666 33 H 3.230931 2.150410 6.103762 12.181695 3.146733 34 H 3.242913 4.991484 1.871943 8.084206 4.357463 35 H 5.084452 6.085212 3.317764 10.924895 6.118982 36 H 6.859852 8.892857 3.349004 7.722092 8.169672 37 H 6.823187 9.041291 4.065997 5.637484 8.038950 38 H 7.994271 10.234691 5.828121 3.490079 9.040852 39 H 6.579752 8.605958 4.881072 3.490956 7.420518 40 H 5.109546 7.161731 2.511449 5.648274 6.179796 41 H 4.072326 4.328928 4.902363 10.586841 4.387597 42 H 6.988048 5.959702 8.262316 14.807607 6.902095 43 H 6.628148 5.917586 7.425747 14.614084 6.839500 44 H 3.262656 3.967569 4.052661 10.891577 4.125047 45 H 2.527289 4.201077 2.745482 9.134500 3.762567 46 H 5.591099 6.853020 2.959146 9.580225 6.575728 47 H 6.617684 7.836873 3.472862 10.541547 7.684963 48 H 6.028991 6.810042 4.157529 11.270970 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413824 2.953149 2.505733 1.501883 2.481030 17 C 7.162683 4.732624 4.781309 3.914690 4.691849 18 C 6.619402 4.331683 4.226573 3.661959 4.345279 19 C 10.280588 8.883291 8.850662 8.888979 9.228014 20 C 7.320901 5.299320 5.225561 4.916103 5.463684 21 C 8.295166 6.323277 6.462107 6.129651 6.763748 22 C 9.166420 7.399297 7.522801 7.323880 7.871963 23 C 9.169160 7.597756 7.555084 7.514609 7.902882 24 C 8.297750 6.772581 6.532900 6.569573 6.831090 25 C 7.331491 5.582452 5.284265 5.209783 5.523492 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558753 2.529378 3.631772 3.688136 28 C 4.185379 4.691568 3.804257 4.784197 4.697695 29 C 4.494178 5.048796 4.347016 5.135729 5.138185 30 C 4.200643 4.366721 3.844402 4.425719 4.666268 31 C 3.551998 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595792 7.552559 33 H 1.080664 2.847614 3.526462 4.801395 5.821322 34 H 4.364517 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081046 5.685923 5.840131 4.953269 5.697665 37 H 8.534664 6.468514 6.753653 6.299214 7.052494 38 H 9.997841 8.253957 8.482716 8.257844 8.857757 39 H 8.554450 7.242224 6.880406 7.045089 7.164558 40 H 6.798015 5.117200 4.578755 4.582200 4.735990 41 H 3.863591 3.802572 2.722950 3.875166 3.838186 42 H 5.318186 6.093942 5.431337 6.189489 6.109523 43 H 4.864065 5.049450 4.694523 5.099556 5.379664 44 H 2.727916 1.090509 2.193503 2.811182 4.225844 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988332 4.210885 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202077 6.705109 27 C 4.868782 7.214310 6.515926 10.419085 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201887 7.933822 12.641659 9.044854 31 C 4.514004 6.830156 6.574578 11.406433 7.713090 32 H 6.758569 7.926621 7.031017 8.800495 7.105353 33 H 5.676881 7.564079 7.156315 11.192969 8.008635 34 H 2.412662 4.131633 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048574 9.603940 13.824431 10.567569 43 H 6.510079 8.765699 8.639045 13.542103 9.826071 44 H 3.359329 5.080107 4.953213 9.799774 6.063430 45 H 2.559073 3.872501 3.486170 8.044692 4.415596 46 H 2.756284 4.797774 4.168814 8.517939 5.050219 47 H 2.702939 4.532680 4.420992 9.432987 5.596838 48 H 3.435156 5.726847 5.396892 10.189275 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999658 8.949209 7.849431 6.649569 27 C 8.626982 9.520589 9.268619 8.057429 6.989172 28 C 10.013279 10.904893 10.627496 9.395520 8.354358 29 C 10.780198 11.772948 11.622260 10.444067 9.319513 30 C 10.267453 11.363564 11.376868 10.291350 9.073675 31 C 8.911885 10.034645 10.110765 9.076607 7.823994 32 H 7.864970 8.296968 8.020532 7.270423 6.782718 33 H 9.012667 9.970491 10.030233 9.139679 8.091022 34 H 5.029851 5.920563 5.767982 4.661211 3.470838 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940046 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567896 7.305645 6.341113 42 H 11.858765 12.839055 12.658864 11.460860 10.359860 43 H 11.003295 12.152285 12.248397 11.207931 9.956687 44 H 7.008991 8.164323 8.485001 7.726786 6.498049 45 H 5.334338 6.431881 6.740053 6.042496 4.861844 46 H 6.414722 7.393655 7.255671 6.089220 4.861897 47 H 6.811125 7.960444 8.092352 7.110077 5.798257 48 H 7.818085 8.910451 8.888915 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507434 5.412394 6.187794 6.973132 7.047632 33 H 3.029310 3.508540 3.876000 3.858791 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272355 9.073397 10.446780 11.099618 10.461914 38 H 9.975272 10.539628 11.924920 12.764254 12.310574 39 H 8.075309 8.096910 9.379075 10.520104 10.510215 40 H 5.840338 6.067451 7.410483 8.422192 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748964 5.679626 6.002485 5.433569 48 H 2.665095 3.207623 3.966953 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363924 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936085 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829331 8.731695 8.488278 5.171521 5.219350 37 H 9.082459 8.325340 9.186793 5.558729 6.815426 38 H 10.966866 9.045845 10.806705 6.942821 8.936761 39 H 9.374331 7.323561 9.420943 4.961560 8.060679 40 H 7.073805 6.435473 7.515651 2.703095 5.604246 41 H 3.371247 5.057711 4.093739 3.176216 4.531420 42 H 3.392061 7.730260 4.620845 6.934220 6.071495 43 H 2.137771 7.852091 3.940472 6.552809 4.572805 44 H 2.797305 5.163312 2.684338 3.641835 2.564978 45 H 4.096396 4.613534 3.793064 2.552807 3.055604 46 H 4.260120 7.310134 6.158556 2.615637 3.063795 47 H 4.433352 8.529832 6.745893 3.862466 2.517341 48 H 3.079646 7.765024 5.621514 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732028 9.991633 7.243310 5.377527 42 H 11.087153 12.184142 13.834843 11.494665 9.442915 43 H 9.714899 11.114553 13.068590 11.478570 9.188273 44 H 5.966020 7.011581 8.965282 8.253412 6.074697 45 H 4.771262 5.428258 7.243932 6.627390 4.575207 46 H 5.814011 6.860876 8.424754 6.308675 3.967759 47 H 5.432705 7.011866 8.900495 7.515362 5.117007 48 H 6.732085 8.111646 9.907444 8.018064 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014431 4.911437 4.844899 48 H 3.563080 5.188442 4.586214 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677175421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133112413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000008 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2810 2699. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000289 -0.000003006 -0.000001856 2 9 -0.000000476 -0.000001589 -0.000000960 3 9 0.000002156 0.000002614 0.000001266 4 8 0.000000619 0.000000797 0.000000407 5 7 -0.000002028 0.000000727 0.000000926 6 7 -0.000002352 0.000001473 0.000001172 7 7 -0.000002701 0.000002330 0.000001855 8 7 0.000000362 -0.000000910 -0.000000676 9 7 0.000000118 0.000001972 0.000001224 10 6 -0.000002722 0.000002198 0.000002017 11 6 -0.000002510 0.000000885 0.000001177 12 6 -0.000001341 -0.000000307 0.000000009 13 6 0.000000078 -0.000000099 -0.000000166 14 6 0.000000764 -0.000001262 -0.000000985 15 6 0.000002283 -0.000001135 -0.000001135 16 6 0.000000471 -0.000001679 -0.000001039 17 6 -0.000000357 -0.000002574 -0.000001588 18 6 0.000000054 -0.000001345 -0.000000894 19 6 0.000000095 0.000001408 0.000000865 20 6 0.000000012 -0.000000662 -0.000000478 21 6 -0.000000694 -0.000001079 -0.000000527 22 6 -0.000000657 -0.000000413 -0.000000128 23 6 0.000000096 0.000000692 0.000000427 24 6 0.000000795 0.000001105 0.000000590 25 6 0.000000779 0.000000409 0.000000115 26 6 0.000000537 0.000000157 0.000000001 27 6 0.000001142 0.000001251 0.000000631 28 6 0.000001426 0.000001595 0.000000784 29 6 0.000001146 0.000000860 0.000000314 30 6 0.000000429 -0.000000214 -0.000000178 31 6 0.000000156 -0.000000535 -0.000000348 32 1 -0.000002957 0.000003063 0.000002483 33 1 -0.000002279 0.000000721 0.000000846 34 1 0.000000575 0.000000439 0.000000177 35 1 0.000000352 -0.000001996 -0.000001324 36 1 -0.000000715 -0.000003144 -0.000001873 37 1 -0.000001311 -0.000001911 -0.000000964 38 1 -0.000001246 -0.000000702 -0.000000220 39 1 0.000001382 0.000001957 0.000000983 40 1 0.000001341 0.000000730 0.000000218 41 1 0.000001447 0.000001847 0.000000903 42 1 0.000001365 0.000001148 0.000000477 43 1 0.000000151 -0.000000807 -0.000000548 44 1 -0.000001842 -0.000001057 -0.000000296 45 1 -0.000001695 -0.000000629 -0.000000128 46 1 0.000002715 -0.000000429 -0.000000759 47 1 0.000002728 -0.000001930 -0.000001717 48 1 0.000002596 -0.000000962 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000040 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= 1.50D-11 DEPred=-5.60D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00280 0.00319 0.00443 0.00761 Eigenvalues --- 0.00869 0.00964 0.01485 0.01584 0.01655 Eigenvalues --- 0.01812 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02267 0.02291 0.02450 Eigenvalues --- 0.02486 0.02541 0.03142 0.03420 0.04679 Eigenvalues --- 0.04805 0.04895 0.05264 0.05492 0.05558 Eigenvalues --- 0.05636 0.06039 0.06296 0.06748 0.07249 Eigenvalues --- 0.07354 0.08473 0.08505 0.09357 0.12696 Eigenvalues --- 0.15226 0.15705 0.15752 0.15929 0.15982 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16023 0.16097 0.16175 0.16947 0.18512 Eigenvalues --- 0.19247 0.20578 0.21317 0.22013 0.22104 Eigenvalues --- 0.22640 0.22954 0.23454 0.23707 0.23981 Eigenvalues --- 0.24284 0.24733 0.24943 0.24974 0.25006 Eigenvalues --- 0.25175 0.25515 0.25817 0.26038 0.27012 Eigenvalues --- 0.27913 0.28844 0.29633 0.30161 0.30507 Eigenvalues --- 0.31856 0.33471 0.34386 0.34456 0.34566 Eigenvalues --- 0.34604 0.34783 0.34900 0.34970 0.35295 Eigenvalues --- 0.35360 0.35390 0.35421 0.35430 0.35463 Eigenvalues --- 0.35665 0.35913 0.36012 0.36551 0.37128 Eigenvalues --- 0.40874 0.41422 0.42229 0.42309 0.42828 Eigenvalues --- 0.42970 0.43799 0.45378 0.46217 0.46515 Eigenvalues --- 0.46757 0.46973 0.47223 0.47449 0.47633 Eigenvalues --- 0.47896 0.48365 0.49529 0.51197 0.52344 Eigenvalues --- 0.52637 0.54222 0.54885 0.56182 0.59555 Eigenvalues --- 0.63994 0.67513 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.54505865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26716621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.213656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984244 6.706259 2 9 0 -2.014385 10.796728 2.824223 3 9 0 2.463620 9.476458 0.054181 4 8 0 1.049204 8.394201 4.507264 5 7 0 1.083074 11.159937 5.095575 6 7 0 2.108603 10.875451 5.924762 7 7 0 2.701081 12.489780 4.454104 8 7 0 -0.529424 7.361506 6.476581 9 7 0 3.815007 4.264369 11.912646 10 6 0 3.051124 11.699765 5.501938 11 6 0 1.454296 12.114809 4.224513 12 6 0 -0.144476 10.404090 5.144576 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321994 4.372564 15 6 0 -1.376615 7.099731 3.447346 16 6 0 -1.519676 7.874213 5.800050 17 6 0 -2.201422 7.296693 8.061920 18 6 0 -0.888165 7.035728 7.764610 19 6 0 3.016115 4.736576 11.211096 20 6 0 0.111775 6.450667 8.664173 21 6 0 -0.089865 6.417328 10.052410 22 6 0 0.857266 5.852901 10.892010 23 6 0 2.034554 5.316119 10.349398 24 6 0 2.251899 5.351158 8.964623 25 6 0 1.295189 5.914891 8.134212 26 6 0 0.062798 9.644542 2.768812 27 6 0 1.203580 9.323559 2.033315 28 6 0 1.350472 9.800565 0.738701 29 6 0 0.394056 10.599757 0.128395 30 6 0 -0.749457 10.926333 0.851613 31 6 0 -0.894099 10.448240 2.145016 32 1 0 4.024329 11.735867 5.972651 33 1 0 0.793148 12.501545 3.462180 34 1 0 0.850100 7.942045 5.352277 35 1 0 -2.242518 8.956707 4.125369 36 1 0 -2.739555 7.104372 8.979586 37 1 0 -0.985708 6.851859 10.484629 38 1 0 0.697472 5.832449 11.965092 39 1 0 3.163892 4.934810 8.549115 40 1 0 1.454622 5.937165 7.061529 41 1 0 1.972559 8.706194 2.480953 42 1 0 0.543249 10.955750 -0.885256 43 1 0 -1.529953 11.547882 0.425555 44 1 0 -0.974889 11.057116 4.874058 45 1 0 -0.276500 10.078921 6.177711 46 1 0 -0.498338 6.482907 3.651041 47 1 0 -2.273699 6.494708 3.601349 48 1 0 -1.346469 7.412728 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733747 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414215 3.858135 5.491417 2.827818 0.000000 6 N 5.917873 5.159319 6.045406 3.047659 1.349146 7 N 7.604115 5.268639 5.338147 4.416479 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351483 9 N 9.344855 12.619547 13.023645 8.918792 10.073966 10 C 7.198375 5.800433 5.913232 3.990466 2.080810 11 C 6.559032 3.966093 5.036993 3.753262 1.344743 12 C 4.052479 3.005788 5.794376 2.422952 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900303 2.441653 3.831605 15 C 3.744800 3.803002 5.648876 2.946808 5.025137 16 C 1.735294 4.200165 7.172785 2.922469 4.250480 17 C 1.714943 6.302277 9.520392 4.940310 5.874672 18 C 2.541743 6.310382 8.754561 4.026058 5.293263 19 C 8.184123 11.505261 12.134599 7.885957 9.077215 20 C 3.979970 7.583787 9.424359 4.683587 5.987950 21 C 4.700468 8.667734 10.763046 5.996178 6.959766 22 C 6.075079 9.888225 11.539890 6.874592 7.862206 23 C 6.759611 10.151810 11.112336 6.676528 7.915693 24 C 6.290316 9.249861 9.821350 5.529433 7.076554 25 C 4.973017 7.936094 8.907126 4.400253 6.065378 26 C 5.254806 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602490 4.082157 1.346369 4.033695 4.571843 29 C 7.848439 3.620342 2.355929 4.946534 5.045931 30 C 6.926563 2.346919 3.614125 4.796943 4.628601 31 C 5.593918 1.355657 4.073110 3.684525 3.622364 32 H 7.993136 6.874638 6.524494 4.708021 3.122810 33 H 6.729307 3.345987 4.853461 4.245945 2.133530 34 H 4.077173 4.769229 5.746973 0.978843 3.236511 35 H 2.858950 2.265106 6.244393 3.361204 4.105494 36 H 2.451055 7.214420 10.600126 6.001667 6.793058 37 H 4.426901 8.677672 11.295160 6.499890 7.202868 38 H 6.776670 10.749592 12.580456 7.893382 8.701787 39 H 7.115667 9.692834 9.658202 5.725019 7.416803 40 H 4.911205 7.321484 7.915024 3.567304 5.592886 41 H 6.561676 4.514852 2.593004 2.248525 3.694359 42 H 8.887259 4.508549 2.599744 5.991394 6.008614 43 H 7.368477 2.559788 4.514127 5.766984 5.365397 44 H 4.108794 2.313045 6.128053 3.364909 2.072403 45 H 3.472715 3.844656 6.735639 2.717750 2.046474 46 H 4.221843 4.646621 5.538226 2.604045 5.144138 47 H 3.518538 4.379332 6.626872 3.933248 5.938434 48 H 4.646056 3.475221 4.927546 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389504 0.000000 9 N 9.081463 11.159214 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847122 0.000000 11 C 2.203400 1.322040 5.621463 11.238761 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268464 4.342344 2.936243 9.932593 4.233659 14 C 4.599274 5.839083 2.466981 10.019227 5.691014 15 C 5.704419 6.833286 3.156347 10.327319 6.707201 16 C 4.710350 6.397642 1.304286 8.879958 5.967909 17 C 5.995938 8.001188 2.305011 7.760187 7.316406 18 C 5.206643 7.320438 1.376170 6.856126 6.510831 19 C 8.151975 10.289235 6.471224 1.163349 9.004539 20 C 5.574084 7.803849 2.454857 5.389472 6.796509 21 C 6.461084 8.718089 3.724411 4.831536 7.647009 22 C 7.173939 9.428385 4.867731 3.509040 8.249346 23 C 7.105565 9.309143 5.075067 2.592284 8.079741 24 C 6.307068 8.456150 4.238822 3.509310 7.275560 25 C 5.490944 7.664782 2.858259 4.832212 6.593704 26 C 3.957332 4.230381 4.394375 11.253223 4.541368 27 C 4.286116 4.257662 5.157089 11.402462 4.592508 28 C 5.350268 4.781238 6.512011 12.711430 5.402556 29 C 6.050913 5.254170 7.185997 13.809729 6.094670 30 C 5.823052 5.227669 6.663083 13.695348 6.055423 31 C 4.846154 4.735514 5.331358 12.482890 5.329168 32 H 2.100622 2.150663 6.334481 9.547285 1.081666 33 H 3.230931 2.150410 6.103754 12.181670 3.146732 34 H 3.242906 4.991466 1.871943 8.084208 4.357449 35 H 5.084452 6.085215 3.317764 10.924895 6.118984 36 H 6.859856 8.892868 3.349004 7.722094 8.169677 37 H 6.823228 9.041338 4.066003 5.637482 8.038993 38 H 7.994295 10.234717 5.828125 3.490079 9.040876 39 H 6.579672 8.605863 4.881069 3.490957 7.420420 40 H 5.109461 7.161639 2.511443 5.648274 6.179701 41 H 4.072346 4.328925 4.902362 10.586844 4.387611 42 H 6.988070 5.959719 8.262316 14.807609 6.902119 43 H 6.628161 5.917603 7.425747 14.614083 6.839518 44 H 3.262654 3.967574 4.052660 10.891568 4.125048 45 H 2.527283 4.201077 2.745476 9.134491 3.762564 46 H 5.591099 6.853008 2.959151 9.580239 6.575722 47 H 6.617683 7.836869 3.472865 10.541556 7.684960 48 H 6.028996 6.810040 4.157533 11.270980 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741738 2.544924 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953152 2.505734 1.501883 2.481030 17 C 7.162695 4.732636 4.781314 3.914690 4.691843 18 C 6.619401 4.331687 4.226575 3.661960 4.345279 19 C 10.280562 8.883283 8.850662 8.888981 9.228022 20 C 7.320891 5.299319 5.225562 4.916104 5.463687 21 C 8.295186 6.323298 6.462121 6.129656 6.763747 22 C 9.166430 7.399311 7.522812 7.323885 7.871965 23 C 9.169138 7.597749 7.555084 7.514612 7.902890 24 C 8.297698 6.772555 6.532888 6.569572 6.831103 25 C 7.331441 5.582425 5.284251 5.209781 5.523504 26 C 3.187091 2.502825 1.520208 2.534755 3.001396 27 C 3.557427 3.558757 2.529379 3.631769 3.688129 28 C 4.185378 4.691572 3.804258 4.784193 4.697688 29 C 4.494182 5.048799 4.347016 5.135727 5.138180 30 C 4.200650 4.366723 3.844402 4.425718 4.666266 31 C 3.552002 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526452 4.801393 5.821314 34 H 4.364500 2.663454 1.921354 2.472200 3.049019 35 H 4.863113 2.745084 2.170145 1.093045 2.158209 36 H 8.081062 5.685936 5.840137 4.953268 5.697658 37 H 8.534712 6.468553 6.753679 6.299222 7.052489 38 H 9.997869 8.253982 8.482734 8.257850 8.857756 39 H 8.554373 7.242183 6.880384 7.045086 7.164575 40 H 6.797936 5.117152 4.578726 4.582195 4.736009 41 H 3.863581 3.802575 2.722950 3.875162 3.838177 42 H 5.318192 6.093945 5.431337 6.189487 6.109517 43 H 4.864075 5.049452 4.694523 5.099557 5.379664 44 H 2.727923 1.090509 2.193504 2.811186 4.225848 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988320 4.210884 2.772383 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971901 4.410160 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717154 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419087 7.308476 28 C 6.129098 8.515566 7.875228 11.751146 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406432 7.713092 32 H 6.758562 7.926619 7.031004 8.800448 7.105329 33 H 5.676883 7.564096 7.156317 11.192946 8.008628 34 H 2.412663 4.131637 3.108428 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746881 2.727971 4.584405 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409003 39 H 6.175213 5.882384 4.631249 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110274 6.236283 9.646880 6.839747 42 H 7.644923 10.048575 9.603941 13.824433 10.567570 43 H 6.510081 8.765703 8.639048 13.542102 9.826072 44 H 3.359335 5.080121 4.953219 9.799766 6.063430 45 H 2.559073 3.872513 3.486173 8.044683 4.415594 46 H 2.756284 4.797769 4.168816 8.517951 5.050225 47 H 2.702937 4.532669 4.420989 9.432996 5.596839 48 H 3.435156 5.726842 5.396893 10.189285 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967999 8.999670 8.949209 7.849420 6.649556 27 C 8.626996 9.520602 9.268621 8.057418 6.989159 28 C 10.013294 10.904907 10.627499 9.395509 8.354346 29 C 10.780212 11.772961 11.622262 10.444056 9.319502 30 C 10.267466 11.363575 11.376869 10.291339 9.073664 31 C 8.911898 10.034656 10.110765 9.076596 7.823983 32 H 7.864979 8.296967 8.020491 7.270345 6.782647 33 H 9.012688 9.970504 10.030215 9.139633 8.090979 34 H 5.029865 5.920575 5.767984 4.661199 3.470823 35 H 6.797954 8.064100 8.383661 7.524504 6.151328 36 H 2.940040 4.261533 5.278859 5.290425 4.290534 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951594 8.567899 7.305634 6.341099 42 H 11.858779 12.839068 12.658866 11.460849 10.359849 43 H 11.003307 12.152296 12.248397 11.207920 9.956676 44 H 7.009011 8.164337 8.484996 7.726762 6.498026 45 H 5.334359 6.431895 6.740046 6.042468 4.861815 46 H 6.414723 7.393659 7.255682 6.089237 4.861913 47 H 6.811116 7.960439 8.092360 7.110095 5.798275 48 H 7.818086 8.910455 8.888924 7.764456 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412414 6.187821 6.973159 7.047653 33 H 3.029297 3.508520 3.875983 3.858781 3.417014 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271819 8.289980 9.586968 10.019022 9.199555 37 H 8.272380 9.073422 10.446804 11.099643 10.461938 38 H 9.975291 10.539648 11.924941 12.764274 12.310592 39 H 8.075287 8.096888 9.379053 10.520083 10.510195 40 H 5.840311 6.067423 7.410457 8.422168 8.265157 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977533 4.907892 4.960293 4.030879 45 H 3.453172 4.465112 5.683956 6.108612 5.413790 46 H 3.330036 3.685494 4.786093 5.491253 5.257747 47 H 4.009213 4.748958 5.679619 6.002480 5.433569 48 H 2.665093 3.207617 3.966945 4.283549 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985346 4.936067 0.000000 35 H 2.822181 7.099969 4.713912 3.478381 0.000000 36 H 7.829336 8.731696 8.488300 5.171526 5.219349 37 H 9.082483 8.325380 9.186842 5.558753 6.815434 38 H 10.966883 9.045865 10.806735 6.942838 8.936766 39 H 9.374310 7.323449 9.420872 4.961539 8.060674 40 H 7.073782 6.435370 7.515581 2.703060 5.604241 41 H 3.371247 5.057730 4.093716 3.176215 4.531417 42 H 3.392061 7.730290 4.620837 6.934219 6.071493 43 H 2.137771 7.852111 3.940477 6.552809 4.572806 44 H 2.797307 5.163312 2.684349 3.641833 2.564983 45 H 4.096396 4.613529 3.793068 2.552803 3.055602 46 H 4.260119 7.310129 6.158540 2.615641 3.063795 47 H 4.433354 8.529829 6.745889 3.862468 2.517341 48 H 3.079646 7.765029 5.621504 3.717313 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304204 4.963918 4.307886 0.000000 40 H 4.757355 4.302265 4.962778 2.477747 0.000000 41 H 8.185480 8.732052 9.991654 7.243287 5.377496 42 H 11.087155 12.184166 13.834863 11.494644 9.442891 43 H 9.714903 11.114576 13.068607 11.478551 9.188252 44 H 5.966036 7.011620 8.965306 8.253375 6.074657 45 H 4.771276 5.428300 7.243958 6.627347 4.575156 46 H 5.814005 6.860873 8.424755 6.308697 3.967785 47 H 5.432691 7.011848 8.900485 7.515389 5.117038 48 H 6.732078 8.111645 9.907445 8.018079 5.634636 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956905 4.509780 0.000000 45 H 4.539677 7.164239 6.067643 1.773169 0.000000 46 H 3.523840 6.455170 6.092780 4.758809 4.400522 47 H 4.916978 6.925729 6.014432 4.911442 4.844897 48 H 3.563073 5.188435 4.586213 4.420227 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677382958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133320079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000109 -0.000003062 -0.000001868 2 9 -0.000000440 -0.000001619 -0.000000932 3 9 0.000002169 0.000002638 0.000001259 4 8 0.000000680 0.000000696 0.000000156 5 7 -0.000002302 0.000000771 0.000000688 6 7 -0.000001940 0.000001368 0.000001463 7 7 -0.000002857 0.000001922 0.000002013 8 7 0.000000372 -0.000000804 -0.000000702 9 7 0.000000034 0.000002023 0.000001141 10 6 -0.000002702 0.000002481 0.000001811 11 6 -0.000002190 0.000001351 0.000001217 12 6 -0.000001574 -0.000000645 -0.000000052 13 6 0.000000229 -0.000000075 -0.000000172 14 6 0.000000742 -0.000001378 -0.000000876 15 6 0.000002337 -0.000001034 -0.000001032 16 6 0.000000340 -0.000001676 -0.000001199 17 6 -0.000000515 -0.000002450 -0.000001614 18 6 0.000000013 -0.000001461 -0.000000817 19 6 0.000000297 0.000001284 0.000001039 20 6 0.000000071 -0.000000704 -0.000000311 21 6 -0.000000737 -0.000001012 -0.000000660 22 6 -0.000000524 -0.000000428 -0.000000174 23 6 -0.000000112 0.000000778 0.000000434 24 6 0.000000775 0.000001084 0.000000522 25 6 0.000000779 0.000000385 0.000000124 26 6 0.000000413 0.000000199 0.000000120 27 6 0.000001332 0.000001259 0.000000480 28 6 0.000001323 0.000001585 0.000000888 29 6 0.000001152 0.000000886 0.000000312 30 6 0.000000560 -0.000000242 -0.000000293 31 6 -0.000000026 -0.000000492 -0.000000291 32 1 -0.000003060 0.000003056 0.000002466 33 1 -0.000002352 0.000000700 0.000000856 34 1 0.000000570 0.000000357 0.000000376 35 1 0.000000330 -0.000001935 -0.000001342 36 1 -0.000000622 -0.000003157 -0.000001863 37 1 -0.000001287 -0.000001848 -0.000000973 38 1 -0.000001215 -0.000000664 -0.000000205 39 1 0.000001361 0.000001890 0.000000993 40 1 0.000001298 0.000000686 0.000000180 41 1 0.000001455 0.000001843 0.000000922 42 1 0.000001351 0.000001144 0.000000515 43 1 0.000000145 -0.000000821 -0.000000544 44 1 -0.000001850 -0.000000943 -0.000000440 45 1 -0.000001715 -0.000000573 -0.000000007 46 1 0.000002696 -0.000000437 -0.000000771 47 1 0.000002703 -0.000001968 -0.000001739 48 1 0.000002598 -0.000000957 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 Search for a local minimum. Step number 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= -4.87D-11 DEPred=-1.21D-11 R= 4.01D+00 Trust test= 4.01D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00297 0.00349 0.00516 0.00630 Eigenvalues --- 0.00874 0.00976 0.01517 0.01586 0.01654 Eigenvalues --- 0.01812 0.01900 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02240 0.02274 0.02294 0.02455 Eigenvalues --- 0.02487 0.02554 0.03141 0.03421 0.04684 Eigenvalues --- 0.04805 0.04920 0.05264 0.05479 0.05554 Eigenvalues --- 0.05636 0.06033 0.06350 0.06717 0.07222 Eigenvalues --- 0.07269 0.08462 0.08493 0.09369 0.12661 Eigenvalues --- 0.14987 0.15682 0.15741 0.15916 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16023 0.16099 0.16158 0.16887 0.18485 Eigenvalues --- 0.19207 0.20788 0.21280 0.22012 0.22179 Eigenvalues --- 0.22752 0.22960 0.23436 0.23698 0.23961 Eigenvalues --- 0.24305 0.24735 0.24950 0.24974 0.25013 Eigenvalues --- 0.25190 0.25520 0.25819 0.26030 0.27048 Eigenvalues --- 0.27774 0.28841 0.29626 0.30149 0.30490 Eigenvalues --- 0.31843 0.33485 0.34383 0.34459 0.34565 Eigenvalues --- 0.34603 0.34782 0.34906 0.34962 0.35294 Eigenvalues --- 0.35360 0.35389 0.35420 0.35431 0.35461 Eigenvalues --- 0.35665 0.35914 0.36018 0.36557 0.37109 Eigenvalues --- 0.40912 0.41434 0.42097 0.42304 0.42810 Eigenvalues --- 0.42917 0.43757 0.45378 0.46095 0.46479 Eigenvalues --- 0.46742 0.46926 0.47235 0.47429 0.47701 Eigenvalues --- 0.47900 0.48239 0.49518 0.51082 0.52223 Eigenvalues --- 0.52748 0.54166 0.54972 0.56212 0.59447 Eigenvalues --- 0.63897 0.67483 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.21166159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35981005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00001 0.00001 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000031 0.000004 NO Predicted change in Energy=-2.342293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995448 7.984256 6.706262 2 9 0 -2.014387 10.796713 2.824217 3 9 0 2.463642 9.476480 0.054196 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083061 11.159944 5.095572 6 7 0 2.108602 10.875459 5.924746 7 7 0 2.701047 12.489813 4.454103 8 7 0 -0.529423 7.361497 6.476579 9 7 0 3.814999 4.264344 11.912640 10 6 0 3.051109 11.699790 5.501924 11 6 0 1.454263 12.114832 4.224520 12 6 0 -0.144482 10.404086 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387657 8.321985 4.372562 15 6 0 -1.376603 7.099721 3.447345 16 6 0 -1.519674 7.874207 5.800048 17 6 0 -2.201416 7.296707 8.061924 18 6 0 -0.888162 7.035730 7.764610 19 6 0 3.016108 4.736555 11.211092 20 6 0 0.111776 6.450665 8.664173 21 6 0 -0.089841 6.417371 10.052414 22 6 0 0.857288 5.852938 10.892013 23 6 0 2.034550 5.316105 10.349395 24 6 0 2.251871 5.351098 8.964615 25 6 0 1.295165 5.914838 8.134205 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203592 9.323567 2.033323 28 6 0 1.350488 9.800577 0.738711 29 6 0 0.394069 10.599763 0.128401 30 6 0 -0.749451 10.926330 0.851614 31 6 0 -0.894096 10.448233 2.145015 32 1 0 4.024318 11.735896 5.972627 33 1 0 0.793103 12.501570 3.462198 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956695 4.125363 36 1 0 -2.739545 7.104394 8.979594 37 1 0 -0.985663 6.851944 10.484636 38 1 0 0.697513 5.832522 11.965098 39 1 0 3.163844 4.934710 8.549103 40 1 0 1.454578 5.937079 7.061519 41 1 0 1.972573 8.706207 2.480963 42 1 0 0.543265 10.955759 -0.885248 43 1 0 -1.529948 11.547874 0.425553 44 1 0 -0.974900 11.057105 4.874056 45 1 0 -0.276503 10.078917 6.177712 46 1 0 -0.498327 6.482898 3.651046 47 1 0 -2.273688 6.494697 3.601344 48 1 0 -1.346453 7.412717 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.621998 4.241503 4.796020 0.000000 5 N 5.414199 3.858131 5.491405 2.827825 0.000000 6 N 5.917867 5.159314 6.045374 3.047657 1.349146 7 N 7.604099 5.268628 5.338138 4.416499 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351493 9 N 9.344854 12.619549 13.023641 8.918791 10.073986 10 C 7.198366 5.800424 5.913202 3.990474 2.080810 11 C 6.559012 3.966084 5.036998 3.753283 1.344743 12 C 4.052462 3.005790 5.794371 2.422953 1.442423 13 C 4.016676 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831606 15 C 3.744810 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250480 17 C 1.714943 6.302269 9.520393 4.940305 5.874660 18 C 2.541743 6.310377 8.754561 4.026054 5.293262 19 C 8.184122 11.505262 12.134596 7.885956 9.077234 20 C 3.979970 7.583785 9.424358 4.683584 5.987956 21 C 4.700470 8.667719 10.763029 5.996159 6.959740 22 C 6.075080 9.888212 11.539874 6.874576 7.862188 23 C 6.759610 10.151810 11.112333 6.676526 7.915708 24 C 6.290313 9.249874 9.821364 5.529449 7.076602 25 C 4.973014 7.936107 8.907141 4.400272 6.065427 26 C 5.254801 2.375982 3.627868 2.357661 2.958239 27 C 6.423554 3.626439 2.351181 2.647256 3.572699 28 C 7.602490 4.082157 1.346369 4.033695 4.571831 29 C 7.848437 3.620342 2.355929 4.946534 5.045919 30 C 6.926558 2.346919 3.614125 4.796943 4.628591 31 C 5.593911 1.355657 4.073110 3.684525 3.622357 32 H 7.993131 6.874628 6.524454 4.708026 3.122810 33 H 6.729280 3.345977 4.853488 4.245970 2.133529 34 H 4.077169 4.769230 5.746974 0.978843 3.236522 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214411 10.600126 6.001661 6.793043 37 H 4.426903 8.677643 11.295130 6.499859 7.202811 38 H 6.776672 10.749572 12.580430 7.893358 8.701750 39 H 7.115664 9.692857 9.658229 5.725048 7.416878 40 H 4.911199 7.321508 7.915058 3.567346 5.592968 41 H 6.561676 4.514852 2.593004 2.248525 3.694352 42 H 8.887258 4.508549 2.599744 5.991394 6.008600 43 H 7.368471 2.559788 4.514126 5.766984 5.365387 44 H 4.108770 2.313045 6.128050 3.364909 2.072401 45 H 3.472699 3.844659 6.735634 2.717750 2.046475 46 H 4.221852 4.646620 5.538241 2.604044 5.144142 47 H 3.518556 4.379327 6.626884 3.933248 5.938435 48 H 4.646065 3.475219 4.927556 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389521 0.000000 9 N 9.081493 11.159256 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847165 0.000000 11 C 2.203400 1.322039 5.621475 11.238791 2.086609 12 C 2.430482 3.595003 3.343614 9.958945 3.466749 13 C 3.268459 4.342350 2.936243 9.932593 4.233658 14 C 4.599275 5.839087 2.466980 10.019225 5.691016 15 C 5.704416 6.833293 3.156342 10.327309 6.707202 16 C 4.710356 6.397646 1.304286 8.879956 5.967916 17 C 5.995936 8.001179 2.305011 7.760186 7.316403 18 C 5.206651 7.320444 1.376170 6.856125 6.510842 19 C 8.152003 10.289274 6.471223 1.163349 9.004580 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461064 8.718067 3.724407 4.831536 7.646991 22 C 7.173928 9.428374 4.867728 3.509041 8.249338 23 C 7.105591 9.309177 5.075066 2.592284 8.079777 24 C 6.307130 8.456224 4.238824 3.509309 7.275637 25 C 5.491006 7.664851 2.858263 4.832212 6.593778 26 C 3.957317 4.230379 4.394375 11.253223 4.541356 27 C 4.286092 4.257660 5.157090 11.402459 4.592488 28 C 5.350240 4.781228 6.512012 12.711427 5.402529 29 C 6.050887 5.254154 7.185998 13.809727 6.094642 30 C 5.823033 5.227652 6.663083 13.695348 6.055401 31 C 4.846141 4.735503 5.331357 12.482890 5.329153 32 H 2.100622 2.150663 6.334501 9.547338 1.081666 33 H 3.230931 2.150410 6.103763 12.181696 3.146732 34 H 3.242913 4.991489 1.871942 8.084206 4.357466 35 H 5.084452 6.085212 3.317764 10.924895 6.118983 36 H 6.859851 8.892854 3.349004 7.722091 8.169671 37 H 6.823177 9.041279 4.065996 5.637484 8.038940 38 H 7.994263 10.234682 5.828120 3.490079 9.040844 39 H 6.579763 8.605974 4.881073 3.490956 7.420533 40 H 5.109559 7.161747 2.511450 5.648274 6.179812 41 H 4.072321 4.328930 4.902364 10.586841 4.387594 42 H 6.988043 5.959699 8.262316 14.807607 6.902089 43 H 6.628145 5.917582 7.425746 14.614083 6.839496 44 H 3.262656 3.967568 4.052659 10.891574 4.125047 45 H 2.527290 4.201077 2.745481 9.134497 3.762568 46 H 5.591098 6.853022 2.959144 9.580224 6.575728 47 H 6.617683 7.836875 3.472862 10.541547 7.684963 48 H 6.028988 6.810042 4.157528 11.270968 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953148 2.505732 1.501883 2.481030 17 C 7.162680 4.732621 4.781307 3.914690 4.691850 18 C 6.619401 4.331681 4.226572 3.661959 4.345279 19 C 10.280589 8.883289 8.850661 8.888979 9.228013 20 C 7.320900 5.299317 5.225560 4.916103 5.463684 21 C 8.295159 6.323270 6.462103 6.129650 6.763749 22 C 9.166414 7.399291 7.522798 7.323880 7.871964 23 C 9.169161 7.597753 7.555083 7.514609 7.902882 24 C 8.297757 6.772583 6.532902 6.569573 6.831089 25 C 7.331498 5.582454 5.284268 5.209784 5.523490 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688137 28 C 4.185381 4.691568 3.804257 4.784197 4.697696 29 C 4.494178 5.048796 4.347016 5.135729 5.138187 30 C 4.200641 4.366721 3.844402 4.425719 4.666270 31 C 3.551997 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157547 6.595792 7.552558 33 H 1.080664 2.847614 3.526465 4.801396 5.821325 34 H 4.364521 2.663457 1.921355 2.472200 3.049015 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081042 5.685919 5.840130 4.953269 5.697667 37 H 8.534652 6.468503 6.753647 6.299212 7.052495 38 H 9.997832 8.253948 8.482711 8.257843 8.857758 39 H 8.554463 7.242229 6.880410 7.045090 7.164556 40 H 6.798028 5.117207 4.578761 4.582201 4.735987 41 H 3.863594 3.802571 2.722949 3.875166 3.838186 42 H 5.318185 6.093941 5.431337 6.189490 6.109524 43 H 4.864063 5.049450 4.694523 5.099557 5.379666 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942874 3.760027 2.451199 2.424731 25 C 4.148582 3.760433 2.481917 3.717153 1.402991 26 C 3.850544 6.217396 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419085 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523974 12.809306 9.494952 30 C 5.864785 8.201886 7.933822 12.641658 9.044853 31 C 4.514003 6.830155 6.574577 11.406432 7.713090 32 H 6.758571 7.926621 7.031019 8.800499 7.105356 33 H 5.676881 7.564075 7.156313 11.192969 8.008633 34 H 2.412662 4.131633 3.108424 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077637 4.648244 2.673116 3.409002 39 H 6.175216 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048573 9.603940 13.824431 10.567568 43 H 6.510079 8.765697 8.639045 13.542102 9.826070 44 H 3.359327 5.080102 4.953209 9.799771 6.063426 45 H 2.559072 3.872498 3.486167 8.044689 4.415593 46 H 2.756284 4.797775 4.168814 8.517937 5.050219 47 H 2.702940 4.532683 4.420993 9.432988 5.596839 48 H 3.435156 5.726848 5.396892 10.189274 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967982 8.999655 8.949208 7.849433 6.649571 27 C 8.626979 9.520586 9.268619 8.057432 6.989175 28 C 10.013276 10.904890 10.627496 9.395523 8.354362 29 C 10.780195 11.772945 11.622260 10.444069 9.319516 30 C 10.267449 11.363561 11.376868 10.291352 9.073678 31 C 8.911882 10.034642 10.110764 9.076609 7.823996 32 H 7.864966 8.296965 8.020536 7.270434 6.782729 33 H 9.012659 9.970485 10.030233 9.139685 8.091029 34 H 5.029848 5.920561 5.767982 4.661213 3.470841 35 H 6.797949 8.064096 8.383660 7.524507 6.151332 36 H 2.940047 4.261537 5.278855 5.290416 4.290525 37 H 1.085434 2.135518 3.390985 3.878741 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174300 8.951578 8.567896 7.305648 6.341116 42 H 11.858762 12.839052 12.658864 11.460862 10.359863 43 H 11.003291 12.152282 12.248397 11.207933 9.956689 44 H 7.008983 8.164316 8.484998 7.726787 6.498051 45 H 5.334330 6.431874 6.740050 6.042497 4.861846 46 H 6.414723 7.393655 7.255670 6.089218 4.861894 47 H 6.811128 7.960446 8.092353 7.110076 5.798256 48 H 7.818085 8.910451 8.888914 7.764442 6.488282 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507431 5.412389 6.187787 6.973126 7.047627 33 H 3.029314 3.508546 3.876006 3.858795 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271814 8.289978 9.586966 10.019020 9.199550 37 H 8.272350 9.073392 10.446774 11.099613 10.461908 38 H 9.975268 10.539624 11.924916 12.764249 12.310569 39 H 8.075313 8.096915 9.379080 10.520109 10.510220 40 H 5.840343 6.067458 7.410489 8.422198 8.265185 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330041 3.685505 4.786105 5.491263 5.257753 47 H 4.009215 4.748965 5.679627 6.002486 5.433570 48 H 2.665095 3.207624 3.966953 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985361 4.936089 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829330 8.731696 8.488273 5.171520 5.219350 37 H 9.082453 8.325330 9.186779 5.558725 6.815425 38 H 10.966861 9.045837 10.806695 6.942818 8.936760 39 H 9.374335 7.323577 9.420955 4.961564 8.060680 40 H 7.073810 6.435490 7.515664 2.703102 5.604248 41 H 3.371247 5.057706 4.093746 3.176216 4.531420 42 H 3.392061 7.730252 4.620848 6.934220 6.071495 43 H 2.137772 7.852086 3.940471 6.552809 4.572805 44 H 2.797306 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613534 3.793063 2.552806 3.055606 46 H 4.260122 7.310133 6.158560 2.615636 3.063795 47 H 4.433353 8.529832 6.745895 3.862466 2.517340 48 H 3.079647 7.765022 5.621517 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304193 4.963918 4.307886 0.000000 40 H 4.757342 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732023 9.991629 7.243316 5.377534 42 H 11.087153 12.184136 13.834838 11.494670 9.442920 43 H 9.714898 11.114546 13.068586 11.478575 9.188278 44 H 5.966015 7.011568 8.965272 8.253417 6.074703 45 H 4.771258 5.428246 7.243923 6.627394 4.575213 46 H 5.814012 6.860878 8.424754 6.308672 3.967755 47 H 5.432708 7.011871 8.900499 7.515359 5.117002 48 H 6.732087 8.111647 9.907444 8.018062 5.634617 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509780 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523853 6.455181 6.092784 4.758806 4.400523 47 H 4.916987 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677975487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133912436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000024 0.000009 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000311 -0.000003004 -0.000001820 2 9 -0.000000457 -0.000001593 -0.000000953 3 9 0.000002205 0.000002601 0.000001240 4 8 0.000000702 0.000000751 0.000000356 5 7 -0.000002088 0.000000816 0.000000919 6 7 -0.000002250 0.000001456 0.000001288 7 7 -0.000002712 0.000002220 0.000001925 8 7 0.000000326 -0.000000856 -0.000000722 9 7 0.000000098 0.000001975 0.000001206 10 6 -0.000002715 0.000002252 0.000001951 11 6 -0.000002534 0.000000911 0.000001096 12 6 -0.000001334 -0.000000328 -0.000000024 13 6 -0.000000025 -0.000000115 -0.000000165 14 6 0.000000828 -0.000001224 -0.000000995 15 6 0.000002244 -0.000001120 -0.000001123 16 6 0.000000519 -0.000001758 -0.000001023 17 6 -0.000000353 -0.000002548 -0.000001617 18 6 0.000000077 -0.000001401 -0.000000813 19 6 0.000000147 0.000001395 0.000000915 20 6 0.000000015 -0.000000656 -0.000000514 21 6 -0.000000708 -0.000001078 -0.000000573 22 6 -0.000000708 -0.000000385 -0.000000134 23 6 0.000000118 0.000000668 0.000000419 24 6 0.000000783 0.000001116 0.000000560 25 6 0.000000740 0.000000449 0.000000121 26 6 0.000000542 0.000000141 0.000000005 27 6 0.000001180 0.000001232 0.000000629 28 6 0.000001318 0.000001633 0.000000820 29 6 0.000001189 0.000000854 0.000000299 30 6 0.000000446 -0.000000231 -0.000000152 31 6 0.000000107 -0.000000512 -0.000000378 32 1 -0.000002976 0.000003058 0.000002498 33 1 -0.000002287 0.000000742 0.000000838 34 1 0.000000580 0.000000424 0.000000210 35 1 0.000000347 -0.000001980 -0.000001322 36 1 -0.000000725 -0.000003135 -0.000001877 37 1 -0.000001297 -0.000001919 -0.000000950 38 1 -0.000001244 -0.000000699 -0.000000202 39 1 0.000001387 0.000001944 0.000000976 40 1 0.000001352 0.000000711 0.000000226 41 1 0.000001446 0.000001849 0.000000908 42 1 0.000001358 0.000001146 0.000000486 43 1 0.000000146 -0.000000810 -0.000000546 44 1 -0.000001848 -0.000001028 -0.000000305 45 1 -0.000001688 -0.000000631 -0.000000122 46 1 0.000002728 -0.000000429 -0.000000754 47 1 0.000002734 -0.000001934 -0.000001721 48 1 0.000002599 -0.000000967 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000037 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= -1.96D-11 DEPred=-2.34D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00284 0.00324 0.00454 0.00727 Eigenvalues --- 0.00868 0.00964 0.01500 0.01584 0.01655 Eigenvalues --- 0.01812 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02272 0.02292 0.02455 Eigenvalues --- 0.02485 0.02539 0.03144 0.03421 0.04680 Eigenvalues --- 0.04805 0.04900 0.05262 0.05497 0.05559 Eigenvalues --- 0.05636 0.06038 0.06315 0.06746 0.07248 Eigenvalues --- 0.07328 0.08464 0.08505 0.09363 0.12704 Eigenvalues --- 0.15243 0.15679 0.15761 0.15923 0.15983 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16026 0.16094 0.16180 0.16995 0.18522 Eigenvalues --- 0.19260 0.20664 0.21281 0.22014 0.22123 Eigenvalues --- 0.22665 0.22958 0.23450 0.23709 0.23974 Eigenvalues --- 0.24306 0.24739 0.24938 0.24974 0.25020 Eigenvalues --- 0.25188 0.25507 0.25814 0.26028 0.27086 Eigenvalues --- 0.27893 0.28843 0.29643 0.30152 0.30512 Eigenvalues --- 0.31856 0.33475 0.34386 0.34458 0.34566 Eigenvalues --- 0.34605 0.34783 0.34906 0.34971 0.35295 Eigenvalues --- 0.35361 0.35390 0.35418 0.35431 0.35463 Eigenvalues --- 0.35665 0.35913 0.36016 0.36560 0.37125 Eigenvalues --- 0.40916 0.41429 0.42225 0.42311 0.42810 Eigenvalues --- 0.42987 0.43804 0.45378 0.46159 0.46525 Eigenvalues --- 0.46753 0.46948 0.47262 0.47415 0.47705 Eigenvalues --- 0.47903 0.48339 0.49510 0.51209 0.52313 Eigenvalues --- 0.52739 0.54195 0.54895 0.56212 0.59480 Eigenvalues --- 0.63993 0.67540 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.97278288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30530158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.107064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796724 2.824220 3 9 0 2.463626 9.476464 0.054186 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083070 11.159939 5.095574 6 7 0 2.108602 10.875453 5.924759 7 7 0 2.701074 12.489786 4.454104 8 7 0 -0.529424 7.361504 6.476581 9 7 0 3.815006 4.264363 11.912644 10 6 0 3.051120 11.699771 5.501936 11 6 0 1.454289 12.114813 4.224514 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376613 7.099729 3.447346 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201420 7.296697 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736571 11.211094 20 6 0 0.111775 6.450667 8.664173 21 6 0 -0.089859 6.417337 10.052411 22 6 0 0.857272 5.852909 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251893 5.351144 8.964621 25 6 0 1.295184 5.914879 8.134210 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203583 9.323561 2.033317 28 6 0 1.350477 9.800568 0.738704 29 6 0 0.394060 10.599758 0.128396 30 6 0 -0.749456 10.926332 0.851613 31 6 0 -0.894098 10.448238 2.145015 32 1 0 4.024325 11.735874 5.972648 33 1 0 0.793139 12.501550 3.462183 34 1 0 0.850100 7.942044 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104378 8.979588 37 1 0 -0.985697 6.851879 10.484631 38 1 0 0.697482 5.832465 11.965093 39 1 0 3.163881 4.934786 8.549111 40 1 0 1.454612 5.937146 7.061527 41 1 0 1.972563 8.706197 2.480956 42 1 0 0.543253 10.955752 -0.885254 43 1 0 -1.529951 11.547879 0.425554 44 1 0 -0.974892 11.057114 4.874056 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498336 6.482905 3.651043 47 1 0 -2.273697 6.494706 3.601349 48 1 0 -1.346466 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858135 5.491414 2.827820 0.000000 6 N 5.917870 5.159318 6.045399 3.047659 1.349146 7 N 7.604111 5.268637 5.338144 4.416483 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351485 9 N 9.344855 12.619548 13.023642 8.918791 10.073971 10 C 7.198372 5.800432 5.913225 3.990468 2.080810 11 C 6.559027 3.966092 5.036992 3.753266 1.344743 12 C 4.052475 3.005789 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744802 3.803001 5.648880 2.946808 5.025138 16 C 1.735294 4.200164 7.172786 2.922469 4.250480 17 C 1.714943 6.302276 9.520392 4.940309 5.874669 18 C 2.541743 6.310381 8.754561 4.026057 5.293262 19 C 8.184123 11.505261 12.134597 7.885956 9.077219 20 C 3.979970 7.583787 9.424358 4.683586 5.987951 21 C 4.700469 8.667731 10.763041 5.996173 6.959760 22 C 6.075079 9.888223 11.539886 6.874588 7.862202 23 C 6.759611 10.151811 11.112334 6.676527 7.915696 24 C 6.290315 9.249864 9.821352 5.529436 7.076565 25 C 4.973016 7.936097 8.907128 4.400257 6.065390 26 C 5.254805 2.375982 3.627867 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572706 28 C 7.602490 4.082157 1.346369 4.033695 4.571840 29 C 7.848439 3.620342 2.355929 4.946534 5.045928 30 C 6.926562 2.346919 3.614125 4.796943 4.628599 31 C 5.593916 1.355657 4.073110 3.684525 3.622363 32 H 7.993133 6.874637 6.524485 4.708022 3.122810 33 H 6.729301 3.345986 4.853465 4.245950 2.133530 34 H 4.077172 4.769230 5.746973 0.978843 3.236513 35 H 2.858949 2.265105 6.244395 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793054 37 H 4.426902 8.677666 11.295152 6.499883 7.202855 38 H 6.776670 10.749588 12.580449 7.893376 8.701778 39 H 7.115666 9.692839 9.658206 5.725025 7.416820 40 H 4.911203 7.321489 7.915031 3.567313 5.592905 41 H 6.561676 4.514852 2.593004 2.248525 3.694357 42 H 8.887259 4.508549 2.599744 5.991394 6.008611 43 H 7.368476 2.559788 4.514127 5.766984 5.365396 44 H 4.108789 2.313045 6.128052 3.364909 2.072402 45 H 3.472710 3.844656 6.735638 2.717750 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518543 4.379330 6.626876 3.933248 5.938434 48 H 4.646058 3.475219 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389507 0.000000 9 N 9.081470 11.159222 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847131 0.000000 11 C 2.203400 1.322040 5.621465 11.238767 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268463 4.342345 2.936243 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327317 6.707201 16 C 4.710351 6.397642 1.304286 8.879957 5.967910 17 C 5.995936 8.001185 2.305011 7.760187 7.316404 18 C 5.206644 7.320438 1.376170 6.856126 6.510832 19 C 8.151981 10.289243 6.471224 1.163349 9.004547 20 C 5.574086 7.803852 2.454857 5.389471 6.796512 21 C 6.461079 8.718083 3.724410 4.831536 7.647004 22 C 7.173936 9.428381 4.867730 3.509041 8.249343 23 C 7.105571 9.309150 5.075067 2.592284 8.079748 24 C 6.307082 8.456166 4.238822 3.509310 7.275576 25 C 5.490958 7.664796 2.858260 4.832212 6.593720 26 C 3.957329 4.230381 4.394375 11.253223 4.541365 27 C 4.286111 4.257660 5.157089 11.402460 4.592503 28 C 5.350262 4.781235 6.512011 12.711428 5.402550 29 C 6.050908 5.254166 7.185997 13.809728 6.094664 30 C 5.823049 5.227665 6.663083 13.695348 6.055418 31 C 4.846152 4.735512 5.331358 12.482890 5.329165 32 H 2.100622 2.150663 6.334484 9.547295 1.081666 33 H 3.230931 2.150410 6.103756 12.181676 3.146732 34 H 3.242907 4.991470 1.871943 8.084207 4.357453 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859853 8.892864 3.349004 7.722094 8.169674 37 H 6.823215 9.041324 4.066002 5.637483 8.038980 38 H 7.994287 10.234708 5.828124 3.490079 9.040867 39 H 6.579693 8.605887 4.881070 3.490957 7.420445 40 H 5.109484 7.161663 2.511445 5.648274 6.179726 41 H 4.072341 4.328924 4.902362 10.586842 4.387606 42 H 6.988064 5.959715 8.262316 14.807607 6.902113 43 H 6.628158 5.917599 7.425747 14.614083 6.839514 44 H 3.262654 3.967573 4.052661 10.891571 4.125047 45 H 2.527285 4.201077 2.745478 9.134494 3.762565 46 H 5.591100 6.853011 2.959150 9.580235 6.575723 47 H 6.617683 7.836870 3.472864 10.541554 7.684960 48 H 6.028995 6.810040 4.157532 11.270977 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619401 4.331686 4.226575 3.661960 4.345279 19 C 10.280567 8.883286 8.850662 8.888981 9.228020 20 C 7.320893 5.299319 5.225562 4.916104 5.463686 21 C 8.295180 6.323292 6.462117 6.129655 6.763747 22 C 9.166426 7.399307 7.522809 7.323884 7.871964 23 C 9.169143 7.597751 7.555084 7.514611 7.902888 24 C 8.297711 6.772562 6.532891 6.569572 6.831100 25 C 7.331454 5.582432 5.284255 5.209782 5.523500 26 C 3.187092 2.502824 1.520208 2.534755 3.001397 27 C 3.557427 3.558755 2.529379 3.631770 3.688132 28 C 4.185377 4.691571 3.804258 4.784195 4.697690 29 C 4.494181 5.048798 4.347016 5.135728 5.138182 30 C 4.200648 4.366723 3.844402 4.425719 4.666267 31 C 3.552001 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552557 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364504 2.663455 1.921354 2.472200 3.049019 35 H 4.863112 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685932 5.840135 4.953269 5.697660 37 H 8.534698 6.468542 6.753672 6.299220 7.052491 38 H 9.997860 8.253975 8.482729 8.257849 8.857756 39 H 8.554393 7.242194 6.880390 7.045086 7.164570 40 H 6.797957 5.117165 4.578734 4.582196 4.736004 41 H 3.863582 3.802574 2.722950 3.875163 3.838180 42 H 5.318190 6.093944 5.431337 6.189488 6.109519 43 H 4.864073 5.049451 4.694523 5.099557 5.379664 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988323 4.210884 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758563 7.926617 7.031006 8.800458 7.105334 33 H 5.676883 7.564091 7.156316 11.192951 8.008630 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765702 8.639047 13.542102 9.826072 44 H 3.359334 5.080117 4.953217 9.799768 6.063431 45 H 2.559073 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517947 5.050223 47 H 2.702938 4.532672 4.420990 9.432994 5.596839 48 H 3.435156 5.726843 5.396893 10.189283 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949209 7.849422 6.649559 27 C 8.626992 9.520598 9.268619 8.057420 6.989162 28 C 10.013289 10.904902 10.627497 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073667 31 C 8.911895 10.034653 10.110765 9.076599 7.823986 32 H 7.864974 8.296965 8.020500 7.270364 6.782665 33 H 9.012682 9.970500 10.030219 9.139644 8.090990 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174313 8.951590 8.567897 7.305636 6.341102 42 H 11.858775 12.839064 12.658864 11.460851 10.359851 43 H 11.003304 12.152293 12.248397 11.207923 9.956679 44 H 7.009006 8.164334 8.484998 7.726769 6.498032 45 H 5.334354 6.431892 6.740048 6.042476 4.861823 46 H 6.414723 7.393658 7.255679 6.089233 4.861909 47 H 6.811119 7.960441 8.092358 7.110090 5.798270 48 H 7.818086 8.910454 8.888921 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412408 6.187814 6.973152 7.047648 33 H 3.029300 3.508523 3.875986 3.858783 3.417014 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272373 9.073415 10.446797 11.099636 10.461932 38 H 9.975285 10.539642 11.924934 12.764268 12.310587 39 H 8.075293 8.096893 9.379058 10.520088 10.510200 40 H 5.840318 6.067430 7.410463 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907890 4.960291 4.030878 45 H 3.453172 4.465111 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491256 5.257748 47 H 4.009214 4.748960 5.679622 6.002481 5.433569 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985349 4.936071 0.000000 35 H 2.822181 7.099968 4.713911 3.478381 0.000000 36 H 7.829335 8.731694 8.488294 5.171524 5.219350 37 H 9.082477 8.325366 9.186829 5.558746 6.815432 38 H 10.966878 9.045856 10.806726 6.942833 8.936765 39 H 9.374316 7.323477 9.420890 4.961544 8.060675 40 H 7.073788 6.435397 7.515599 2.703069 5.604242 41 H 3.371247 5.057724 4.093720 3.176215 4.531418 42 H 3.392061 7.730282 4.620838 6.934219 6.071494 43 H 2.137771 7.852107 3.940476 6.552809 4.572807 44 H 2.797306 5.163312 2.684346 3.641834 2.564981 45 H 4.096396 4.613530 3.793067 2.552805 3.055602 46 H 4.260119 7.310130 6.158544 2.615640 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079646 7.765028 5.621506 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732045 9.991647 7.243292 5.377504 42 H 11.087155 12.184160 13.834857 11.494649 9.442897 43 H 9.714903 11.114570 13.068603 11.478556 9.188258 44 H 5.966032 7.011610 8.965300 8.253385 6.074668 45 H 4.771272 5.428289 7.243951 6.627359 4.575170 46 H 5.814007 6.860874 8.424754 6.308691 3.967778 47 H 5.432695 7.011854 8.900488 7.515382 5.117030 48 H 6.732080 8.111645 9.907445 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509780 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523844 6.455173 6.092780 4.758808 4.400522 47 H 4.916981 6.925731 6.014432 4.911441 4.844897 48 H 3.563075 5.188437 4.586213 4.420226 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677748326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133685391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000141 -0.000003034 -0.000001911 2 9 -0.000000430 -0.000001619 -0.000000950 3 9 0.000002178 0.000002630 0.000001248 4 8 0.000000625 0.000000747 0.000000240 5 7 -0.000002019 0.000000882 0.000000677 6 7 -0.000002126 0.000001397 0.000001328 7 7 -0.000002899 0.000002173 0.000001746 8 7 0.000000327 -0.000000834 -0.000000682 9 7 0.000000130 0.000001963 0.000001229 10 6 -0.000002714 0.000002213 0.000002101 11 6 -0.000002467 0.000001132 0.000001268 12 6 -0.000001489 -0.000000510 -0.000000032 13 6 0.000000219 -0.000000086 -0.000000193 14 6 0.000000741 -0.000001344 -0.000000880 15 6 0.000002317 -0.000001068 -0.000001065 16 6 0.000000325 -0.000001652 -0.000001186 17 6 -0.000000431 -0.000002494 -0.000001610 18 6 0.000000052 -0.000001452 -0.000000795 19 6 -0.000000026 0.000001479 0.000000750 20 6 0.000000040 -0.000000676 -0.000000375 21 6 -0.000000684 -0.000001047 -0.000000591 22 6 -0.000000418 -0.000000482 -0.000000202 23 6 0.000000005 0.000000718 0.000000519 24 6 0.000000757 0.000001076 0.000000674 25 6 0.000000815 0.000000357 0.000000145 26 6 0.000000472 0.000000195 0.000000044 27 6 0.000001224 0.000001271 0.000000557 28 6 0.000001360 0.000001566 0.000000893 29 6 0.000001161 0.000000886 0.000000281 30 6 0.000000496 -0.000000224 -0.000000242 31 6 0.000000047 -0.000000547 -0.000000256 32 1 -0.000002973 0.000003079 0.000002475 33 1 -0.000002251 0.000000691 0.000000913 34 1 0.000000584 0.000000386 0.000000304 35 1 0.000000343 -0.000001966 -0.000001336 36 1 -0.000000653 -0.000003160 -0.000001843 37 1 -0.000001312 -0.000001849 -0.000000970 38 1 -0.000001233 -0.000000662 -0.000000248 39 1 0.000001340 0.000001918 0.000000983 40 1 0.000001307 0.000000696 0.000000179 41 1 0.000001443 0.000001853 0.000000906 42 1 0.000001357 0.000001148 0.000000496 43 1 0.000000140 -0.000000811 -0.000000551 44 1 -0.000001835 -0.000001004 -0.000000387 45 1 -0.000001713 -0.000000579 -0.000000054 46 1 0.000002698 -0.000000433 -0.000000773 47 1 0.000002715 -0.000001960 -0.000001737 48 1 0.000002598 -0.000000965 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000049 Search for a local minimum. Step number 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= 8.41D-11 DEPred=-1.11D-11 R=-7.60D+00 Trust test=-7.60D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00297 0.00350 0.00511 0.00636 Eigenvalues --- 0.00875 0.00970 0.01517 0.01587 0.01654 Eigenvalues --- 0.01812 0.01901 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02276 0.02295 0.02456 Eigenvalues --- 0.02488 0.02557 0.03143 0.03422 0.04683 Eigenvalues --- 0.04804 0.04915 0.05261 0.05481 0.05555 Eigenvalues --- 0.05636 0.06034 0.06338 0.06724 0.07230 Eigenvalues --- 0.07271 0.08472 0.08491 0.09364 0.12668 Eigenvalues --- 0.15074 0.15696 0.15749 0.15914 0.15984 Eigenvalues --- 0.15998 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16025 0.16095 0.16166 0.16908 0.18493 Eigenvalues --- 0.19202 0.20770 0.21282 0.22011 0.22183 Eigenvalues --- 0.22755 0.22963 0.23432 0.23710 0.23961 Eigenvalues --- 0.24320 0.24733 0.24944 0.24974 0.25022 Eigenvalues --- 0.25187 0.25521 0.25819 0.26019 0.27102 Eigenvalues --- 0.27771 0.28848 0.29634 0.30151 0.30488 Eigenvalues --- 0.31867 0.33490 0.34378 0.34457 0.34561 Eigenvalues --- 0.34603 0.34782 0.34902 0.34966 0.35296 Eigenvalues --- 0.35360 0.35391 0.35426 0.35430 0.35462 Eigenvalues --- 0.35665 0.35913 0.36008 0.36561 0.37118 Eigenvalues --- 0.40689 0.41440 0.42164 0.42305 0.42878 Eigenvalues --- 0.42925 0.43750 0.45378 0.46291 0.46513 Eigenvalues --- 0.46765 0.46994 0.47238 0.47410 0.47720 Eigenvalues --- 0.47923 0.48268 0.49536 0.51118 0.52263 Eigenvalues --- 0.52756 0.54168 0.54968 0.56245 0.59488 Eigenvalues --- 0.63896 0.67497 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.22837282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36938394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.302497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995448 7.984256 6.706263 2 9 0 -2.014387 10.796713 2.824218 3 9 0 2.463642 9.476480 0.054196 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083061 11.159944 5.095572 6 7 0 2.108603 10.875459 5.924743 7 7 0 2.701046 12.489814 4.454101 8 7 0 -0.529423 7.361496 6.476579 9 7 0 3.814998 4.264343 11.912640 10 6 0 3.051110 11.699790 5.501921 11 6 0 1.454262 12.114833 4.224520 12 6 0 -0.144481 10.404085 5.144577 13 6 0 -0.084108 9.167652 4.204791 14 6 0 -1.387657 8.321985 4.372562 15 6 0 -1.376604 7.099721 3.447345 16 6 0 -1.519674 7.874207 5.800049 17 6 0 -2.201416 7.296707 8.061924 18 6 0 -0.888162 7.035730 7.764611 19 6 0 3.016107 4.736555 11.211092 20 6 0 0.111776 6.450664 8.664173 21 6 0 -0.089842 6.417368 10.052414 22 6 0 0.857287 5.852936 10.892013 23 6 0 2.034549 5.316105 10.349395 24 6 0 2.251872 5.351099 8.964616 25 6 0 1.295165 5.914840 8.134205 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203592 9.323566 2.033323 28 6 0 1.350488 9.800577 0.738711 29 6 0 0.394069 10.599763 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448233 2.145015 32 1 0 4.024320 11.735896 5.972623 33 1 0 0.793101 12.501572 3.462199 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242515 8.956695 4.125363 36 1 0 -2.739545 7.104394 8.979594 37 1 0 -0.985665 6.851940 10.484636 38 1 0 0.697511 5.832518 11.965098 39 1 0 3.163845 4.934712 8.549103 40 1 0 1.454579 5.937082 7.061520 41 1 0 1.972573 8.706206 2.480963 42 1 0 0.543265 10.955759 -0.885248 43 1 0 -1.529948 11.547874 0.425554 44 1 0 -0.974900 11.057104 4.874058 45 1 0 -0.276501 10.078917 6.177713 46 1 0 -0.498327 6.482899 3.651046 47 1 0 -2.273688 6.494697 3.601345 48 1 0 -1.346453 7.412717 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893124 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.621998 4.241503 4.796020 0.000000 5 N 5.414200 3.858130 5.491404 2.827826 0.000000 6 N 5.917868 5.159313 6.045372 3.047656 1.349146 7 N 7.604099 5.268626 5.338137 4.416499 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351494 9 N 9.344854 12.619548 13.023641 8.918791 10.073987 10 C 7.198367 5.800422 5.913200 3.990474 2.080810 11 C 6.559012 3.966083 5.036998 3.753284 1.344743 12 C 4.052462 3.005790 5.794371 2.422953 1.442423 13 C 4.016676 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831606 15 C 3.744810 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302269 9.520393 4.940306 5.874661 18 C 2.541743 6.310377 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134596 7.885956 9.077235 20 C 3.979970 7.583785 9.424359 4.683584 5.987957 21 C 4.700470 8.667719 10.763030 5.996160 6.959743 22 C 6.075080 9.888213 11.539875 6.874577 7.862190 23 C 6.759610 10.151810 11.112334 6.676527 7.915709 24 C 6.290313 9.249873 9.821364 5.529448 7.076602 25 C 4.973014 7.936107 8.907141 4.400271 6.065427 26 C 5.254801 2.375982 3.627868 2.357661 2.958239 27 C 6.423554 3.626439 2.351181 2.647256 3.572699 28 C 7.602490 4.082157 1.346369 4.033695 4.571830 29 C 7.848437 3.620342 2.355929 4.946534 5.045918 30 C 6.926558 2.346919 3.614125 4.796943 4.628590 31 C 5.593911 1.355657 4.073110 3.684525 3.622356 32 H 7.993133 6.874627 6.524450 4.708025 3.122810 33 H 6.729279 3.345975 4.853490 4.245972 2.133529 34 H 4.077169 4.769230 5.746973 0.978843 3.236523 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214411 10.600126 6.001661 6.793043 37 H 4.426903 8.677644 11.295131 6.499861 7.202815 38 H 6.776671 10.749573 12.580431 7.893359 8.701753 39 H 7.115664 9.692856 9.658229 5.725047 7.416876 40 H 4.911199 7.321507 7.915057 3.567345 5.592966 41 H 6.561677 4.514852 2.593004 2.248525 3.694352 42 H 8.887258 4.508549 2.599744 5.991394 6.008600 43 H 7.368471 2.559788 4.514127 5.766984 5.365386 44 H 4.108769 2.313046 6.128050 3.364909 2.072401 45 H 3.472699 3.844660 6.735634 2.717750 2.046475 46 H 4.221852 4.646620 5.538241 2.604044 5.144142 47 H 3.518556 4.379327 6.626884 3.933248 5.938435 48 H 4.646065 3.475219 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389522 0.000000 9 N 9.081494 11.159259 7.616897 0.000000 10 C 1.321597 1.358164 5.708850 9.847167 0.000000 11 C 2.203400 1.322039 5.621476 11.238792 2.086609 12 C 2.430482 3.595003 3.343615 9.958945 3.466749 13 C 3.268459 4.342349 2.936243 9.932593 4.233658 14 C 4.599275 5.839087 2.466980 10.019224 5.691016 15 C 5.704416 6.833292 3.156342 10.327309 6.707202 16 C 4.710356 6.397646 1.304286 8.879956 5.967917 17 C 5.995938 8.001180 2.305011 7.760185 7.316405 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152005 10.289277 6.471222 1.163349 9.004582 20 C 5.574101 7.803868 2.454857 5.389471 6.796532 21 C 6.461068 8.718071 3.724407 4.831536 7.646996 22 C 7.173931 9.428377 4.867728 3.509040 8.249342 23 C 7.105592 9.309179 5.075066 2.592284 8.079780 24 C 6.307130 8.456225 4.238824 3.509309 7.275638 25 C 5.491006 7.664852 2.858263 4.832211 6.593778 26 C 3.957316 4.230379 4.394375 11.253223 4.541355 27 C 4.286090 4.257659 5.157090 11.402460 4.592487 28 C 5.350238 4.781226 6.512013 12.711427 5.402527 29 C 6.050885 5.254152 7.185998 13.809728 6.094640 30 C 5.823032 5.227649 6.663083 13.695348 6.055398 31 C 4.846139 4.735501 5.331357 12.482890 5.329151 32 H 2.100622 2.150663 6.334503 9.547341 1.081666 33 H 3.230931 2.150410 6.103764 12.181697 3.146732 34 H 3.242913 4.991489 1.871943 8.084206 4.357466 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859853 8.892855 3.349004 7.722091 8.169673 37 H 6.823182 9.041283 4.065996 5.637484 8.038945 38 H 7.994267 10.234687 5.828120 3.490079 9.040850 39 H 6.579762 8.605974 4.881073 3.490956 7.420532 40 H 5.109557 7.161746 2.511450 5.648274 6.179811 41 H 4.072319 4.328930 4.902364 10.586841 4.387593 42 H 6.988041 5.959697 8.262317 14.807607 6.902086 43 H 6.628143 5.917580 7.425747 14.614083 6.839493 44 H 3.262657 3.967568 4.052659 10.891573 4.125047 45 H 2.527290 4.201077 2.745481 9.134496 3.762568 46 H 5.591097 6.853022 2.959144 9.580224 6.575728 47 H 6.617683 7.836874 3.472862 10.541546 7.684963 48 H 6.028987 6.810042 4.157528 11.270968 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953148 2.505732 1.501883 2.481030 17 C 7.162681 4.732621 4.781308 3.914690 4.691850 18 C 6.619402 4.331681 4.226572 3.661959 4.345279 19 C 10.280590 8.883289 8.850661 8.888979 9.228013 20 C 7.320902 5.299317 5.225560 4.916103 5.463684 21 C 8.295162 6.323272 6.462104 6.129650 6.763748 22 C 9.166416 7.399292 7.522798 7.323880 7.871964 23 C 9.169162 7.597753 7.555083 7.514609 7.902882 24 C 8.297758 6.772582 6.532902 6.569573 6.831089 25 C 7.331498 5.582453 5.284267 5.209784 5.523491 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688137 28 C 4.185381 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135729 5.138187 30 C 4.200640 4.366721 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595792 7.552557 33 H 1.080664 2.847614 3.526465 4.801396 5.821325 34 H 4.364522 2.663457 1.921355 2.472200 3.049015 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081042 5.685919 5.840130 4.953269 5.697667 37 H 8.534655 6.468505 6.753649 6.299213 7.052495 38 H 9.997835 8.253950 8.482712 8.257843 8.857757 39 H 8.554462 7.242228 6.880409 7.045090 7.164556 40 H 6.798027 5.117205 4.578760 4.582201 4.735988 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318185 6.093941 5.431337 6.189490 6.109524 43 H 4.864061 5.049450 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760433 2.481917 3.717153 1.402991 26 C 3.850544 6.217396 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201886 7.933822 12.641658 9.044853 31 C 4.514003 6.830155 6.574577 11.406432 7.713090 32 H 6.758572 7.926624 7.031022 8.800502 7.105359 33 H 5.676881 7.564075 7.156314 11.192970 8.008634 34 H 2.412662 4.131633 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839746 42 H 7.644924 10.048573 9.603940 13.824431 10.567569 43 H 6.510079 8.765697 8.639045 13.542102 9.826070 44 H 3.359326 5.080101 4.953209 9.799770 6.063426 45 H 2.559073 3.872498 3.486167 8.044688 4.415593 46 H 2.756284 4.797775 4.168814 8.517937 5.050219 47 H 2.702940 4.532683 4.420993 9.432987 5.596839 48 H 3.435156 5.726848 5.396892 10.189274 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949208 7.849433 6.649571 27 C 8.626980 9.520587 9.268619 8.057431 6.989175 28 C 10.013277 10.904891 10.627497 9.395523 8.354361 29 C 10.780196 11.772946 11.622260 10.444069 9.319516 30 C 10.267450 11.363561 11.376868 10.291352 9.073677 31 C 8.911882 10.034643 10.110764 9.076609 7.823996 32 H 7.864971 8.296970 8.020539 7.270435 6.782730 33 H 9.012661 9.970487 10.030235 9.139686 8.091029 34 H 5.029849 5.920561 5.767982 4.661212 3.470840 35 H 6.797950 8.064096 8.383660 7.524507 6.151332 36 H 2.940047 4.261537 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951579 8.567896 7.305648 6.341116 42 H 11.858763 12.839053 12.658864 11.460862 10.359863 43 H 11.003292 12.152282 12.248397 11.207933 9.956689 44 H 7.008984 8.164316 8.484998 7.726785 6.498049 45 H 5.334331 6.431875 6.740050 6.042496 4.861845 46 H 6.414723 7.393655 7.255670 6.089219 4.861895 47 H 6.811127 7.960446 8.092353 7.110076 5.798256 48 H 7.818085 8.910451 8.888915 7.764443 6.488283 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187784 6.973122 7.047624 33 H 3.029315 3.508548 3.876008 3.858796 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101967 36 H 7.271814 8.289978 9.586967 10.019020 9.199550 37 H 8.272351 9.073393 10.446776 11.099614 10.461910 38 H 9.975269 10.539625 11.924917 12.764250 12.310570 39 H 8.075312 8.096914 9.379079 10.520108 10.510219 40 H 5.840342 6.067457 7.410489 8.422197 8.265184 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330041 3.685505 4.786105 5.491263 5.257752 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985361 4.936090 0.000000 35 H 2.822180 7.099968 4.713905 3.478381 0.000000 36 H 7.829330 8.731698 8.488272 5.171521 5.219350 37 H 9.082454 8.325337 9.186782 5.558726 6.815425 38 H 10.966862 9.045844 10.806697 6.942819 8.936760 39 H 9.374334 7.323576 9.420955 4.961563 8.060680 40 H 7.073809 6.435489 7.515663 2.703100 5.604248 41 H 3.371247 5.057704 4.093749 3.176216 4.531420 42 H 3.392062 7.730249 4.620849 6.934220 6.071495 43 H 2.137771 7.852083 3.940470 6.552809 4.572805 44 H 2.797307 5.163313 2.684336 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260122 7.310132 6.158561 2.615636 3.063795 47 H 4.433353 8.529832 6.745895 3.862466 2.517341 48 H 3.079647 7.765021 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732024 9.991630 7.243315 5.377533 42 H 11.087153 12.184138 13.834839 11.494670 9.442920 43 H 9.714898 11.114548 13.068586 11.478574 9.188277 44 H 5.966014 7.011570 8.965273 8.253415 6.074701 45 H 4.771259 5.428248 7.243924 6.627391 4.575211 46 H 5.814012 6.860877 8.424754 6.308673 3.967756 47 H 5.432708 7.011870 8.900498 7.515360 5.117003 48 H 6.732087 8.111647 9.907444 8.018062 5.634618 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539672 7.164236 6.067643 1.773169 0.000000 46 H 3.523853 6.455181 6.092784 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911437 4.844900 48 H 3.563079 5.188444 4.586217 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678036254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133973195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 609. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000341 -0.000002997 -0.000001822 2 9 -0.000000477 -0.000001588 -0.000000940 3 9 0.000002178 0.000002607 0.000001258 4 8 0.000000685 0.000000730 0.000000366 5 7 -0.000002109 0.000000693 0.000000966 6 7 -0.000002290 0.000001509 0.000001227 7 7 -0.000002637 0.000002226 0.000001946 8 7 0.000000350 -0.000000851 -0.000000676 9 7 0.000000091 0.000001985 0.000001196 10 6 -0.000002729 0.000002268 0.000001936 11 6 -0.000002475 0.000000934 0.000001140 12 6 -0.000001341 -0.000000318 -0.000000005 13 6 0.000000005 -0.000000106 -0.000000149 14 6 0.000000800 -0.000001242 -0.000001012 15 6 0.000002269 -0.000001126 -0.000001132 16 6 0.000000567 -0.000001759 -0.000000993 17 6 -0.000000358 -0.000002551 -0.000001578 18 6 0.000000072 -0.000001377 -0.000000938 19 6 0.000000201 0.000001350 0.000000969 20 6 0.000000019 -0.000000671 -0.000000492 21 6 -0.000000726 -0.000001063 -0.000000566 22 6 -0.000000744 -0.000000367 -0.000000115 23 6 0.000000120 0.000000673 0.000000409 24 6 0.000000785 0.000001120 0.000000510 25 6 0.000000741 0.000000444 0.000000107 26 6 0.000000516 0.000000144 0.000000032 27 6 0.000001185 0.000001235 0.000000618 28 6 0.000001360 0.000001627 0.000000781 29 6 0.000001157 0.000000856 0.000000322 30 6 0.000000452 -0.000000230 -0.000000171 31 6 0.000000128 -0.000000508 -0.000000395 32 1 -0.000002999 0.000003063 0.000002482 33 1 -0.000002318 0.000000748 0.000000800 34 1 0.000000572 0.000000432 0.000000200 35 1 0.000000341 -0.000001977 -0.000001325 36 1 -0.000000721 -0.000003137 -0.000001884 37 1 -0.000001295 -0.000001919 -0.000000958 38 1 -0.000001245 -0.000000702 -0.000000192 39 1 0.000001394 0.000001943 0.000000977 40 1 0.000001345 0.000000717 0.000000234 41 1 0.000001459 0.000001841 0.000000911 42 1 0.000001361 0.000001144 0.000000490 43 1 0.000000155 -0.000000814 -0.000000543 44 1 -0.000001850 -0.000001019 -0.000000311 45 1 -0.000001699 -0.000000638 -0.000000120 46 1 0.000002720 -0.000000429 -0.000000755 47 1 0.000002727 -0.000001933 -0.000001718 48 1 0.000002598 -0.000000964 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000038 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= -4.55D-11 DEPred=-1.30D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00283 0.00323 0.00453 0.00734 Eigenvalues --- 0.00868 0.00963 0.01504 0.01587 0.01655 Eigenvalues --- 0.01812 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02276 0.02292 0.02457 Eigenvalues --- 0.02485 0.02539 0.03147 0.03422 0.04680 Eigenvalues --- 0.04805 0.04899 0.05263 0.05501 0.05561 Eigenvalues --- 0.05636 0.06040 0.06308 0.06744 0.07251 Eigenvalues --- 0.07329 0.08463 0.08506 0.09363 0.12704 Eigenvalues --- 0.15264 0.15694 0.15772 0.15923 0.15984 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16027 0.16092 0.16185 0.16981 0.18521 Eigenvalues --- 0.19265 0.20705 0.21295 0.22013 0.22129 Eigenvalues --- 0.22668 0.22963 0.23456 0.23701 0.23974 Eigenvalues --- 0.24321 0.24740 0.24938 0.24977 0.25026 Eigenvalues --- 0.25188 0.25508 0.25815 0.26024 0.27127 Eigenvalues --- 0.27894 0.28852 0.29650 0.30152 0.30525 Eigenvalues --- 0.31873 0.33485 0.34385 0.34456 0.34569 Eigenvalues --- 0.34604 0.34785 0.34907 0.34969 0.35296 Eigenvalues --- 0.35361 0.35390 0.35419 0.35430 0.35464 Eigenvalues --- 0.35666 0.35913 0.36023 0.36565 0.37124 Eigenvalues --- 0.40849 0.41439 0.42252 0.42310 0.42834 Eigenvalues --- 0.42952 0.43833 0.45378 0.46218 0.46530 Eigenvalues --- 0.46757 0.46964 0.47243 0.47440 0.47731 Eigenvalues --- 0.47937 0.48361 0.49509 0.51347 0.52325 Eigenvalues --- 0.52679 0.54158 0.54877 0.56245 0.59470 Eigenvalues --- 0.64065 0.67574 1.25859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.98392096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28627825D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.177400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014386 10.796725 2.824221 3 9 0 2.463624 9.476462 0.054184 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083071 11.159938 5.095576 6 7 0 2.108600 10.875452 5.924763 7 7 0 2.701078 12.489782 4.454107 8 7 0 -0.529424 7.361505 6.476580 9 7 0 3.815007 4.264366 11.912644 10 6 0 3.051120 11.699768 5.501942 11 6 0 1.454293 12.114810 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321993 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736573 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089860 6.417336 10.052410 22 6 0 0.857271 5.852909 10.892010 23 6 0 2.034555 5.316117 10.349397 24 6 0 2.251894 5.351147 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800567 0.738702 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851612 31 6 0 -0.894099 10.448239 2.145015 32 1 0 4.024325 11.735870 5.972655 33 1 0 0.793145 12.501547 3.462181 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985699 6.851876 10.484630 38 1 0 0.697481 5.832463 11.965092 39 1 0 3.163884 4.934792 8.549111 40 1 0 1.454614 5.937150 7.061527 41 1 0 1.972561 8.706197 2.480955 42 1 0 0.543251 10.955751 -0.885255 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974892 11.057115 4.874055 45 1 0 -0.276503 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858136 5.491416 2.827819 0.000000 6 N 5.917869 5.159320 6.045405 3.047660 1.349146 7 N 7.604111 5.268641 5.338147 4.416480 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351484 9 N 9.344855 12.619547 13.023642 8.918791 10.073967 10 C 7.198370 5.800434 5.913231 3.990467 2.080810 11 C 6.559029 3.966095 5.036993 3.753263 1.344743 12 C 4.052476 3.005788 5.794375 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744802 3.803001 5.648878 2.946808 5.025137 16 C 1.735294 4.200164 7.172786 2.922469 4.250479 17 C 1.714943 6.302276 9.520392 4.940309 5.874668 18 C 2.541743 6.310381 8.754560 4.026057 5.293261 19 C 8.184123 11.505261 12.134597 7.885956 9.077216 20 C 3.979970 7.583787 9.424358 4.683586 5.987949 21 C 4.700469 8.667732 10.763042 5.996174 6.959759 22 C 6.075079 9.888223 11.539886 6.874588 7.862200 23 C 6.759611 10.151810 11.112334 6.676527 7.915693 24 C 6.290315 9.249864 9.821351 5.529436 7.076561 25 C 4.973016 7.936097 8.907127 4.400256 6.065385 26 C 5.254805 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033695 4.571842 29 C 7.848439 3.620342 2.355929 4.946534 5.045931 30 C 6.926562 2.346919 3.614125 4.796943 4.628602 31 C 5.593917 1.355657 4.073110 3.684525 3.622365 32 H 7.993131 6.874639 6.524493 4.708021 3.122810 33 H 6.729304 3.345989 4.853461 4.245946 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236511 35 H 2.858949 2.265105 6.244394 3.361204 4.105494 36 H 2.451055 7.214418 10.600125 6.001665 6.793053 37 H 4.426902 8.677667 11.295154 6.499884 7.202855 38 H 6.776670 10.749588 12.580450 7.893377 8.701777 39 H 7.115667 9.692838 9.658205 5.725024 7.416814 40 H 4.911203 7.321488 7.915029 3.567311 5.592899 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365398 44 H 4.108792 2.313044 6.128051 3.364909 2.072403 45 H 3.472710 3.844655 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538229 2.604045 5.144139 47 H 3.518542 4.379330 6.626875 3.933248 5.938434 48 H 4.646057 3.475219 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389504 0.000000 9 N 9.081465 11.159215 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847123 0.000000 11 C 2.203400 1.322040 5.621463 11.238762 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268464 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397641 1.304286 8.879957 5.967908 17 C 5.995933 8.001184 2.305011 7.760187 7.316401 18 C 5.206640 7.320435 1.376170 6.856126 6.510828 19 C 8.151976 10.289236 6.471223 1.163349 9.004539 20 C 5.574082 7.803848 2.454857 5.389471 6.796507 21 C 6.461075 8.718080 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867731 3.509040 8.249337 23 C 7.105566 9.309143 5.075067 2.592284 8.079741 24 C 6.307076 8.456158 4.238822 3.509310 7.275568 25 C 5.490952 7.664789 2.858260 4.832212 6.593712 26 C 3.957332 4.230382 4.394374 11.253223 4.541368 27 C 4.286115 4.257662 5.157089 11.402460 4.592507 28 C 5.350267 4.781238 6.512011 12.711428 5.402555 29 C 6.050912 5.254171 7.185997 13.809728 6.094670 30 C 5.823052 5.227670 6.663083 13.695347 6.055423 31 C 4.846154 4.735515 5.331358 12.482890 5.329169 32 H 2.100622 2.150663 6.334480 9.547285 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146732 34 H 3.242906 4.991467 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118984 36 H 6.859850 8.892863 3.349004 7.722094 8.169671 37 H 6.823213 9.041323 4.066002 5.637483 8.038977 38 H 7.994283 10.234705 5.828124 3.490079 9.040863 39 H 6.579686 8.605877 4.881070 3.490957 7.420435 40 H 5.109477 7.161655 2.511445 5.648274 6.179717 41 H 4.072345 4.328924 4.902362 10.586842 4.387610 42 H 6.988070 5.959720 8.262315 14.807607 6.902119 43 H 6.628162 5.917604 7.425747 14.614082 6.839519 44 H 3.262654 3.967573 4.052662 10.891570 4.125047 45 H 2.527284 4.201077 2.745477 9.134494 3.762564 46 H 5.591100 6.853009 2.959150 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028996 6.810041 4.157533 11.270978 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280563 8.883285 8.850661 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323293 6.462117 6.129655 6.763748 22 C 9.166424 7.399308 7.522809 7.323884 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297705 6.772561 6.532890 6.569572 6.831101 25 C 7.331449 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557427 3.558756 2.529379 3.631769 3.688131 28 C 4.185378 4.691571 3.804258 4.784194 4.697689 29 C 4.494183 5.048799 4.347016 5.135727 5.138181 30 C 4.200651 4.366723 3.844402 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526453 4.801394 5.821315 34 H 4.364501 2.663455 1.921354 2.472200 3.049019 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697660 37 H 8.534699 6.468544 6.753673 6.299221 7.052491 38 H 9.997859 8.253976 8.482729 8.257849 8.857756 39 H 8.554385 7.242192 6.880388 7.045086 7.164572 40 H 6.797950 5.117163 4.578733 4.582196 4.736005 41 H 3.863580 3.802575 2.722950 3.875163 3.838179 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864076 5.049451 4.694523 5.099557 5.379664 44 H 2.727922 1.090509 2.193504 2.811186 4.225848 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988321 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868780 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758561 7.926613 7.031001 8.800448 7.105327 33 H 5.676883 7.564093 7.156316 11.192947 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646878 6.839746 42 H 7.644923 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765702 8.639047 13.542101 9.826072 44 H 3.359335 5.080120 4.953219 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517948 5.050224 47 H 2.702937 4.532672 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649558 27 C 8.626992 9.520599 9.268619 8.057419 6.989161 28 C 10.013290 10.904903 10.627497 9.395511 8.354348 29 C 10.780209 11.772957 11.622261 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110765 9.076598 7.823985 32 H 7.864968 8.296958 8.020491 7.270354 6.782656 33 H 9.012682 9.970499 10.030216 9.139639 8.090985 34 H 5.029861 5.920572 5.767983 4.661202 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567897 7.305635 6.341101 42 H 11.858776 12.839064 12.658864 11.460851 10.359851 43 H 11.003305 12.152293 12.248397 11.207922 9.956678 44 H 7.009008 8.164335 8.484998 7.726768 6.498032 45 H 5.334355 6.431893 6.740048 6.042475 4.861822 46 H 6.414723 7.393658 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412414 6.187821 6.973160 7.047654 33 H 3.029298 3.508520 3.875983 3.858782 3.417015 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062306 4.101968 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272374 9.073416 10.446799 11.099637 10.461933 38 H 9.975286 10.539643 11.924935 12.764269 12.310587 39 H 8.075291 8.096892 9.379057 10.520087 10.510199 40 H 5.840317 6.067429 7.410462 8.422173 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330036 3.685496 4.786095 5.491255 5.257747 47 H 4.009213 4.748959 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985346 4.936068 0.000000 35 H 2.822181 7.099968 4.713913 3.478381 0.000000 36 H 7.829335 8.731689 8.488296 5.171524 5.219349 37 H 9.082478 8.325362 9.186831 5.558747 6.815432 38 H 10.966879 9.045850 10.806726 6.942834 8.936765 39 H 9.374314 7.323466 9.420883 4.961543 8.060675 40 H 7.073787 6.435387 7.515593 2.703067 5.604242 41 H 3.371247 5.057729 4.093716 3.176216 4.531418 42 H 3.392061 7.730291 4.620837 6.934219 6.071494 43 H 2.137771 7.852112 3.940478 6.552809 4.572807 44 H 2.797306 5.163312 2.684348 3.641834 2.564982 45 H 4.096395 4.613529 3.793068 2.552805 3.055600 46 H 4.260119 7.310130 6.158542 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079646 7.765029 5.621506 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732046 9.991648 7.243291 5.377502 42 H 11.087154 12.184161 13.834858 11.494648 9.442896 43 H 9.714903 11.114571 13.068603 11.478555 9.188257 44 H 5.966034 7.011613 8.965301 8.253384 6.074667 45 H 4.771272 5.428291 7.243952 6.627358 4.575168 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011853 8.900488 7.515383 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916980 6.925730 6.014432 4.911442 4.844896 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678044547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133981650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3310 1981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000003055 -0.000001895 2 9 -0.000000440 -0.000001615 -0.000000953 3 9 0.000002176 0.000002633 0.000001252 4 8 0.000000635 0.000000768 0.000000202 5 7 -0.000002123 0.000000884 0.000000634 6 7 -0.000002000 0.000001345 0.000001440 7 7 -0.000002956 0.000002054 0.000001850 8 7 0.000000351 -0.000000856 -0.000000694 9 7 0.000000031 0.000002022 0.000001143 10 6 -0.000002702 0.000002316 0.000001985 11 6 -0.000002349 0.000001256 0.000001215 12 6 -0.000001534 -0.000000579 -0.000000043 13 6 0.000000241 -0.000000102 -0.000000182 14 6 0.000000733 -0.000001367 -0.000000866 15 6 0.000002321 -0.000001045 -0.000001043 16 6 0.000000264 -0.000001612 -0.000001242 17 6 -0.000000454 -0.000002485 -0.000001631 18 6 0.000000028 -0.000001461 -0.000000705 19 6 0.000000418 0.000001217 0.000001134 20 6 0.000000050 -0.000000685 -0.000000326 21 6 -0.000000718 -0.000001015 -0.000000700 22 6 -0.000000641 -0.000000380 -0.000000131 23 6 -0.000000162 0.000000810 0.000000400 24 6 0.000000788 0.000001090 0.000000405 25 6 0.000000734 0.000000394 0.000000133 26 6 0.000000468 0.000000200 0.000000064 27 6 0.000001276 0.000001264 0.000000512 28 6 0.000001331 0.000001577 0.000000906 29 6 0.000001168 0.000000881 0.000000292 30 6 0.000000526 -0.000000229 -0.000000264 31 6 0.000000009 -0.000000520 -0.000000278 32 1 -0.000003007 0.000003062 0.000002471 33 1 -0.000002274 0.000000683 0.000000913 34 1 0.000000578 0.000000368 0.000000332 35 1 0.000000342 -0.000001963 -0.000001337 36 1 -0.000000628 -0.000003160 -0.000001859 37 1 -0.000001283 -0.000001859 -0.000000969 38 1 -0.000001204 -0.000000677 -0.000000195 39 1 0.000001388 0.000001887 0.000001002 40 1 0.000001314 0.000000691 0.000000185 41 1 0.000001441 0.000001851 0.000000912 42 1 0.000001354 0.000001147 0.000000504 43 1 0.000000138 -0.000000813 -0.000000547 44 1 -0.000001842 -0.000000993 -0.000000402 45 1 -0.000001707 -0.000000567 -0.000000023 46 1 0.000002702 -0.000000437 -0.000000774 47 1 0.000002714 -0.000001962 -0.000001738 48 1 0.000002599 -0.000000961 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000057 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 DE= 4.64D-11 DEPred=-1.18D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00297 0.00351 0.00518 0.00632 Eigenvalues --- 0.00877 0.00971 0.01520 0.01591 0.01655 Eigenvalues --- 0.01812 0.01901 0.02044 0.02064 0.02124 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02279 0.02296 0.02456 Eigenvalues --- 0.02489 0.02562 0.03146 0.03422 0.04684 Eigenvalues --- 0.04806 0.04918 0.05260 0.05487 0.05555 Eigenvalues --- 0.05637 0.06035 0.06336 0.06719 0.07228 Eigenvalues --- 0.07276 0.08471 0.08492 0.09366 0.12668 Eigenvalues --- 0.15073 0.15677 0.15754 0.15914 0.15985 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16026 0.16098 0.16166 0.16905 0.18496 Eigenvalues --- 0.19192 0.20775 0.21286 0.22011 0.22184 Eigenvalues --- 0.22756 0.22966 0.23435 0.23710 0.23957 Eigenvalues --- 0.24335 0.24734 0.24939 0.24973 0.25031 Eigenvalues --- 0.25195 0.25516 0.25820 0.26026 0.27170 Eigenvalues --- 0.27786 0.28857 0.29644 0.30151 0.30494 Eigenvalues --- 0.31878 0.33502 0.34380 0.34457 0.34563 Eigenvalues --- 0.34606 0.34787 0.34901 0.34964 0.35294 Eigenvalues --- 0.35361 0.35390 0.35416 0.35431 0.35462 Eigenvalues --- 0.35665 0.35914 0.36013 0.36575 0.37105 Eigenvalues --- 0.41061 0.41445 0.42127 0.42310 0.42820 Eigenvalues --- 0.43045 0.43763 0.45378 0.46100 0.46478 Eigenvalues --- 0.46751 0.46944 0.47229 0.47406 0.47742 Eigenvalues --- 0.47954 0.48278 0.49519 0.51110 0.52257 Eigenvalues --- 0.52771 0.54162 0.54951 0.56269 0.59446 Eigenvalues --- 0.63878 0.67503 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.60755264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37253743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.719516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995448 7.984257 6.706263 2 9 0 -2.014387 10.796713 2.824217 3 9 0 2.463642 9.476481 0.054197 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083061 11.159944 5.095572 6 7 0 2.108603 10.875458 5.924743 7 7 0 2.701045 12.489815 4.454101 8 7 0 -0.529424 7.361496 6.476579 9 7 0 3.814998 4.264343 11.912640 10 6 0 3.051110 11.699790 5.501920 11 6 0 1.454261 12.114833 4.224520 12 6 0 -0.144481 10.404085 5.144577 13 6 0 -0.084108 9.167652 4.204791 14 6 0 -1.387657 8.321985 4.372562 15 6 0 -1.376603 7.099721 3.447345 16 6 0 -1.519674 7.874207 5.800048 17 6 0 -2.201416 7.296708 8.061925 18 6 0 -0.888162 7.035730 7.764611 19 6 0 3.016108 4.736554 11.211092 20 6 0 0.111776 6.450664 8.664173 21 6 0 -0.089841 6.417370 10.052414 22 6 0 0.857288 5.852938 10.892013 23 6 0 2.034549 5.316104 10.349395 24 6 0 2.251871 5.351097 8.964615 25 6 0 1.295164 5.914838 8.134205 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203592 9.323567 2.033323 28 6 0 1.350489 9.800578 0.738711 29 6 0 0.394070 10.599764 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448233 2.145015 32 1 0 4.024319 11.735897 5.972622 33 1 0 0.793099 12.501573 3.462200 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242515 8.956695 4.125363 36 1 0 -2.739545 7.104395 8.979594 37 1 0 -0.985663 6.851944 10.484636 38 1 0 0.697513 5.832521 11.965098 39 1 0 3.163844 4.934709 8.549103 40 1 0 1.454578 5.937079 7.061519 41 1 0 1.972573 8.706207 2.480964 42 1 0 0.543265 10.955760 -0.885247 43 1 0 -1.529947 11.547874 0.425554 44 1 0 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6.302269 9.520393 4.940305 5.874660 18 C 2.541743 6.310377 8.754561 4.026055 5.293263 19 C 8.184122 11.505262 12.134596 7.885956 9.077235 20 C 3.979970 7.583785 9.424359 4.683584 5.987957 21 C 4.700470 8.667719 10.763029 5.996159 6.959741 22 C 6.075080 9.888213 11.539874 6.874576 7.862189 23 C 6.759610 10.151810 11.112334 6.676526 7.915710 24 C 6.290313 9.249874 9.821364 5.529449 7.076604 25 C 4.973014 7.936107 8.907142 4.400272 6.065428 26 C 5.254801 2.375982 3.627868 2.357661 2.958238 27 C 6.423554 3.626439 2.351181 2.647256 3.572699 28 C 7.602490 4.082157 1.346369 4.033695 4.571830 29 C 7.848437 3.620342 2.355929 4.946534 5.045918 30 C 6.926558 2.346919 3.614125 4.796943 4.628590 31 C 5.593911 1.355657 4.073110 3.684525 3.622356 32 H 7.993132 6.874627 6.524448 4.708025 3.122810 33 H 6.729277 3.345975 4.853492 4.245973 2.133529 34 H 4.077169 4.769230 5.746973 0.978843 3.236523 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214411 10.600126 6.001661 6.793042 37 H 4.426903 8.677643 11.295130 6.499859 7.202812 38 H 6.776672 10.749572 12.580430 7.893358 8.701752 39 H 7.115664 9.692857 9.658229 5.725048 7.416879 40 H 4.911199 7.321508 7.915058 3.567346 5.592969 41 H 6.561676 4.514852 2.593004 2.248525 3.694352 42 H 8.887258 4.508549 2.599744 5.991394 6.008599 43 H 7.368471 2.559788 4.514126 5.766984 5.365386 44 H 4.108768 2.313046 6.128051 3.364909 2.072401 45 H 3.472699 3.844660 6.735634 2.717750 2.046475 46 H 4.221853 4.646620 5.538242 2.604044 5.144142 47 H 3.518557 4.379327 6.626884 3.933247 5.938435 48 H 4.646066 3.475219 4.927557 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389523 0.000000 9 N 9.081495 11.159260 7.616897 0.000000 10 C 1.321597 1.358164 5.708851 9.847169 0.000000 11 C 2.203400 1.322039 5.621476 11.238793 2.086609 12 C 2.430482 3.595003 3.343615 9.958945 3.466749 13 C 3.268458 4.342350 2.936243 9.932593 4.233658 14 C 4.599275 5.839087 2.466980 10.019225 5.691016 15 C 5.704416 6.833293 3.156342 10.327309 6.707202 16 C 4.710357 6.397646 1.304286 8.879957 5.967917 17 C 5.995938 8.001179 2.305011 7.760186 7.316405 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152005 10.289278 6.471223 1.163349 9.004583 20 C 5.574101 7.803868 2.454857 5.389471 6.796532 21 C 6.461067 8.718070 3.724407 4.831536 7.646995 22 C 7.173930 9.428377 4.867728 3.509041 8.249341 23 C 7.105593 9.309180 5.075066 2.592284 8.079780 24 C 6.307132 8.456227 4.238824 3.509310 7.275640 25 C 5.491007 7.664854 2.858263 4.832212 6.593780 26 C 3.957315 4.230378 4.394375 11.253223 4.541354 27 C 4.286089 4.257659 5.157090 11.402460 4.592486 28 C 5.350236 4.781226 6.512013 12.711427 5.402525 29 C 6.050884 5.254151 7.185998 13.809728 6.094638 30 C 5.823031 5.227649 6.663083 13.695348 6.055397 31 C 4.846139 4.735501 5.331357 12.482890 5.329151 32 H 2.100622 2.150663 6.334503 9.547343 1.081666 33 H 3.230931 2.150410 6.103764 12.181698 3.146732 34 H 3.242913 4.991490 1.871943 8.084206 4.357467 35 H 5.084453 6.085211 3.317764 10.924895 6.118983 36 H 6.859853 8.892854 3.349004 7.722091 8.169673 37 H 6.823180 9.041281 4.065996 5.637484 8.038943 38 H 7.994266 10.234685 5.828120 3.490079 9.040848 39 H 6.579764 8.605977 4.881073 3.490956 7.420536 40 H 5.109560 7.161750 2.511450 5.648275 6.179815 41 H 4.072318 4.328930 4.902364 10.586841 4.387592 42 H 6.988039 5.959696 8.262317 14.807607 6.902085 43 H 6.628143 5.917579 7.425747 14.614083 6.839493 44 H 3.262657 3.967568 4.052658 10.891573 4.125047 45 H 2.527290 4.201077 2.745481 9.134496 3.762568 46 H 5.591097 6.853023 2.959144 9.580224 6.575728 47 H 6.617683 7.836875 3.472862 10.541547 7.684963 48 H 6.028987 6.810042 4.157528 11.270968 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953148 2.505732 1.501883 2.481030 17 C 7.162680 4.732620 4.781307 3.914690 4.691851 18 C 6.619402 4.331680 4.226572 3.661959 4.345279 19 C 10.280591 8.883289 8.850662 8.888979 9.228013 20 C 7.320902 5.299317 5.225560 4.916103 5.463684 21 C 8.295161 6.323270 6.462103 6.129650 6.763749 22 C 9.166415 7.399290 7.522798 7.323880 7.871964 23 C 9.169163 7.597753 7.555083 7.514609 7.902882 24 C 8.297759 6.772583 6.532902 6.569573 6.831089 25 C 7.331500 5.582454 5.284267 5.209784 5.523490 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557436 3.558753 2.529378 3.631772 3.688137 28 C 4.185381 4.691568 3.804257 4.784197 4.697697 29 C 4.494177 5.048796 4.347016 5.135730 5.138187 30 C 4.200640 4.366721 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625109 32 H 3.131238 4.454018 5.157546 6.595792 7.552557 33 H 1.080664 2.847614 3.526466 4.801396 5.821326 34 H 4.364523 2.663457 1.921355 2.472200 3.049015 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081041 5.685918 5.840130 4.953269 5.697667 37 H 8.534652 6.468503 6.753648 6.299212 7.052495 38 H 9.997833 8.253948 8.482711 8.257843 8.857758 39 H 8.554465 7.242229 6.880410 7.045090 7.164556 40 H 6.798030 5.117206 4.578761 4.582201 4.735987 41 H 3.863596 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093942 5.431337 6.189490 6.109525 43 H 4.864061 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988336 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942874 3.760027 2.451199 2.424731 25 C 4.148582 3.760433 2.481917 3.717154 1.402991 26 C 3.850544 6.217396 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201886 7.933822 12.641658 9.044853 31 C 4.514003 6.830155 6.574577 11.406432 7.713090 32 H 6.758572 7.926624 7.031022 8.800503 7.105359 33 H 5.676880 7.564073 7.156313 11.192971 8.008634 34 H 2.412662 4.131633 3.108424 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077637 4.648244 2.673116 3.409002 39 H 6.175216 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048573 9.603940 13.824431 10.567568 43 H 6.510079 8.765697 8.639045 13.542102 9.826070 44 H 3.359326 5.080100 4.953208 9.799770 6.063425 45 H 2.559073 3.872497 3.486167 8.044688 4.415592 46 H 2.756284 4.797775 4.168814 8.517937 5.050218 47 H 2.702940 4.532683 4.420993 9.432987 5.596839 48 H 3.435156 5.726849 5.396892 10.189274 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967982 8.999655 8.949208 7.849433 6.649571 27 C 8.626979 9.520587 9.268619 8.057432 6.989175 28 C 10.013276 10.904891 10.627496 9.395523 8.354362 29 C 10.780195 11.772946 11.622260 10.444070 9.319516 30 C 10.267450 11.363561 11.376868 10.291352 9.073678 31 C 8.911882 10.034642 10.110764 9.076609 7.823996 32 H 7.864970 8.296970 8.020540 7.270438 6.782732 33 H 9.012659 9.970486 10.030235 9.139687 8.091031 34 H 5.029849 5.920561 5.767982 4.661213 3.470841 35 H 6.797949 8.064096 8.383660 7.524507 6.151332 36 H 2.940047 4.261537 5.278856 5.290417 4.290525 37 H 1.085434 2.135518 3.390985 3.878741 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567896 7.305649 6.341116 42 H 11.858762 12.839052 12.658864 11.460862 10.359863 43 H 11.003291 12.152282 12.248397 11.207933 9.956689 44 H 7.008982 8.164315 8.484997 7.726786 6.498049 45 H 5.334330 6.431873 6.740049 6.042496 4.861845 46 H 6.414723 7.393655 7.255670 6.089218 4.861894 47 H 6.811128 7.960446 8.092353 7.110075 5.798255 48 H 7.818085 8.910451 8.888914 7.764442 6.488282 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412385 6.187782 6.973121 7.047623 33 H 3.029316 3.508549 3.876009 3.858796 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271813 8.289978 9.586966 10.019019 9.199550 37 H 8.272350 9.073392 10.446774 11.099613 10.461908 38 H 9.975268 10.539624 11.924916 12.764249 12.310569 39 H 8.075313 8.096915 9.379080 10.520109 10.510220 40 H 5.840343 6.067458 7.410490 8.422198 8.265185 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030879 45 H 3.453172 4.465108 5.683952 6.108610 5.413789 46 H 3.330041 3.685505 4.786106 5.491264 5.257753 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283557 3.885970 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985362 4.936091 0.000000 35 H 2.822180 7.099968 4.713905 3.478381 0.000000 36 H 7.829330 8.731698 8.488271 5.171521 5.219350 37 H 9.082453 8.325335 9.186779 5.558725 6.815425 38 H 10.966861 9.045842 10.806695 6.942818 8.936760 39 H 9.374335 7.323580 9.420957 4.961564 8.060680 40 H 7.073810 6.435492 7.515666 2.703102 5.604248 41 H 3.371247 5.057703 4.093750 3.176216 4.531420 42 H 3.392061 7.730247 4.620850 6.934220 6.071495 43 H 2.137771 7.852082 3.940470 6.552809 4.572805 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260122 7.310132 6.158562 2.615635 3.063795 47 H 4.433353 8.529832 6.745895 3.862465 2.517340 48 H 3.079648 7.765020 5.621518 3.717307 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324862 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757342 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732023 9.991629 7.243316 5.377534 42 H 11.087153 12.184136 13.834838 11.494670 9.442921 43 H 9.714898 11.114547 13.068586 11.478575 9.188278 44 H 5.966012 7.011567 8.965271 8.253416 6.074702 45 H 4.771258 5.428246 7.243922 6.627392 4.575212 46 H 5.814013 6.860878 8.424754 6.308672 3.967755 47 H 5.432709 7.011871 8.900499 7.515359 5.117002 48 H 6.732087 8.111647 9.907444 8.018061 5.634617 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523853 6.455181 6.092785 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911436 4.844900 48 H 3.563079 5.188444 4.586217 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677990524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133927453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1278 220. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000367 -0.000002988 -0.000001831 2 9 -0.000000454 -0.000001596 -0.000000938 3 9 0.000002192 0.000002603 0.000001247 4 8 0.000000690 0.000000718 0.000000373 5 7 -0.000002073 0.000000759 0.000000950 6 7 -0.000002302 0.000001504 0.000001216 7 7 -0.000002660 0.000002267 0.000001885 8 7 0.000000320 -0.000000840 -0.000000655 9 7 0.000000106 0.000001974 0.000001209 10 6 -0.000002733 0.000002215 0.000001997 11 6 -0.000002525 0.000000885 0.000001146 12 6 -0.000001336 -0.000000316 -0.000000013 13 6 0.000000000 -0.000000094 -0.000000162 14 6 0.000000812 -0.000001232 -0.000001011 15 6 0.000002263 -0.000001129 -0.000001133 16 6 0.000000593 -0.000001784 -0.000000980 17 6 -0.000000331 -0.000002554 -0.000001585 18 6 0.000000101 -0.000001388 -0.000000955 19 6 0.000000118 0.000001403 0.000000897 20 6 0.000000013 -0.000000664 -0.000000512 21 6 -0.000000698 -0.000001079 -0.000000576 22 6 -0.000000684 -0.000000395 -0.000000127 23 6 0.000000107 0.000000679 0.000000406 24 6 0.000000779 0.000001117 0.000000566 25 6 0.000000739 0.000000445 0.000000137 26 6 0.000000512 0.000000147 0.000000018 27 6 0.000001171 0.000001238 0.000000635 28 6 0.000001351 0.000001624 0.000000798 29 6 0.000001166 0.000000860 0.000000305 30 6 0.000000445 -0.000000229 -0.000000162 31 6 0.000000124 -0.000000522 -0.000000365 32 1 -0.000002974 0.000003070 0.000002491 33 1 -0.000002296 0.000000746 0.000000818 34 1 0.000000576 0.000000432 0.000000203 35 1 0.000000340 -0.000001972 -0.000001326 36 1 -0.000000732 -0.000003137 -0.000001872 37 1 -0.000001305 -0.000001917 -0.000000948 38 1 -0.000001243 -0.000000703 -0.000000207 39 1 0.000001384 0.000001947 0.000000982 40 1 0.000001350 0.000000713 0.000000234 41 1 0.000001455 0.000001845 0.000000906 42 1 0.000001360 0.000001146 0.000000486 43 1 0.000000152 -0.000000812 -0.000000546 44 1 -0.000001849 -0.000001018 -0.000000313 45 1 -0.000001698 -0.000000639 -0.000000130 46 1 0.000002718 -0.000000427 -0.000000755 47 1 0.000002727 -0.000001935 -0.000001719 48 1 0.000002598 -0.000000965 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000040 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= -4.46D-11 DEPred=-1.72D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00283 0.00323 0.00453 0.00733 Eigenvalues --- 0.00869 0.00963 0.01508 0.01589 0.01655 Eigenvalues --- 0.01813 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02155 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02281 0.02293 0.02458 Eigenvalues --- 0.02486 0.02539 0.03150 0.03422 0.04680 Eigenvalues --- 0.04807 0.04900 0.05263 0.05505 0.05562 Eigenvalues --- 0.05636 0.06043 0.06306 0.06745 0.07257 Eigenvalues --- 0.07329 0.08462 0.08509 0.09362 0.12705 Eigenvalues --- 0.15277 0.15686 0.15774 0.15928 0.15985 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16029 0.16094 0.16185 0.16997 0.18531 Eigenvalues --- 0.19276 0.20715 0.21295 0.22013 0.22132 Eigenvalues --- 0.22668 0.22962 0.23453 0.23707 0.23976 Eigenvalues --- 0.24333 0.24740 0.24936 0.24978 0.25035 Eigenvalues --- 0.25188 0.25509 0.25815 0.26022 0.27194 Eigenvalues --- 0.27877 0.28873 0.29656 0.30153 0.30540 Eigenvalues --- 0.31879 0.33497 0.34386 0.34456 0.34574 Eigenvalues --- 0.34605 0.34790 0.34905 0.34970 0.35296 Eigenvalues --- 0.35362 0.35390 0.35418 0.35430 0.35464 Eigenvalues --- 0.35666 0.35913 0.36021 0.36577 0.37136 Eigenvalues --- 0.40998 0.41439 0.42176 0.42306 0.42840 Eigenvalues --- 0.43091 0.43804 0.45378 0.46210 0.46509 Eigenvalues --- 0.46763 0.46968 0.47236 0.47434 0.47748 Eigenvalues --- 0.47982 0.48384 0.49507 0.51360 0.52319 Eigenvalues --- 0.52724 0.54163 0.54864 0.56272 0.59476 Eigenvalues --- 0.64074 0.67573 1.25912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.30720017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28846725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000026 0.000004 NO Predicted change in Energy=-1.310083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796725 2.824221 3 9 0 2.463623 9.476462 0.054183 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083071 11.159938 5.095576 6 7 0 2.108600 10.875452 5.924764 7 7 0 2.701078 12.489782 4.454108 8 7 0 -0.529424 7.361505 6.476580 9 7 0 3.815007 4.264366 11.912644 10 6 0 3.051120 11.699768 5.501942 11 6 0 1.454293 12.114810 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387660 8.321993 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089860 6.417336 10.052410 22 6 0 0.857271 5.852909 10.892010 23 6 0 2.034555 5.316117 10.349397 24 6 0 2.251894 5.351147 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203581 9.323560 2.033316 28 6 0 1.350475 9.800567 0.738702 29 6 0 0.394058 10.599758 0.128395 30 6 0 -0.749457 10.926332 0.851612 31 6 0 -0.894099 10.448239 2.145015 32 1 0 4.024324 11.735870 5.972656 33 1 0 0.793146 12.501546 3.462181 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985699 6.851876 10.484630 38 1 0 0.697481 5.832463 11.965092 39 1 0 3.163884 4.934792 8.549112 40 1 0 1.454614 5.937150 7.061527 41 1 0 1.972561 8.706197 2.480954 42 1 0 0.543251 10.955751 -0.885255 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974891 11.057115 4.874055 45 1 0 -0.276503 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858136 5.491416 2.827819 0.000000 6 N 5.917868 5.159319 6.045406 3.047660 1.349146 7 N 7.604111 5.268641 5.338147 4.416480 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351483 9 N 9.344855 12.619547 13.023643 8.918792 10.073967 10 C 7.198370 5.800434 5.913233 3.990467 2.080810 11 C 6.559029 3.966095 5.036992 3.753262 1.344743 12 C 4.052476 3.005788 5.794375 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900304 2.441653 3.831605 15 C 3.744802 3.803001 5.648878 2.946808 5.025137 16 C 1.735294 4.200164 7.172786 2.922469 4.250479 17 C 1.714943 6.302276 9.520392 4.940309 5.874668 18 C 2.541743 6.310381 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885957 9.077216 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996174 6.959759 22 C 6.075079 9.888222 11.539887 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915693 24 C 6.290315 9.249863 9.821352 5.529436 7.076561 25 C 4.973016 7.936097 8.907128 4.400256 6.065385 26 C 5.254805 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602490 4.082157 1.346369 4.033695 4.571842 29 C 7.848438 3.620342 2.355929 4.946534 5.045931 30 C 6.926562 2.346919 3.614125 4.796943 4.628602 31 C 5.593916 1.355657 4.073110 3.684525 3.622365 32 H 7.993130 6.874639 6.524495 4.708021 3.122810 33 H 6.729304 3.345989 4.853460 4.245945 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236511 35 H 2.858949 2.265105 6.244394 3.361204 4.105494 36 H 2.451055 7.214418 10.600125 6.001665 6.793053 37 H 4.426902 8.677666 11.295154 6.499884 7.202855 38 H 6.776670 10.749588 12.580451 7.893377 8.701777 39 H 7.115667 9.692838 9.658206 5.725025 7.416815 40 H 4.911203 7.321488 7.915030 3.567311 5.592900 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008614 43 H 7.368476 2.559788 4.514127 5.766984 5.365398 44 H 4.108792 2.313044 6.128051 3.364909 2.072403 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538229 2.604045 5.144139 47 H 3.518542 4.379330 6.626874 3.933249 5.938434 48 H 4.646057 3.475220 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389504 0.000000 9 N 9.081465 11.159215 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847123 0.000000 11 C 2.203400 1.322040 5.621463 11.238762 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268464 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707202 16 C 4.710348 6.397641 1.304286 8.879957 5.967908 17 C 5.995932 8.001184 2.305011 7.760187 7.316400 18 C 5.206640 7.320435 1.376170 6.856126 6.510828 19 C 8.151976 10.289236 6.471224 1.163349 9.004539 20 C 5.574082 7.803847 2.454857 5.389472 6.796507 21 C 6.461075 8.718080 3.724410 4.831536 7.646999 22 C 7.173932 9.428377 4.867731 3.509041 8.249337 23 C 7.105566 9.309143 5.075067 2.592284 8.079741 24 C 6.307076 8.456157 4.238822 3.509310 7.275568 25 C 5.490952 7.664789 2.858260 4.832212 6.593712 26 C 3.957332 4.230383 4.394375 11.253223 4.541369 27 C 4.286116 4.257662 5.157089 11.402461 4.592508 28 C 5.350268 4.781239 6.512011 12.711429 5.402557 29 C 6.050913 5.254172 7.185997 13.809729 6.094671 30 C 5.823053 5.227671 6.663083 13.695348 6.055424 31 C 4.846155 4.735516 5.331357 12.482890 5.329169 32 H 2.100622 2.150663 6.334480 9.547285 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242906 4.991466 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118984 36 H 6.859849 8.892863 3.349004 7.722094 8.169671 37 H 6.823213 9.041322 4.066002 5.637483 8.038977 38 H 7.994283 10.234705 5.828124 3.490079 9.040862 39 H 6.579687 8.605877 4.881070 3.490957 7.420435 40 H 5.109477 7.161654 2.511445 5.648274 6.179717 41 H 4.072346 4.328924 4.902362 10.586843 4.387611 42 H 6.988070 5.959721 8.262316 14.807608 6.902121 43 H 6.628162 5.917605 7.425747 14.614083 6.839519 44 H 3.262654 3.967574 4.052662 10.891571 4.125047 45 H 2.527283 4.201077 2.745477 9.134494 3.762564 46 H 5.591100 6.853009 2.959150 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028997 6.810041 4.157533 11.270979 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741738 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280563 8.883285 8.850662 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323293 6.462117 6.129655 6.763748 22 C 9.166424 7.399308 7.522809 7.323884 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297705 6.772561 6.532890 6.569572 6.831101 25 C 7.331448 5.582431 5.284254 5.209782 5.523502 26 C 3.187092 2.502824 1.520208 2.534755 3.001397 27 C 3.557427 3.558756 2.529379 3.631769 3.688131 28 C 4.185378 4.691572 3.804258 4.784194 4.697689 29 C 4.494183 5.048799 4.347016 5.135727 5.138181 30 C 4.200651 4.366723 3.844402 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526453 4.801394 5.821315 34 H 4.364501 2.663455 1.921354 2.472200 3.049019 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953268 5.697660 37 H 8.534699 6.468544 6.753673 6.299220 7.052491 38 H 9.997859 8.253976 8.482729 8.257849 8.857756 39 H 8.554385 7.242193 6.880389 7.045086 7.164572 40 H 6.797950 5.117163 4.578733 4.582197 4.736005 41 H 3.863580 3.802575 2.722950 3.875163 3.838179 42 H 5.318192 6.093944 5.431337 6.189487 6.109518 43 H 4.864077 5.049451 4.694523 5.099556 5.379664 44 H 2.727922 1.090509 2.193504 2.811187 4.225848 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988321 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705110 27 C 4.868780 7.214311 6.515926 10.419086 7.308475 28 C 6.129098 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758560 7.926613 7.031000 8.800448 7.105327 33 H 5.676883 7.564093 7.156316 11.192947 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409003 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765702 8.639047 13.542102 9.826072 44 H 3.359335 5.080119 4.953219 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702937 4.532672 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649558 27 C 8.626993 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780209 11.772958 11.622261 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110765 9.076598 7.823985 32 H 7.864967 8.296957 8.020490 7.270354 6.782656 33 H 9.012682 9.970499 10.030216 9.139639 8.090985 34 H 5.029861 5.920572 5.767983 4.661202 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567898 7.305636 6.341102 42 H 11.858776 12.839064 12.658865 11.460851 10.359851 43 H 11.003304 12.152293 12.248397 11.207922 9.956678 44 H 7.009008 8.164335 8.484998 7.726768 6.498032 45 H 5.334355 6.431892 6.740049 6.042475 4.861822 46 H 6.414723 7.393658 7.255680 6.089234 4.861910 47 H 6.811118 7.960440 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412415 6.187823 6.973161 7.047654 33 H 3.029298 3.508519 3.875982 3.858782 3.417015 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271817 8.289979 9.586968 10.019021 9.199554 37 H 8.272374 9.073416 10.446799 11.099637 10.461933 38 H 9.975286 10.539643 11.924936 12.764269 12.310588 39 H 8.075292 8.096892 9.379058 10.520087 10.510199 40 H 5.840317 6.067429 7.410462 8.422173 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330037 3.685496 4.786095 5.491255 5.257747 47 H 4.009213 4.748959 5.679621 6.002480 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985346 4.936067 0.000000 35 H 2.822181 7.099968 4.713913 3.478380 0.000000 36 H 7.829335 8.731689 8.488296 5.171524 5.219349 37 H 9.082477 8.325361 9.186831 5.558747 6.815432 38 H 10.966879 9.045849 10.806726 6.942834 8.936765 39 H 9.374315 7.323466 9.420883 4.961544 8.060675 40 H 7.073787 6.435388 7.515593 2.703068 5.604242 41 H 3.371247 5.057730 4.093715 3.176216 4.531418 42 H 3.392061 7.730292 4.620837 6.934219 6.071494 43 H 2.137771 7.852113 3.940478 6.552809 4.572806 44 H 2.797306 5.163312 2.684348 3.641834 2.564982 45 H 4.096395 4.613529 3.793068 2.552805 3.055600 46 H 4.260119 7.310130 6.158542 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079646 7.765030 5.621505 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732047 9.991649 7.243292 5.377503 42 H 11.087154 12.184161 13.834858 11.494649 9.442896 43 H 9.714902 11.114570 13.068603 11.478555 9.188257 44 H 5.966034 7.011612 8.965301 8.253384 6.074667 45 H 4.771272 5.428290 7.243952 6.627358 4.575169 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432694 7.011853 8.900488 7.515383 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916980 6.925730 6.014432 4.911442 4.844896 48 H 3.563074 5.188436 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677909535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133846638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2821 1737. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3085 755. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000154 -0.000003043 -0.000001909 2 9 -0.000000435 -0.000001610 -0.000000969 3 9 0.000002182 0.000002629 0.000001244 4 8 0.000000618 0.000000789 0.000000182 5 7 -0.000002036 0.000000926 0.000000619 6 7 -0.000002032 0.000001392 0.000001386 7 7 -0.000002979 0.000002148 0.000001713 8 7 0.000000282 -0.000000859 -0.000000630 9 7 0.000000076 0.000001994 0.000001182 10 6 -0.000002731 0.000002167 0.000002139 11 6 -0.000002429 0.000001182 0.000001265 12 6 -0.000001505 -0.000000570 -0.000000039 13 6 0.000000254 -0.000000073 -0.000000189 14 6 0.000000725 -0.000001367 -0.000000882 15 6 0.000002331 -0.000001041 -0.000001039 16 6 0.000000346 -0.000001646 -0.000001202 17 6 -0.000000424 -0.000002502 -0.000001613 18 6 0.000000081 -0.000001438 -0.000000814 19 6 0.000000211 0.000001340 0.000000952 20 6 0.000000036 -0.000000682 -0.000000336 21 6 -0.000000700 -0.000001027 -0.000000680 22 6 -0.000000517 -0.000000444 -0.000000163 23 6 -0.000000098 0.000000775 0.000000466 24 6 0.000000770 0.000001092 0.000000522 25 6 0.000000760 0.000000377 0.000000151 26 6 0.000000474 0.000000193 0.000000071 27 6 0.000001264 0.000001263 0.000000527 28 6 0.000001328 0.000001570 0.000000919 29 6 0.000001168 0.000000885 0.000000280 30 6 0.000000520 -0.000000227 -0.000000256 31 6 0.000000012 -0.000000524 -0.000000266 32 1 -0.000002972 0.000003083 0.000002471 33 1 -0.000002248 0.000000682 0.000000919 34 1 0.000000583 0.000000358 0.000000340 35 1 0.000000336 -0.000001965 -0.000001337 36 1 -0.000000639 -0.000003166 -0.000001848 37 1 -0.000001305 -0.000001863 -0.000000968 38 1 -0.000001222 -0.000000682 -0.000000223 39 1 0.000001370 0.000001915 0.000001000 40 1 0.000001315 0.000000707 0.000000186 41 1 0.000001441 0.000001849 0.000000910 42 1 0.000001353 0.000001145 0.000000504 43 1 0.000000139 -0.000000812 -0.000000548 44 1 -0.000001840 -0.000000999 -0.000000401 45 1 -0.000001708 -0.000000560 -0.000000034 46 1 0.000002697 -0.000000434 -0.000000774 47 1 0.000002708 -0.000001967 -0.000001738 48 1 0.000002598 -0.000000962 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 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= -2.36D-11 DEPred=-1.31D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00296 0.00337 0.00477 0.00666 Eigenvalues --- 0.00876 0.00966 0.01518 0.01590 0.01655 Eigenvalues --- 0.01813 0.01901 0.02044 0.02064 0.02124 Eigenvalues --- 0.02137 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02234 Eigenvalues --- 0.02239 0.02241 0.02282 0.02295 0.02458 Eigenvalues --- 0.02489 0.02556 0.03149 0.03421 0.04683 Eigenvalues --- 0.04811 0.04903 0.05262 0.05498 0.05556 Eigenvalues --- 0.05637 0.06041 0.06318 0.06724 0.07253 Eigenvalues --- 0.07289 0.08480 0.08495 0.09368 0.12677 Eigenvalues --- 0.15109 0.15710 0.15759 0.15920 0.15986 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16028 0.16100 0.16166 0.16911 0.18503 Eigenvalues --- 0.19234 0.20739 0.21311 0.22013 0.22178 Eigenvalues --- 0.22723 0.22964 0.23437 0.23717 0.23964 Eigenvalues --- 0.24348 0.24735 0.24935 0.24976 0.25038 Eigenvalues --- 0.25190 0.25517 0.25822 0.26029 0.27246 Eigenvalues --- 0.27844 0.28886 0.29656 0.30166 0.30509 Eigenvalues --- 0.31889 0.33522 0.34389 0.34456 0.34572 Eigenvalues --- 0.34606 0.34793 0.34899 0.34968 0.35297 Eigenvalues --- 0.35361 0.35390 0.35422 0.35430 0.35463 Eigenvalues --- 0.35665 0.35913 0.36013 0.36585 0.37121 Eigenvalues --- 0.41026 0.41460 0.42135 0.42307 0.42865 Eigenvalues --- 0.43055 0.43763 0.45378 0.46259 0.46482 Eigenvalues --- 0.46758 0.46970 0.47224 0.47420 0.47750 Eigenvalues --- 0.48037 0.48309 0.49532 0.51237 0.52284 Eigenvalues --- 0.52756 0.54185 0.54961 0.56298 0.59520 Eigenvalues --- 0.63913 0.67499 1.25915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.80484897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37688800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 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-0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-9.102240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984253 6.706262 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463639 9.476476 0.054195 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083063 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924744 7 7 0 2.701051 12.489809 4.454099 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815000 4.264348 11.912641 10 6 0 3.051113 11.699785 5.501920 11 6 0 1.454266 12.114830 4.224518 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321987 4.372563 15 6 0 -1.376606 7.099723 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201417 7.296703 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736559 11.211093 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089847 6.417360 10.052414 22 6 0 0.857282 5.852929 10.892012 23 6 0 2.034550 5.316107 10.349396 24 6 0 2.251877 5.351111 8.964617 25 6 0 1.295170 5.914850 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394068 10.599762 0.128401 30 6 0 -0.749451 10.926330 0.851614 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024323 11.735890 5.972622 33 1 0 0.793106 12.501570 3.462197 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956698 4.125365 36 1 0 -2.739547 7.104389 8.979593 37 1 0 -0.985674 6.851923 10.484635 38 1 0 0.697503 5.832503 11.965097 39 1 0 3.163855 4.934732 8.549106 40 1 0 1.454588 5.937099 7.061522 41 1 0 1.972571 8.706204 2.480962 42 1 0 0.543263 10.955758 -0.885248 43 1 0 -1.529948 11.547876 0.425554 44 1 0 -0.974898 11.057106 4.874058 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498330 6.482900 3.651045 47 1 0 -2.273691 6.494700 3.601346 48 1 0 -1.346457 7.412720 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414204 3.858131 5.491405 2.827826 0.000000 6 N 5.917872 5.159314 6.045373 3.047656 1.349146 7 N 7.604104 5.268627 5.338136 4.416497 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351492 9 N 9.344855 12.619549 13.023640 8.918791 10.073984 10 C 7.198371 5.800423 5.913200 3.990472 2.080810 11 C 6.559016 3.966083 5.036997 3.753282 1.344743 12 C 4.052466 3.005790 5.794371 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744807 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520393 4.940307 5.874665 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184123 11.505262 12.134596 7.885956 9.077232 20 C 3.979970 7.583785 9.424359 4.683585 5.987957 21 C 4.700469 8.667723 10.763032 5.996163 6.959749 22 C 6.075080 9.888216 11.539877 6.874580 7.862195 23 C 6.759610 10.151810 11.112333 6.676527 7.915707 24 C 6.290313 9.249871 9.821360 5.529445 7.076594 25 C 4.973014 7.936104 8.907137 4.400267 6.065418 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993136 6.874628 6.524451 4.708024 3.122810 33 H 6.729284 3.345976 4.853489 4.245970 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236522 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600126 6.001663 6.793048 37 H 4.426903 8.677650 11.295137 6.499867 7.202827 38 H 6.776671 10.749577 12.580436 7.893364 8.701762 39 H 7.115665 9.692851 9.658222 5.725041 7.416863 40 H 4.911200 7.321502 7.915050 3.567336 5.592951 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108775 2.313046 6.128050 3.364909 2.072402 45 H 3.472704 3.844659 6.735634 2.717750 2.046475 46 H 4.221850 4.646619 5.538239 2.604044 5.144142 47 H 3.518552 4.379327 6.626883 3.933248 5.938435 48 H 4.646063 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081490 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847162 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466748 13 C 3.268459 4.342348 2.936243 9.932593 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833291 3.156343 10.327312 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995941 8.001184 2.305011 7.760186 7.316408 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152001 10.289272 6.471223 1.163349 9.004577 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461074 8.718077 3.724408 4.831536 7.647002 22 C 7.173936 9.428382 4.867729 3.509041 8.249347 23 C 7.105589 9.309175 5.075066 2.592284 8.079775 24 C 6.307119 8.456213 4.238823 3.509310 7.275625 25 C 5.490994 7.664840 2.858262 4.832212 6.593766 26 C 3.957316 4.230378 4.394375 11.253222 4.541355 27 C 4.286091 4.257658 5.157090 11.402459 4.592487 28 C 5.350239 4.781226 6.512012 12.711427 5.402527 29 C 6.050887 5.254151 7.185998 13.809727 6.094641 30 C 5.823033 5.227650 6.663083 13.695347 6.055399 31 C 4.846140 4.735501 5.331358 12.482890 5.329152 32 H 2.100622 2.150663 6.334500 9.547334 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242912 4.991487 1.871943 8.084206 4.357464 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859857 8.892859 3.349003 7.722092 8.169677 37 H 6.823195 9.041297 4.065998 5.637484 8.038959 38 H 7.994276 10.234696 5.828121 3.490079 9.040859 39 H 6.579744 8.605954 4.881072 3.490956 7.420512 40 H 5.109538 7.161727 2.511448 5.648274 6.179790 41 H 4.072320 4.328928 4.902364 10.586841 4.387592 42 H 6.988042 5.959697 8.262317 14.807607 6.902087 43 H 6.628144 5.917581 7.425747 14.614083 6.839495 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591097 6.853020 2.959146 9.580228 6.575726 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028988 6.810041 4.157530 11.270971 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162684 4.732624 4.781309 3.914690 4.691849 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280587 8.883288 8.850661 8.888980 9.228015 20 C 7.320901 5.299318 5.225561 4.916103 5.463685 21 C 8.295168 6.323277 6.462107 6.129651 6.763748 22 C 9.166421 7.399296 7.522801 7.323881 7.871964 23 C 9.169160 7.597753 7.555083 7.514610 7.902884 24 C 8.297748 6.772577 6.532899 6.569573 6.831092 25 C 7.331489 5.582447 5.284264 5.209783 5.523493 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366722 3.844402 4.425719 4.666269 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081047 5.685923 5.840132 4.953269 5.697665 37 H 8.534668 6.468515 6.753655 6.299214 7.052494 38 H 9.997844 8.253957 8.482717 8.257845 8.857757 39 H 8.554447 7.242219 6.880404 7.045089 7.164561 40 H 6.798011 5.117194 4.578753 4.582200 4.735992 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093942 5.431337 6.189490 6.109523 43 H 4.864062 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926627 7.031021 8.800495 7.105357 33 H 5.676881 7.564079 7.156315 11.192968 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048574 9.603941 13.824431 10.567569 43 H 6.510080 8.765699 8.639046 13.542102 9.826071 44 H 3.359328 5.080105 4.953211 9.799769 6.063427 45 H 2.559074 3.872502 3.486169 8.044687 4.415594 46 H 2.756284 4.797774 4.168814 8.517941 5.050220 47 H 2.702939 4.532680 4.420993 9.432990 5.596839 48 H 3.435156 5.726847 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849430 6.649567 27 C 8.626983 9.520590 9.268619 8.057428 6.989171 28 C 10.013280 10.904894 10.627496 9.395519 8.354358 29 C 10.780199 11.772949 11.622260 10.444066 9.319513 30 C 10.267453 11.363564 11.376868 10.291349 9.073674 31 C 8.911886 10.034646 10.110764 9.076606 7.823993 32 H 7.864977 8.296975 8.020534 7.270420 6.782716 33 H 9.012667 9.970491 10.030232 9.139677 8.091021 34 H 5.029852 5.920564 5.767982 4.661209 3.470836 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305644 6.341112 42 H 11.858766 12.839056 12.658864 11.460859 10.359860 43 H 11.003295 12.152285 12.248397 11.207930 9.956686 44 H 7.008989 8.164320 8.484997 7.726780 6.498044 45 H 5.334337 6.431879 6.740049 6.042490 4.861839 46 H 6.414723 7.393656 7.255673 6.089223 4.861899 47 H 6.811125 7.960445 8.092354 7.110080 5.798260 48 H 7.818085 8.910452 8.888917 7.764446 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187785 6.973123 7.047625 33 H 3.029314 3.508546 3.876007 3.858795 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289978 9.586967 10.019021 9.199552 37 H 8.272357 9.073399 10.446781 11.099620 10.461916 38 H 9.975273 10.539629 11.924921 12.764255 12.310575 39 H 8.075307 8.096908 9.379073 10.520102 10.510213 40 H 5.840336 6.067449 7.410482 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731702 8.488277 5.171522 5.219350 37 H 9.082460 8.325351 9.186794 5.558732 6.815427 38 H 10.966866 9.045854 10.806706 6.942823 8.936761 39 H 9.374329 7.323553 9.420941 4.961557 8.060679 40 H 7.073803 6.435466 7.515649 2.703091 5.604246 41 H 3.371247 5.057704 4.093747 3.176216 4.531420 42 H 3.392062 7.730250 4.620848 6.934220 6.071495 43 H 2.137771 7.852085 3.940471 6.552809 4.572806 44 H 2.797307 5.163313 2.684336 3.641834 2.564978 45 H 4.096397 4.613535 3.793063 2.552806 3.055606 46 H 4.260121 7.310131 6.158559 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862466 2.517341 48 H 3.079646 7.765020 5.621516 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991635 7.243309 5.377525 42 H 11.087154 12.184144 13.834844 11.494664 9.442913 43 H 9.714900 11.114554 13.068591 11.478569 9.188272 44 H 5.966019 7.011580 8.965280 8.253406 6.074691 45 H 4.771263 5.428259 7.243931 6.627382 4.575200 46 H 5.814011 6.860877 8.424755 6.308678 3.967762 47 H 5.432704 7.011866 8.900496 7.515366 5.117011 48 H 6.732085 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677776906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133713856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1434 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000263 -0.000003010 -0.000001851 2 9 -0.000000499 -0.000001592 -0.000000912 3 9 0.000002127 0.000002621 0.000001288 4 8 0.000000661 0.000000719 0.000000405 5 7 -0.000002132 0.000000593 0.000000947 6 7 -0.000002305 0.000001493 0.000001236 7 7 -0.000002657 0.000002189 0.000001985 8 7 0.000000436 -0.000000862 -0.000000697 9 7 0.000000115 0.000001971 0.000001220 10 6 -0.000002719 0.000002346 0.000001879 11 6 -0.000002375 0.000001030 0.000001137 12 6 -0.000001378 -0.000000296 0.000000029 13 6 0.000000060 -0.000000153 -0.000000119 14 6 0.000000784 -0.000001251 -0.000000988 15 6 0.000002272 -0.000001159 -0.000001158 16 6 0.000000445 -0.000001678 -0.000001041 17 6 -0.000000387 -0.000002549 -0.000001551 18 6 0.000000023 -0.000001381 -0.000000918 19 6 0.000000096 0.000001409 0.000000873 20 6 0.000000028 -0.000000680 -0.000000471 21 6 -0.000000710 -0.000001076 -0.000000513 22 6 -0.000000709 -0.000000381 -0.000000124 23 6 0.000000142 0.000000663 0.000000418 24 6 0.000000801 0.000001102 0.000000573 25 6 0.000000780 0.000000426 0.000000106 26 6 0.000000502 0.000000171 0.000000011 27 6 0.000001157 0.000001250 0.000000620 28 6 0.000001461 0.000001600 0.000000726 29 6 0.000001120 0.000000861 0.000000347 30 6 0.000000438 -0.000000222 -0.000000186 31 6 0.000000180 -0.000000529 -0.000000394 32 1 -0.000003022 0.000003051 0.000002479 33 1 -0.000002331 0.000000725 0.000000797 34 1 0.000000561 0.000000468 0.000000170 35 1 0.000000353 -0.000001980 -0.000001325 36 1 -0.000000719 -0.000003138 -0.000001886 37 1 -0.000001295 -0.000001905 -0.000000963 38 1 -0.000001242 -0.000000694 -0.000000207 39 1 0.000001380 0.000001942 0.000000976 40 1 0.000001339 0.000000711 0.000000220 41 1 0.000001460 0.000001843 0.000000913 42 1 0.000001368 0.000001145 0.000000480 43 1 0.000000159 -0.000000813 -0.000000544 44 1 -0.000001841 -0.000001020 -0.000000308 45 1 -0.000001706 -0.000000646 -0.000000122 46 1 0.000002716 -0.000000429 -0.000000757 47 1 0.000002732 -0.000001924 -0.000001717 48 1 0.000002597 -0.000000962 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000028 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= 3.46D-11 DEPred=-9.10D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00284 0.00323 0.00452 0.00732 Eigenvalues --- 0.00870 0.00963 0.01509 0.01588 0.01655 Eigenvalues --- 0.01813 0.01900 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02281 0.02293 0.02459 Eigenvalues --- 0.02487 0.02541 0.03153 0.03423 0.04680 Eigenvalues --- 0.04811 0.04894 0.05266 0.05510 0.05562 Eigenvalues --- 0.05637 0.06048 0.06302 0.06743 0.07264 Eigenvalues --- 0.07330 0.08468 0.08503 0.09368 0.12702 Eigenvalues --- 0.15264 0.15712 0.15773 0.15927 0.15986 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16030 0.16097 0.16179 0.16979 0.18525 Eigenvalues --- 0.19290 0.20745 0.21333 0.22016 0.22151 Eigenvalues --- 0.22681 0.22963 0.23457 0.23701 0.23976 Eigenvalues --- 0.24343 0.24739 0.24935 0.24978 0.25039 Eigenvalues --- 0.25200 0.25513 0.25817 0.26028 0.27262 Eigenvalues --- 0.27896 0.28900 0.29666 0.30170 0.30539 Eigenvalues --- 0.31916 0.33515 0.34389 0.34456 0.34579 Eigenvalues --- 0.34605 0.34795 0.34908 0.34970 0.35297 Eigenvalues --- 0.35362 0.35390 0.35423 0.35430 0.35464 Eigenvalues --- 0.35666 0.35913 0.36032 0.36586 0.37123 Eigenvalues --- 0.40998 0.41445 0.42200 0.42308 0.42862 Eigenvalues --- 0.43048 0.43816 0.45378 0.46260 0.46508 Eigenvalues --- 0.46770 0.46976 0.47233 0.47432 0.47760 Eigenvalues --- 0.48016 0.48375 0.49515 0.51420 0.52336 Eigenvalues --- 0.52732 0.54180 0.54873 0.56295 0.59475 Eigenvalues --- 0.64065 0.67591 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.53903479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26999407D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 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 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.833704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463624 9.476463 0.054184 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108600 10.875452 5.924763 7 7 0 2.701078 12.489782 4.454107 8 7 0 -0.529424 7.361505 6.476580 9 7 0 3.815007 4.264366 11.912644 10 6 0 3.051121 11.699767 5.501941 11 6 0 1.454293 12.114811 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387661 8.321993 4.372563 15 6 0 -1.376614 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201421 7.296695 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089860 6.417336 10.052410 22 6 0 0.857271 5.852909 10.892010 23 6 0 2.034555 5.316118 10.349397 24 6 0 2.251894 5.351148 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800567 0.738702 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851612 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735870 5.972654 33 1 0 0.793145 12.501548 3.462182 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739553 7.104376 8.979587 37 1 0 -0.985699 6.851875 10.484630 38 1 0 0.697481 5.832463 11.965092 39 1 0 3.163884 4.934792 8.549112 40 1 0 1.454614 5.937150 7.061527 41 1 0 1.972562 8.706197 2.480955 42 1 0 0.543251 10.955751 -0.885255 43 1 0 -1.529953 11.547879 0.425554 44 1 0 -0.974891 11.057116 4.874054 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273699 6.494707 3.601348 48 1 0 -1.346468 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414212 3.858136 5.491416 2.827819 0.000000 6 N 5.917869 5.159319 6.045404 3.047659 1.349146 7 N 7.604112 5.268641 5.338146 4.416481 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351483 9 N 9.344855 12.619547 13.023642 8.918791 10.073967 10 C 7.198371 5.800434 5.913231 3.990467 2.080810 11 C 6.559029 3.966095 5.036993 3.753263 1.344743 12 C 4.052477 3.005788 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648879 2.946808 5.025138 16 C 1.735294 4.200164 7.172786 2.922469 4.250479 17 C 1.714943 6.302276 9.520392 4.940309 5.874669 18 C 2.541743 6.310381 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134597 7.885956 9.077216 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996173 6.959760 22 C 6.075079 9.888222 11.539886 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915693 24 C 6.290315 9.249863 9.821351 5.529435 7.076560 25 C 4.973016 7.936096 8.907128 4.400256 6.065385 26 C 5.254805 2.375982 3.627868 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602491 4.082157 1.346369 4.033695 4.571842 29 C 7.848439 3.620342 2.355929 4.946534 5.045931 30 C 6.926562 2.346919 3.614125 4.796943 4.628601 31 C 5.593917 1.355657 4.073110 3.684525 3.622365 32 H 7.993132 6.874639 6.524492 4.708021 3.122810 33 H 6.729304 3.345990 4.853462 4.245947 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236511 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214419 10.600126 6.001665 6.793054 37 H 4.426902 8.677667 11.295154 6.499884 7.202855 38 H 6.776670 10.749588 12.580451 7.893377 8.701778 39 H 7.115667 9.692838 9.658205 5.725024 7.416814 40 H 4.911203 7.321488 7.915029 3.567311 5.592899 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365398 44 H 4.108793 2.313043 6.128050 3.364909 2.072402 45 H 3.472711 3.844654 6.735639 2.717751 2.046474 46 H 4.221844 4.646619 5.538230 2.604045 5.144139 47 H 3.518541 4.379329 6.626875 3.933249 5.938434 48 H 4.646057 3.475219 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389504 0.000000 9 N 9.081465 11.159215 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847123 0.000000 11 C 2.203400 1.322040 5.621463 11.238762 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397641 1.304286 8.879957 5.967908 17 C 5.995934 8.001185 2.305011 7.760187 7.316401 18 C 5.206640 7.320436 1.376170 6.856126 6.510829 19 C 8.151976 10.289236 6.471224 1.163349 9.004540 20 C 5.574082 7.803848 2.454857 5.389472 6.796507 21 C 6.461076 8.718081 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867731 3.509041 8.249338 23 C 7.105566 9.309144 5.075067 2.592284 8.079741 24 C 6.307076 8.456158 4.238822 3.509310 7.275568 25 C 5.490951 7.664789 2.858260 4.832212 6.593712 26 C 3.957331 4.230383 4.394374 11.253223 4.541368 27 C 4.286115 4.257662 5.157089 11.402460 4.592507 28 C 5.350266 4.781238 6.512011 12.711428 5.402555 29 C 6.050912 5.254171 7.185997 13.809728 6.094669 30 C 5.823052 5.227670 6.663083 13.695347 6.055423 31 C 4.846154 4.735515 5.331357 12.482890 5.329169 32 H 2.100622 2.150663 6.334480 9.547285 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242905 4.991467 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892864 3.349004 7.722094 8.169672 37 H 6.823214 9.041323 4.066002 5.637483 8.038978 38 H 7.994284 10.234705 5.828124 3.490079 9.040863 39 H 6.579686 8.605877 4.881070 3.490957 7.420435 40 H 5.109477 7.161655 2.511445 5.648274 6.179717 41 H 4.072344 4.328924 4.902362 10.586842 4.387609 42 H 6.988069 5.959720 8.262315 14.807607 6.902119 43 H 6.628162 5.917604 7.425747 14.614082 6.839518 44 H 3.262654 3.967573 4.052662 10.891571 4.125047 45 H 2.527284 4.201077 2.745477 9.134494 3.762565 46 H 5.591100 6.853010 2.959151 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028996 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732633 4.781313 3.914690 4.691844 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280563 8.883285 8.850661 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295179 6.323293 6.462117 6.129655 6.763748 22 C 9.166424 7.399308 7.522809 7.323884 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297705 6.772561 6.532890 6.569572 6.831101 25 C 7.331449 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557427 3.558756 2.529379 3.631770 3.688131 28 C 4.185378 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200651 4.366722 3.844401 4.425718 4.666266 31 C 3.552004 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364501 2.663455 1.921355 2.472200 3.049020 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685934 5.840136 4.953269 5.697659 37 H 8.534699 6.468545 6.753673 6.299221 7.052491 38 H 9.997859 8.253976 8.482729 8.257849 8.857756 39 H 8.554385 7.242192 6.880388 7.045086 7.164572 40 H 6.797950 5.117163 4.578733 4.582196 4.736006 41 H 3.863581 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864076 5.049451 4.694523 5.099556 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758561 7.926614 7.031001 8.800449 7.105327 33 H 5.676883 7.564093 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646878 6.839746 42 H 7.644923 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765702 8.639047 13.542101 9.826072 44 H 3.359336 5.080121 4.953220 9.799769 6.063432 45 H 2.559072 3.872510 3.486173 8.044687 4.415596 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702937 4.532671 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849421 6.649558 27 C 8.626992 9.520599 9.268619 8.057419 6.989161 28 C 10.013290 10.904903 10.627497 9.395511 8.354348 29 C 10.780209 11.772957 11.622261 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110764 9.076598 7.823985 32 H 7.864968 8.296958 8.020491 7.270354 6.782656 33 H 9.012682 9.970499 10.030216 9.139639 8.090986 34 H 5.029861 5.920571 5.767982 4.661201 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567897 7.305635 6.341101 42 H 11.858776 12.839064 12.658864 11.460851 10.359851 43 H 11.003304 12.152293 12.248397 11.207922 9.956678 44 H 7.009009 8.164336 8.484998 7.726769 6.498032 45 H 5.334355 6.431893 6.740049 6.042476 4.861823 46 H 6.414723 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412413 6.187820 6.973159 7.047653 33 H 3.029299 3.508521 3.875984 3.858783 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062306 4.101967 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272374 9.073416 10.446799 11.099637 10.461933 38 H 9.975286 10.539643 11.924935 12.764269 12.310588 39 H 8.075291 8.096892 9.379057 10.520087 10.510199 40 H 5.840317 6.067429 7.410462 8.422173 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030876 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330036 3.685497 4.786095 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985346 4.936069 0.000000 35 H 2.822181 7.099968 4.713913 3.478381 0.000000 36 H 7.829335 8.731691 8.488296 5.171524 5.219350 37 H 9.082478 8.325363 9.186831 5.558747 6.815432 38 H 10.966879 9.045851 10.806726 6.942834 8.936765 39 H 9.374314 7.323465 9.420884 4.961543 8.060675 40 H 7.073787 6.435387 7.515593 2.703067 5.604242 41 H 3.371247 5.057728 4.093717 3.176216 4.531418 42 H 3.392061 7.730290 4.620838 6.934220 6.071494 43 H 2.137771 7.852112 3.940479 6.552809 4.572806 44 H 2.797305 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613530 3.793067 2.552805 3.055600 46 H 4.260118 7.310130 6.158543 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079645 7.765029 5.621506 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732047 9.991649 7.243291 5.377502 42 H 11.087155 12.184161 13.834858 11.494648 9.442896 43 H 9.714903 11.114571 13.068603 11.478555 9.188256 44 H 5.966036 7.011614 8.965302 8.253384 6.074667 45 H 4.771273 5.428291 7.243953 6.627358 4.575169 46 H 5.814006 6.860874 8.424755 6.308693 3.967780 47 H 5.432694 7.011853 8.900488 7.515384 5.117032 48 H 6.732080 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014431 4.911441 4.844897 48 H 3.563075 5.188437 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677876070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133813173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000014 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3517 3387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2789 2670. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000149 -0.000003040 -0.000001887 2 9 -0.000000470 -0.000001601 -0.000000959 3 9 0.000002160 0.000002635 0.000001265 4 8 0.000000617 0.000000787 0.000000218 5 7 -0.000002032 0.000000813 0.000000694 6 7 -0.000002107 0.000001378 0.000001380 7 7 -0.000002900 0.000002093 0.000001841 8 7 0.000000370 -0.000000879 -0.000000664 9 7 0.000000131 0.000001962 0.000001233 10 6 -0.000002710 0.000002284 0.000002003 11 6 -0.000002436 0.000001224 0.000001213 12 6 -0.000001481 -0.000000495 -0.000000018 13 6 0.000000222 -0.000000119 -0.000000163 14 6 0.000000743 -0.000001351 -0.000000903 15 6 0.000002312 -0.000001068 -0.000001068 16 6 0.000000312 -0.000001638 -0.000001173 17 6 -0.000000444 -0.000002501 -0.000001611 18 6 0.000000031 -0.000001418 -0.000000813 19 6 -0.000000036 0.000001486 0.000000736 20 6 0.000000043 -0.000000679 -0.000000366 21 6 -0.000000701 -0.000001040 -0.000000584 22 6 -0.000000425 -0.000000486 -0.000000201 23 6 0.000000035 0.000000701 0.000000526 24 6 0.000000763 0.000001075 0.000000688 25 6 0.000000816 0.000000358 0.000000126 26 6 0.000000489 0.000000188 0.000000058 27 6 0.000001247 0.000001262 0.000000535 28 6 0.000001362 0.000001580 0.000000863 29 6 0.000001155 0.000000877 0.000000313 30 6 0.000000510 -0.000000227 -0.000000251 31 6 0.000000055 -0.000000525 -0.000000315 32 1 -0.000002992 0.000003059 0.000002477 33 1 -0.000002280 0.000000692 0.000000895 34 1 0.000000566 0.000000387 0.000000296 35 1 0.000000344 -0.000001971 -0.000001335 36 1 -0.000000650 -0.000003158 -0.000001855 37 1 -0.000001307 -0.000001852 -0.000000974 38 1 -0.000001236 -0.000000660 -0.000000242 39 1 0.000001339 0.000001920 0.000000981 40 1 0.000001304 0.000000700 0.000000181 41 1 0.000001446 0.000001847 0.000000916 42 1 0.000001357 0.000001146 0.000000501 43 1 0.000000142 -0.000000814 -0.000000547 44 1 -0.000001833 -0.000001010 -0.000000372 45 1 -0.000001705 -0.000000575 -0.000000045 46 1 0.000002707 -0.000000435 -0.000000769 47 1 0.000002717 -0.000001954 -0.000001734 48 1 0.000002598 -0.000000960 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000045 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= -1.36D-12 DEPred=-6.83D-12 R= 2.00D-01 Trust test= 2.00D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00297 0.00347 0.00501 0.00652 Eigenvalues --- 0.00878 0.00968 0.01516 0.01592 0.01655 Eigenvalues --- 0.01813 0.01901 0.02045 0.02064 0.02124 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02241 0.02282 0.02297 0.02457 Eigenvalues --- 0.02490 0.02566 0.03153 0.03421 0.04684 Eigenvalues --- 0.04810 0.04912 0.05263 0.05499 0.05556 Eigenvalues --- 0.05637 0.06041 0.06318 0.06723 0.07238 Eigenvalues --- 0.07290 0.08478 0.08492 0.09369 0.12679 Eigenvalues --- 0.15108 0.15691 0.15763 0.15914 0.15986 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16029 0.16096 0.16164 0.16928 0.18504 Eigenvalues --- 0.19201 0.20773 0.21304 0.22011 0.22176 Eigenvalues --- 0.22729 0.22967 0.23439 0.23715 0.23964 Eigenvalues --- 0.24356 0.24735 0.24937 0.24977 0.25040 Eigenvalues --- 0.25192 0.25514 0.25820 0.26017 0.27299 Eigenvalues --- 0.27854 0.28898 0.29663 0.30173 0.30517 Eigenvalues --- 0.31870 0.33520 0.34381 0.34455 0.34565 Eigenvalues --- 0.34604 0.34797 0.34900 0.34968 0.35298 Eigenvalues --- 0.35361 0.35390 0.35426 0.35430 0.35463 Eigenvalues --- 0.35665 0.35913 0.36023 0.36592 0.37114 Eigenvalues --- 0.40752 0.41451 0.42183 0.42305 0.42881 Eigenvalues --- 0.43012 0.43767 0.45378 0.46330 0.46512 Eigenvalues --- 0.46762 0.46989 0.47230 0.47406 0.47749 Eigenvalues --- 0.48007 0.48299 0.49532 0.51275 0.52271 Eigenvalues --- 0.52752 0.54167 0.54912 0.56294 0.59463 Eigenvalues --- 0.63897 0.67525 1.25889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.83446657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38343234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000024 0.000004 NO Predicted change in Energy=-1.314450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984255 6.706262 2 9 0 -2.014387 10.796714 2.824218 3 9 0 2.463641 9.476479 0.054196 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083062 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924742 7 7 0 2.701048 12.489812 4.454101 8 7 0 -0.529424 7.361497 6.476579 9 7 0 3.814999 4.264347 11.912641 10 6 0 3.051112 11.699787 5.501920 11 6 0 1.454263 12.114832 4.224520 12 6 0 -0.144480 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387657 8.321986 4.372562 15 6 0 -1.376605 7.099722 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201417 7.296705 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016108 4.736557 11.211092 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089844 6.417366 10.052414 22 6 0 0.857286 5.852935 10.892013 23 6 0 2.034550 5.316106 10.349396 24 6 0 2.251873 5.351103 8.964616 25 6 0 1.295166 5.914843 8.134206 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203591 9.323566 2.033323 28 6 0 1.350488 9.800577 0.738711 29 6 0 0.394070 10.599764 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448234 2.145015 32 1 0 4.024322 11.735892 5.972620 33 1 0 0.793101 12.501572 3.462200 34 1 0 0.850102 7.942039 5.352279 35 1 0 -2.242516 8.956696 4.125364 36 1 0 -2.739546 7.104392 8.979593 37 1 0 -0.985668 6.851936 10.484635 38 1 0 0.697509 5.832515 11.965098 39 1 0 3.163848 4.934719 8.549104 40 1 0 1.454582 5.937087 7.061520 41 1 0 1.972572 8.706206 2.480964 42 1 0 0.543265 10.955760 -0.885247 43 1 0 -1.529947 11.547875 0.425554 44 1 0 -0.974899 11.057104 4.874058 45 1 0 -0.276501 10.078916 6.177713 46 1 0 -0.498328 6.482899 3.651045 47 1 0 -2.273689 6.494698 3.601345 48 1 0 -1.346455 7.412718 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414201 3.858131 5.491404 2.827826 0.000000 6 N 5.917870 5.159313 6.045370 3.047655 1.349146 7 N 7.604101 5.268626 5.338136 4.416499 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351493 9 N 9.344854 12.619548 13.023640 8.918791 10.073985 10 C 7.198369 5.800423 5.913197 3.990473 2.080810 11 C 6.559013 3.966083 5.036998 3.753284 1.344743 12 C 4.052464 3.005790 5.794370 2.422953 1.442423 13 C 4.016676 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744809 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520393 4.940306 5.874662 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134595 7.885956 9.077232 20 C 3.979970 7.583785 9.424358 4.683584 5.987957 21 C 4.700469 8.667720 10.763030 5.996161 6.959744 22 C 6.075080 9.888214 11.539875 6.874578 7.862191 23 C 6.759610 10.151810 11.112333 6.676526 7.915708 24 C 6.290313 9.249873 9.821362 5.529447 7.076599 25 C 4.973014 7.936106 8.907140 4.400270 6.065424 26 C 5.254802 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572699 28 C 7.602490 4.082157 1.346369 4.033695 4.571830 29 C 7.848438 3.620342 2.355929 4.946533 5.045918 30 C 6.926559 2.346919 3.614125 4.796943 4.628591 31 C 5.593912 1.355657 4.073110 3.684525 3.622356 32 H 7.993134 6.874627 6.524447 4.708024 3.122810 33 H 6.729280 3.345976 4.853492 4.245973 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236522 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793045 37 H 4.426903 8.677646 11.295133 6.499862 7.202818 38 H 6.776671 10.749574 12.580432 7.893360 8.701755 39 H 7.115664 9.692854 9.658226 5.725045 7.416871 40 H 4.911199 7.321506 7.915055 3.567342 5.592961 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887258 4.508549 2.599744 5.991394 6.008600 43 H 7.368472 2.559788 4.514127 5.766984 5.365387 44 H 4.108771 2.313047 6.128050 3.364909 2.072401 45 H 3.472701 3.844660 6.735634 2.717750 2.046475 46 H 4.221851 4.646620 5.538241 2.604044 5.144142 47 H 3.518555 4.379327 6.626884 3.933247 5.938435 48 H 4.646064 3.475219 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389521 0.000000 9 N 9.081491 11.159256 7.616897 0.000000 10 C 1.321597 1.358164 5.708849 9.847164 0.000000 11 C 2.203400 1.322040 5.621475 11.238790 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466749 13 C 3.268458 4.342349 2.936243 9.932592 4.233657 14 C 4.599274 5.839087 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156343 10.327310 6.707201 16 C 4.710356 6.397647 1.304286 8.879956 5.967917 17 C 5.995939 8.001181 2.305011 7.760186 7.316406 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152002 10.289274 6.471223 1.163349 9.004579 20 C 5.574100 7.803867 2.454857 5.389471 6.796531 21 C 6.461069 8.718072 3.724407 4.831536 7.646997 22 C 7.173932 9.428378 4.867728 3.509040 8.249343 23 C 7.105590 9.309177 5.075066 2.592284 8.079777 24 C 6.307126 8.456221 4.238823 3.509309 7.275633 25 C 5.491001 7.664848 2.858262 4.832211 6.593773 26 C 3.957315 4.230378 4.394375 11.253222 4.541354 27 C 4.286089 4.257658 5.157090 11.402459 4.592485 28 C 5.350236 4.781225 6.512013 12.711427 5.402525 29 C 6.050884 5.254151 7.185998 13.809727 6.094638 30 C 5.823031 5.227649 6.663083 13.695347 6.055398 31 C 4.846139 4.735501 5.331357 12.482890 5.329151 32 H 2.100622 2.150663 6.334502 9.547337 1.081666 33 H 3.230931 2.150410 6.103764 12.181695 3.146732 34 H 3.242912 4.991489 1.871943 8.084206 4.357465 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859855 8.892856 3.349004 7.722091 8.169675 37 H 6.823186 9.041287 4.065997 5.637484 8.038949 38 H 7.994269 10.234689 5.828121 3.490079 9.040852 39 H 6.579755 8.605967 4.881073 3.490956 7.420525 40 H 5.109550 7.161740 2.511449 5.648274 6.179804 41 H 4.072317 4.328929 4.902364 10.586840 4.387591 42 H 6.988040 5.959696 8.262317 14.807606 6.902085 43 H 6.628143 5.917580 7.425747 14.614082 6.839493 44 H 3.262657 3.967568 4.052658 10.891572 4.125047 45 H 2.527291 4.201077 2.745480 9.134495 3.762568 46 H 5.591096 6.853022 2.959145 9.580226 6.575726 47 H 6.617683 7.836874 3.472862 10.541548 7.684962 48 H 6.028986 6.810042 4.157529 11.270970 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953148 2.505733 1.501883 2.481030 17 C 7.162682 4.732622 4.781308 3.914690 4.691850 18 C 6.619402 4.331681 4.226572 3.661959 4.345279 19 C 10.280588 8.883288 8.850661 8.888979 9.228014 20 C 7.320901 5.299317 5.225560 4.916103 5.463684 21 C 8.295163 6.323273 6.462105 6.129650 6.763749 22 C 9.166417 7.399292 7.522799 7.323880 7.871964 23 C 9.169161 7.597752 7.555083 7.514609 7.902883 24 C 8.297754 6.772580 6.532901 6.569573 6.831091 25 C 7.331495 5.582451 5.284266 5.209784 5.523492 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688137 28 C 4.185381 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135730 5.138187 30 C 4.200641 4.366722 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526466 4.801397 5.821326 34 H 4.364522 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081044 5.685920 5.840131 4.953269 5.697666 37 H 8.534658 6.468507 6.753650 6.299213 7.052495 38 H 9.997836 8.253951 8.482713 8.257844 8.857758 39 H 8.554457 7.242224 6.880407 7.045089 7.164558 40 H 6.798022 5.117201 4.578758 4.582201 4.735990 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318185 6.093942 5.431337 6.189490 6.109524 43 H 4.864062 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809305 9.494952 30 C 5.864785 8.201887 7.933822 12.641657 9.044853 31 C 4.514004 6.830156 6.574578 11.406432 7.713090 32 H 6.758572 7.926625 7.031022 8.800498 7.105358 33 H 5.676881 7.564076 7.156314 11.192969 8.008634 34 H 2.412662 4.131634 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048574 9.603940 13.824430 10.567569 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359327 5.080102 4.953209 9.799768 6.063425 45 H 2.559073 3.872499 3.486167 8.044687 4.415592 46 H 2.756284 4.797775 4.168814 8.517939 5.050219 47 H 2.702940 4.532682 4.420993 9.432989 5.596840 48 H 3.435156 5.726848 5.396892 10.189275 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949208 7.849432 6.649570 27 C 8.626980 9.520588 9.268618 8.057430 6.989174 28 C 10.013278 10.904892 10.627496 9.395522 8.354360 29 C 10.780197 11.772947 11.622260 10.444068 9.319515 30 C 10.267451 11.363562 11.376868 10.291351 9.073676 31 C 8.911883 10.034643 10.110764 9.076608 7.823995 32 H 7.864973 8.296971 8.020536 7.270429 6.782725 33 H 9.012662 9.970487 10.030233 9.139683 8.091026 34 H 5.029850 5.920562 5.767982 4.661211 3.470839 35 H 6.797950 8.064096 8.383660 7.524507 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567896 7.305647 6.341114 42 H 11.858764 12.839053 12.658864 11.460861 10.359862 43 H 11.003293 12.152283 12.248396 11.207932 9.956688 44 H 7.008985 8.164316 8.484996 7.726783 6.498047 45 H 5.334332 6.431875 6.740048 6.042493 4.861842 46 H 6.414723 7.393656 7.255672 6.089220 4.861897 47 H 6.811127 7.960446 8.092354 7.110078 5.798258 48 H 7.818085 8.910452 8.888915 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412384 6.187782 6.973121 7.047623 33 H 3.029316 3.508549 3.876009 3.858797 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272352 9.073395 10.446777 11.099616 10.461911 38 H 9.975270 10.539626 11.924918 12.764251 12.310571 39 H 8.075310 8.096912 9.379077 10.520106 10.510217 40 H 5.840340 6.067455 7.410486 8.422195 8.265182 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030879 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330040 3.685505 4.786105 5.491263 5.257752 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985360 4.936090 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829331 8.731700 8.488273 5.171521 5.219350 37 H 9.082456 8.325341 9.186785 5.558728 6.815425 38 H 10.966863 9.045846 10.806699 6.942820 8.936761 39 H 9.374332 7.323568 9.420950 4.961561 8.060680 40 H 7.073807 6.435481 7.515659 2.703097 5.604247 41 H 3.371247 5.057701 4.093750 3.176216 4.531420 42 H 3.392062 7.730247 4.620850 6.934220 6.071495 43 H 2.137771 7.852083 3.940471 6.552809 4.572806 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260122 7.310131 6.158562 2.615636 3.063795 47 H 4.433353 8.529831 6.745896 3.862466 2.517341 48 H 3.079647 7.765019 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732025 9.991631 7.243313 5.377530 42 H 11.087153 12.184139 13.834840 11.494667 9.442918 43 H 9.714899 11.114549 13.068587 11.478572 9.188276 44 H 5.966015 7.011572 8.965274 8.253411 6.074697 45 H 4.771260 5.428251 7.243925 6.627388 4.575207 46 H 5.814012 6.860877 8.424755 6.308675 3.967758 47 H 5.432707 7.011869 8.900498 7.515362 5.117006 48 H 6.732086 8.111647 9.907444 8.018064 5.634619 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523852 6.455180 6.092784 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911437 4.844900 48 H 3.563079 5.188444 4.586216 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678253220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134190156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000307 -0.000002996 -0.000001849 2 9 -0.000000458 -0.000001600 -0.000000922 3 9 0.000002171 0.000002609 0.000001261 4 8 0.000000684 0.000000701 0.000000409 5 7 -0.000002070 0.000000751 0.000000927 6 7 -0.000002301 0.000001478 0.000001242 7 7 -0.000002707 0.000002243 0.000001902 8 7 0.000000358 -0.000000837 -0.000000685 9 7 0.000000114 0.000001971 0.000001217 10 6 -0.000002722 0.000002257 0.000001967 11 6 -0.000002466 0.000000934 0.000001123 12 6 -0.000001365 -0.000000312 -0.000000001 13 6 0.000000004 -0.000000128 -0.000000161 14 6 0.000000805 -0.000001232 -0.000000996 15 6 0.000002266 -0.000001145 -0.000001147 16 6 0.000000525 -0.000001732 -0.000001023 17 6 -0.000000337 -0.000002554 -0.000001572 18 6 0.000000070 -0.000001402 -0.000000895 19 6 0.000000158 0.000001374 0.000000933 20 6 0.000000013 -0.000000666 -0.000000510 21 6 -0.000000705 -0.000001077 -0.000000550 22 6 -0.000000749 -0.000000359 -0.000000118 23 6 0.000000124 0.000000670 0.000000412 24 6 0.000000786 0.000001116 0.000000517 25 6 0.000000744 0.000000446 0.000000119 26 6 0.000000506 0.000000160 0.000000006 27 6 0.000001159 0.000001246 0.000000635 28 6 0.000001394 0.000001612 0.000000774 29 6 0.000001155 0.000000861 0.000000314 30 6 0.000000433 -0.000000223 -0.000000168 31 6 0.000000141 -0.000000532 -0.000000361 32 1 -0.000002986 0.000003064 0.000002492 33 1 -0.000002291 0.000000729 0.000000831 34 1 0.000000577 0.000000450 0.000000187 35 1 0.000000349 -0.000001973 -0.000001324 36 1 -0.000000730 -0.000003137 -0.000001879 37 1 -0.000001298 -0.000001915 -0.000000956 38 1 -0.000001244 -0.000000699 -0.000000202 39 1 0.000001389 0.000001941 0.000000974 40 1 0.000001346 0.000000709 0.000000229 41 1 0.000001455 0.000001848 0.000000904 42 1 0.000001363 0.000001147 0.000000481 43 1 0.000000154 -0.000000811 -0.000000547 44 1 -0.000001847 -0.000001017 -0.000000312 45 1 -0.000001703 -0.000000648 -0.000000124 46 1 0.000002716 -0.000000428 -0.000000756 47 1 0.000002730 -0.000001929 -0.000001718 48 1 0.000002597 -0.000000965 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000033 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= 3.77D-11 DEPred=-1.31D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00285 0.00324 0.00454 0.00732 Eigenvalues --- 0.00870 0.00963 0.01508 0.01591 0.01656 Eigenvalues --- 0.01813 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02284 0.02294 0.02460 Eigenvalues --- 0.02488 0.02542 0.03156 0.03424 0.04681 Eigenvalues --- 0.04810 0.04898 0.05266 0.05511 0.05563 Eigenvalues --- 0.05637 0.06048 0.06299 0.06742 0.07268 Eigenvalues --- 0.07330 0.08464 0.08507 0.09365 0.12709 Eigenvalues --- 0.15278 0.15703 0.15782 0.15924 0.15986 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16032 0.16092 0.16183 0.17001 0.18532 Eigenvalues --- 0.19291 0.20738 0.21314 0.22014 0.22146 Eigenvalues --- 0.22682 0.22968 0.23453 0.23709 0.23975 Eigenvalues --- 0.24353 0.24739 0.24932 0.24978 0.25041 Eigenvalues --- 0.25195 0.25511 0.25816 0.26008 0.27319 Eigenvalues --- 0.27875 0.28921 0.29670 0.30171 0.30544 Eigenvalues --- 0.31912 0.33515 0.34388 0.34455 0.34579 Eigenvalues --- 0.34604 0.34798 0.34906 0.34970 0.35298 Eigenvalues --- 0.35362 0.35390 0.35423 0.35429 0.35465 Eigenvalues --- 0.35666 0.35913 0.36028 0.36594 0.37137 Eigenvalues --- 0.40890 0.41454 0.42266 0.42319 0.42882 Eigenvalues --- 0.42979 0.43816 0.45379 0.46289 0.46534 Eigenvalues --- 0.46776 0.46990 0.47237 0.47441 0.47757 Eigenvalues --- 0.48023 0.48379 0.49513 0.51459 0.52327 Eigenvalues --- 0.52734 0.54160 0.54857 0.56300 0.59483 Eigenvalues --- 0.64068 0.67588 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.34946507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28678077D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000023 0.000004 NO Predicted change in Energy=-1.001036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463624 9.476463 0.054183 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108600 10.875452 5.924763 7 7 0 2.701077 12.489783 4.454108 8 7 0 -0.529424 7.361505 6.476580 9 7 0 3.815007 4.264366 11.912644 10 6 0 3.051121 11.699768 5.501941 11 6 0 1.454292 12.114811 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089860 6.417337 10.052410 22 6 0 0.857271 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351147 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800568 0.738702 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735870 5.972655 33 1 0 0.793144 12.501548 3.462182 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985699 6.851877 10.484630 38 1 0 0.697481 5.832464 11.965092 39 1 0 3.163883 4.934790 8.549112 40 1 0 1.454613 5.937149 7.061527 41 1 0 1.972562 8.706197 2.480954 42 1 0 0.543251 10.955751 -0.885255 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974891 11.057115 4.874054 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414211 3.858136 5.491416 2.827819 0.000000 6 N 5.917869 5.159319 6.045404 3.047659 1.349146 7 N 7.604111 5.268640 5.338147 4.416481 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351483 9 N 9.344855 12.619547 13.023643 8.918791 10.073967 10 C 7.198371 5.800434 5.913231 3.990467 2.080810 11 C 6.559029 3.966095 5.036993 3.753263 1.344743 12 C 4.052476 3.005788 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648879 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520392 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505260 12.134598 7.885956 9.077216 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539887 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915693 24 C 6.290315 9.249863 9.821352 5.529436 7.076561 25 C 4.973016 7.936096 8.907128 4.400256 6.065386 26 C 5.254805 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033695 4.571842 29 C 7.848438 3.620342 2.355929 4.946534 5.045931 30 C 6.926562 2.346919 3.614125 4.796943 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993131 6.874639 6.524493 4.708021 3.122810 33 H 6.729304 3.345989 4.853462 4.245947 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236511 35 H 2.858949 2.265104 6.244394 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793053 37 H 4.426902 8.677666 11.295154 6.499883 7.202854 38 H 6.776670 10.749587 12.580451 7.893376 8.701777 39 H 7.115666 9.692838 9.658207 5.725025 7.416815 40 H 4.911203 7.321488 7.915031 3.567312 5.592901 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365398 44 H 4.108792 2.313043 6.128051 3.364909 2.072403 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518541 4.379330 6.626875 3.933249 5.938434 48 H 4.646057 3.475219 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389504 0.000000 9 N 9.081465 11.159215 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847123 0.000000 11 C 2.203400 1.322040 5.621463 11.238763 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397641 1.304286 8.879957 5.967908 17 C 5.995933 8.001184 2.305011 7.760186 7.316401 18 C 5.206640 7.320436 1.376170 6.856126 6.510829 19 C 8.151976 10.289236 6.471223 1.163349 9.004540 20 C 5.574082 7.803848 2.454857 5.389471 6.796507 21 C 6.461075 8.718080 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867731 3.509040 8.249337 23 C 7.105566 9.309144 5.075067 2.592284 8.079742 24 C 6.307077 8.456159 4.238822 3.509310 7.275569 25 C 5.490952 7.664790 2.858260 4.832212 6.593713 26 C 3.957331 4.230383 4.394374 11.253223 4.541368 27 C 4.286115 4.257662 5.157089 11.402461 4.592507 28 C 5.350267 4.781239 6.512011 12.711429 5.402555 29 C 6.050912 5.254171 7.185997 13.809728 6.094670 30 C 5.823052 5.227670 6.663083 13.695347 6.055423 31 C 4.846154 4.735515 5.331357 12.482890 5.329169 32 H 2.100622 2.150663 6.334480 9.547286 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242905 4.991467 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118984 36 H 6.859850 8.892863 3.349004 7.722094 8.169671 37 H 6.823213 9.041322 4.066002 5.637483 8.038976 38 H 7.994283 10.234704 5.828124 3.490079 9.040862 39 H 6.579687 8.605879 4.881070 3.490957 7.420437 40 H 5.109478 7.161656 2.511445 5.648274 6.179719 41 H 4.072344 4.328925 4.902362 10.586843 4.387610 42 H 6.988069 5.959720 8.262316 14.807608 6.902119 43 H 6.628161 5.917604 7.425746 14.614082 6.839518 44 H 3.262654 3.967573 4.052662 10.891571 4.125047 45 H 2.527284 4.201077 2.745477 9.134494 3.762564 46 H 5.591100 6.853010 2.959151 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028996 6.810041 4.157533 11.270978 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280563 8.883285 8.850661 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323293 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297706 6.772561 6.532890 6.569572 6.831101 25 C 7.331449 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557427 3.558756 2.529379 3.631770 3.688131 28 C 4.185379 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200651 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364501 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697660 37 H 8.534698 6.468544 6.753672 6.299220 7.052491 38 H 9.997858 8.253975 8.482729 8.257849 8.857756 39 H 8.554386 7.242193 6.880389 7.045086 7.164572 40 H 6.797952 5.117163 4.578733 4.582197 4.736005 41 H 3.863581 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189487 6.109518 43 H 4.864076 5.049451 4.694523 5.099556 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419086 7.308475 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830159 6.574580 11.406432 7.713091 32 H 6.758561 7.926614 7.031001 8.800449 7.105327 33 H 5.676883 7.564093 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542101 9.826071 44 H 3.359335 5.080120 4.953219 9.799768 6.063432 45 H 2.559072 3.872510 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649559 27 C 8.626992 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110764 9.076599 7.823985 32 H 7.864968 8.296958 8.020491 7.270355 6.782657 33 H 9.012682 9.970499 10.030216 9.139640 8.090986 34 H 5.029861 5.920571 5.767983 4.661202 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567898 7.305636 6.341102 42 H 11.858776 12.839064 12.658865 11.460851 10.359851 43 H 11.003304 12.152293 12.248397 11.207923 9.956678 44 H 7.009008 8.164335 8.484998 7.726769 6.498032 45 H 5.334354 6.431892 6.740049 6.042476 4.861823 46 H 6.414723 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412413 6.187821 6.973159 7.047653 33 H 3.029299 3.508521 3.875984 3.858783 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009112 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019022 9.199554 37 H 8.272374 9.073416 10.446798 11.099637 10.461932 38 H 9.975286 10.539643 11.924935 12.764268 12.310587 39 H 8.075292 8.096893 9.379058 10.520088 10.510199 40 H 5.840317 6.067430 7.410463 8.422174 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907889 4.960290 4.030876 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985346 4.936069 0.000000 35 H 2.822180 7.099968 4.713913 3.478381 0.000000 36 H 7.829335 8.731690 8.488295 5.171524 5.219349 37 H 9.082477 8.325362 9.186830 5.558746 6.815432 38 H 10.966878 9.045850 10.806725 6.942833 8.936765 39 H 9.374315 7.323467 9.420885 4.961544 8.060675 40 H 7.073787 6.435389 7.515594 2.703068 5.604242 41 H 3.371247 5.057729 4.093717 3.176216 4.531418 42 H 3.392061 7.730290 4.620838 6.934220 6.071494 43 H 2.137771 7.852112 3.940479 6.552809 4.572806 44 H 2.797305 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613529 3.793067 2.552805 3.055600 46 H 4.260119 7.310130 6.158543 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079645 7.765029 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991649 7.243293 5.377504 42 H 11.087154 12.184160 13.834858 11.494649 9.442897 43 H 9.714902 11.114570 13.068603 11.478555 9.188257 44 H 5.966035 7.011612 8.965301 8.253385 6.074668 45 H 4.771272 5.428290 7.243951 6.627359 4.575169 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011853 8.900488 7.515384 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509778 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014431 4.911441 4.844896 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678043586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133980691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2399 613. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000120 -0.000003052 -0.000001876 2 9 -0.000000478 -0.000001599 -0.000000962 3 9 0.000002157 0.000002635 0.000001268 4 8 0.000000641 0.000000793 0.000000184 5 7 -0.000002171 0.000000833 0.000000626 6 7 -0.000001977 0.000001345 0.000001479 7 7 -0.000002961 0.000002021 0.000001872 8 7 0.000000382 -0.000000883 -0.000000671 9 7 0.000000039 0.000002016 0.000001151 10 6 -0.000002708 0.000002348 0.000001938 11 6 -0.000002284 0.000001306 0.000001214 12 6 -0.000001529 -0.000000575 -0.000000034 13 6 0.000000226 -0.000000114 -0.000000149 14 6 0.000000740 -0.000001362 -0.000000886 15 6 0.000002316 -0.000001053 -0.000001049 16 6 0.000000265 -0.000001622 -0.000001214 17 6 -0.000000441 -0.000002495 -0.000001633 18 6 0.000000008 -0.000001436 -0.000000732 19 6 0.000000382 0.000001241 0.000001100 20 6 0.000000045 -0.000000681 -0.000000342 21 6 -0.000000720 -0.000001016 -0.000000682 22 6 -0.000000635 -0.000000385 -0.000000133 23 6 -0.000000129 0.000000793 0.000000408 24 6 0.000000786 0.000001089 0.000000431 25 6 0.000000741 0.000000391 0.000000126 26 6 0.000000487 0.000000185 0.000000086 27 6 0.000001295 0.000001253 0.000000500 28 6 0.000001332 0.000001594 0.000000869 29 6 0.000001164 0.000000869 0.000000320 30 6 0.000000539 -0.000000233 -0.000000272 31 6 0.000000015 -0.000000490 -0.000000331 32 1 -0.000003019 0.000003054 0.000002469 33 1 -0.000002290 0.000000683 0.000000901 34 1 0.000000565 0.000000372 0.000000320 35 1 0.000000338 -0.000001968 -0.000001335 36 1 -0.000000631 -0.000003156 -0.000001870 37 1 -0.000001283 -0.000001862 -0.000000970 38 1 -0.000001208 -0.000000677 -0.000000195 39 1 0.000001386 0.000001892 0.000000999 40 1 0.000001315 0.000000695 0.000000189 41 1 0.000001447 0.000001843 0.000000924 42 1 0.000001353 0.000001143 0.000000512 43 1 0.000000142 -0.000000817 -0.000000542 44 1 -0.000001841 -0.000000994 -0.000000388 45 1 -0.000001703 -0.000000573 -0.000000020 46 1 0.000002708 -0.000000437 -0.000000770 47 1 0.000002716 -0.000001957 -0.000001735 48 1 0.000002599 -0.000000958 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000054 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= -4.96D-11 DEPred=-1.00D-11 R= 4.95D+00 Trust test= 4.95D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00297 0.00351 0.00511 0.00642 Eigenvalues --- 0.00878 0.00970 0.01520 0.01598 0.01655 Eigenvalues --- 0.01813 0.01901 0.02044 0.02064 0.02124 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02241 0.02284 0.02300 0.02457 Eigenvalues --- 0.02490 0.02572 0.03155 0.03422 0.04685 Eigenvalues --- 0.04811 0.04917 0.05263 0.05501 0.05556 Eigenvalues --- 0.05637 0.06042 0.06320 0.06720 0.07235 Eigenvalues --- 0.07290 0.08471 0.08493 0.09370 0.12680 Eigenvalues --- 0.15112 0.15670 0.15766 0.15914 0.15986 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16030 0.16097 0.16165 0.16931 0.18506 Eigenvalues --- 0.19206 0.20787 0.21293 0.22011 0.22179 Eigenvalues --- 0.22738 0.22969 0.23438 0.23713 0.23964 Eigenvalues --- 0.24368 0.24738 0.24933 0.24975 0.25045 Eigenvalues --- 0.25200 0.25515 0.25820 0.26020 0.27342 Eigenvalues --- 0.27853 0.28928 0.29667 0.30171 0.30517 Eigenvalues --- 0.31883 0.33530 0.34384 0.34456 0.34568 Eigenvalues --- 0.34606 0.34799 0.34900 0.34967 0.35297 Eigenvalues --- 0.35362 0.35390 0.35418 0.35431 0.35463 Eigenvalues --- 0.35665 0.35914 0.36022 0.36603 0.37111 Eigenvalues --- 0.41081 0.41463 0.42149 0.42308 0.42856 Eigenvalues --- 0.43061 0.43779 0.45379 0.46156 0.46489 Eigenvalues --- 0.46751 0.46943 0.47229 0.47405 0.47756 Eigenvalues --- 0.48039 0.48295 0.49511 0.51205 0.52245 Eigenvalues --- 0.52833 0.54176 0.54912 0.56292 0.59429 Eigenvalues --- 0.63862 0.67514 1.25934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.88057239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38171426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.531765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984256 6.706263 2 9 0 -2.014387 10.796713 2.824217 3 9 0 2.463643 9.476480 0.054197 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083061 11.159944 5.095572 6 7 0 2.108604 10.875458 5.924742 7 7 0 2.701045 12.489814 4.454100 8 7 0 -0.529424 7.361496 6.476579 9 7 0 3.814999 4.264344 11.912640 10 6 0 3.051110 11.699789 5.501919 11 6 0 1.454261 12.114833 4.224520 12 6 0 -0.144481 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387657 8.321985 4.372562 15 6 0 -1.376604 7.099721 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201416 7.296707 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016108 4.736555 11.211092 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089842 6.417369 10.052414 22 6 0 0.857287 5.852936 10.892013 23 6 0 2.034550 5.316105 10.349395 24 6 0 2.251872 5.351100 8.964616 25 6 0 1.295165 5.914840 8.134205 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203592 9.323566 2.033324 28 6 0 1.350489 9.800577 0.738712 29 6 0 0.394070 10.599764 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448233 2.145015 32 1 0 4.024321 11.735895 5.972619 33 1 0 0.793099 12.501573 3.462200 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242516 8.956695 4.125363 36 1 0 -2.739546 7.104394 8.979594 37 1 0 -0.985665 6.851940 10.484636 38 1 0 0.697511 5.832519 11.965098 39 1 0 3.163845 4.934713 8.549103 40 1 0 1.454579 5.937082 7.061520 41 1 0 1.972573 8.706206 2.480964 42 1 0 0.543266 10.955760 -0.885247 43 1 0 -1.529947 11.547875 0.425554 44 1 0 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6.302270 9.520393 4.940306 5.874661 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134595 7.885956 9.077234 20 C 3.979970 7.583785 9.424358 4.683584 5.987957 21 C 4.700469 8.667720 10.763029 5.996160 6.959743 22 C 6.075080 9.888213 11.539874 6.874577 7.862190 23 C 6.759610 10.151811 11.112333 6.676526 7.915709 24 C 6.290313 9.249874 9.821363 5.529448 7.076602 25 C 4.973014 7.936107 8.907141 4.400271 6.065427 26 C 5.254801 2.375982 3.627868 2.357661 2.958238 27 C 6.423554 3.626439 2.351181 2.647256 3.572698 28 C 7.602490 4.082157 1.346369 4.033695 4.571829 29 C 7.848437 3.620342 2.355929 4.946533 5.045917 30 C 6.926559 2.346919 3.614125 4.796943 4.628590 31 C 5.593912 1.355657 4.073110 3.684525 3.622356 32 H 7.993134 6.874626 6.524446 4.708025 3.122810 33 H 6.729278 3.345975 4.853492 4.245973 2.133529 34 H 4.077169 4.769230 5.746973 0.978843 3.236523 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214412 10.600126 6.001661 6.793044 37 H 4.426903 8.677644 11.295131 6.499861 7.202815 38 H 6.776672 10.749573 12.580431 7.893359 8.701753 39 H 7.115664 9.692856 9.658228 5.725047 7.416876 40 H 4.911199 7.321508 7.915056 3.567344 5.592966 41 H 6.561676 4.514852 2.593004 2.248524 3.694351 42 H 8.887258 4.508549 2.599744 5.991394 6.008599 43 H 7.368472 2.559788 4.514126 5.766984 5.365386 44 H 4.108769 2.313047 6.128051 3.364909 2.072401 45 H 3.472700 3.844661 6.735634 2.717750 2.046475 46 H 4.221852 4.646620 5.538241 2.604044 5.144142 47 H 3.518556 4.379327 6.626884 3.933247 5.938435 48 H 4.646065 3.475219 4.927557 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389523 0.000000 9 N 9.081494 11.159259 7.616897 0.000000 10 C 1.321597 1.358164 5.708851 9.847168 0.000000 11 C 2.203400 1.322039 5.621476 11.238793 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466749 13 C 3.268458 4.342349 2.936243 9.932593 4.233657 14 C 4.599275 5.839087 2.466980 10.019225 5.691016 15 C 5.704416 6.833292 3.156342 10.327309 6.707202 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995939 8.001181 2.305011 7.760186 7.316406 18 C 5.206654 7.320446 1.376170 6.856125 6.510845 19 C 8.152005 10.289277 6.471223 1.163349 9.004583 20 C 5.574102 7.803869 2.454857 5.389471 6.796533 21 C 6.461069 8.718072 3.724407 4.831536 7.646997 22 C 7.173932 9.428378 4.867728 3.509041 8.249343 23 C 7.105593 9.309180 5.075066 2.592284 8.079780 24 C 6.307130 8.456226 4.238823 3.509310 7.275638 25 C 5.491006 7.664852 2.858262 4.832212 6.593779 26 C 3.957314 4.230378 4.394375 11.253222 4.541353 27 C 4.286088 4.257658 5.157090 11.402459 4.592484 28 C 5.350235 4.781225 6.512013 12.711427 5.402524 29 C 6.050883 5.254150 7.185998 13.809727 6.094637 30 C 5.823030 5.227648 6.663083 13.695347 6.055397 31 C 4.846138 4.735500 5.331358 12.482890 5.329150 32 H 2.100622 2.150663 6.334503 9.547342 1.081666 33 H 3.230931 2.150410 6.103764 12.181698 3.146732 34 H 3.242913 4.991490 1.871943 8.084206 4.357467 35 H 5.084453 6.085211 3.317764 10.924895 6.118982 36 H 6.859854 8.892855 3.349004 7.722091 8.169674 37 H 6.823183 9.041284 4.065996 5.637484 8.038947 38 H 7.994268 10.234687 5.828120 3.490079 9.040851 39 H 6.579761 8.605974 4.881073 3.490956 7.420532 40 H 5.109557 7.161747 2.511450 5.648275 6.179811 41 H 4.072316 4.328929 4.902364 10.586840 4.387590 42 H 6.988039 5.959695 8.262317 14.807606 6.902083 43 H 6.628142 5.917578 7.425747 14.614083 6.839492 44 H 3.262657 3.967568 4.052658 10.891572 4.125047 45 H 2.527291 4.201077 2.745481 9.134495 3.762569 46 H 5.591097 6.853022 2.959144 9.580225 6.575727 47 H 6.617683 7.836874 3.472862 10.541547 7.684963 48 H 6.028986 6.810042 4.157528 11.270969 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953148 2.505732 1.501883 2.481030 17 C 7.162681 4.732621 4.781308 3.914690 4.691850 18 C 6.619402 4.331681 4.226572 3.661959 4.345279 19 C 10.280591 8.883288 8.850661 8.888979 9.228013 20 C 7.320902 5.299317 5.225560 4.916103 5.463684 21 C 8.295162 6.323271 6.462104 6.129650 6.763749 22 C 9.166417 7.399291 7.522798 7.323880 7.871964 23 C 9.169163 7.597753 7.555083 7.514609 7.902882 24 C 8.297758 6.772581 6.532901 6.569573 6.831089 25 C 7.331499 5.582453 5.284267 5.209784 5.523491 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631773 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697697 29 C 4.494176 5.048796 4.347016 5.135730 5.138187 30 C 4.200640 4.366722 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625109 32 H 3.131238 4.454018 5.157546 6.595792 7.552556 33 H 1.080664 2.847614 3.526466 4.801397 5.821326 34 H 4.364523 2.663457 1.921355 2.472200 3.049015 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081043 5.685919 5.840130 4.953269 5.697667 37 H 8.534655 6.468504 6.753649 6.299212 7.052495 38 H 9.997835 8.253949 8.482712 8.257844 8.857758 39 H 8.554463 7.242227 6.880409 7.045090 7.164557 40 H 6.798028 5.117204 4.578760 4.582201 4.735988 41 H 3.863596 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093942 5.431337 6.189490 6.109525 43 H 4.864060 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988336 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760433 2.481917 3.717154 1.402991 26 C 3.850544 6.217396 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201887 7.933822 12.641658 9.044853 31 C 4.514004 6.830155 6.574578 11.406432 7.713090 32 H 6.758572 7.926625 7.031023 8.800503 7.105360 33 H 5.676881 7.564074 7.156313 11.192971 8.008634 34 H 2.412662 4.131633 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644925 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765698 8.639045 13.542102 9.826070 44 H 3.359326 5.080100 4.953208 9.799769 6.063425 45 H 2.559073 3.872498 3.486167 8.044687 4.415592 46 H 2.756284 4.797775 4.168814 8.517938 5.050219 47 H 2.702940 4.532683 4.420993 9.432988 5.596839 48 H 3.435156 5.726848 5.396892 10.189275 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949208 7.849433 6.649571 27 C 8.626979 9.520587 9.268618 8.057431 6.989175 28 C 10.013277 10.904891 10.627496 9.395522 8.354361 29 C 10.780196 11.772946 11.622260 10.444069 9.319516 30 C 10.267450 11.363561 11.376868 10.291351 9.073677 31 C 8.911882 10.034643 10.110764 9.076609 7.823996 32 H 7.864972 8.296972 8.020540 7.270436 6.782730 33 H 9.012661 9.970487 10.030235 9.139686 8.091029 34 H 5.029849 5.920561 5.767982 4.661212 3.470840 35 H 6.797950 8.064096 8.383660 7.524507 6.151332 36 H 2.940047 4.261537 5.278856 5.290417 4.290525 37 H 1.085434 2.135518 3.390985 3.878741 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567896 7.305647 6.341115 42 H 11.858763 12.839052 12.658864 11.460862 10.359862 43 H 11.003292 12.152283 12.248397 11.207932 9.956689 44 H 7.008983 8.164315 8.484997 7.726784 6.498048 45 H 5.334330 6.431874 6.740049 6.042495 4.861844 46 H 6.414723 7.393656 7.255671 6.089219 4.861895 47 H 6.811128 7.960446 8.092353 7.110076 5.798256 48 H 7.818085 8.910451 8.888915 7.764443 6.488283 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412383 6.187780 6.973119 7.047622 33 H 3.029316 3.508549 3.876010 3.858797 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272351 9.073393 10.446775 11.099614 10.461910 38 H 9.975269 10.539624 11.924916 12.764250 12.310570 39 H 8.075312 8.096914 9.379079 10.520108 10.510218 40 H 5.840342 6.067456 7.410488 8.422197 8.265184 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030879 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330041 3.685505 4.786105 5.491263 5.257753 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985362 4.936091 0.000000 35 H 2.822180 7.099968 4.713905 3.478381 0.000000 36 H 7.829330 8.731700 8.488272 5.171521 5.219350 37 H 9.082454 8.325339 9.186781 5.558726 6.815425 38 H 10.966862 9.045845 10.806697 6.942819 8.936760 39 H 9.374334 7.323576 9.420955 4.961562 8.060680 40 H 7.073809 6.435489 7.515664 2.703100 5.604248 41 H 3.371247 5.057701 4.093750 3.176215 4.531420 42 H 3.392061 7.730245 4.620850 6.934219 6.071495 43 H 2.137771 7.852081 3.940470 6.552809 4.572806 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260122 7.310131 6.158562 2.615635 3.063795 47 H 4.433353 8.529831 6.745895 3.862465 2.517341 48 H 3.079647 7.765019 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757342 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732024 9.991630 7.243314 5.377533 42 H 11.087153 12.184137 13.834839 11.494669 9.442919 43 H 9.714899 11.114548 13.068586 11.478574 9.188277 44 H 5.966013 7.011569 8.965272 8.253414 6.074700 45 H 4.771259 5.428247 7.243923 6.627390 4.575210 46 H 5.814012 6.860878 8.424755 6.308673 3.967756 47 H 5.432708 7.011870 8.900499 7.515360 5.117003 48 H 6.732087 8.111647 9.907444 8.018062 5.634618 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523853 6.455181 6.092784 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911436 4.844901 48 H 3.563079 5.188444 4.586217 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677981545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133918469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3087. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3087. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2434 1403. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000335 -0.000002989 -0.000001844 2 9 -0.000000438 -0.000001604 -0.000000926 3 9 0.000002191 0.000002604 0.000001246 4 8 0.000000685 0.000000702 0.000000409 5 7 -0.000002059 0.000000788 0.000000935 6 7 -0.000002302 0.000001490 0.000001218 7 7 -0.000002689 0.000002274 0.000001875 8 7 0.000000328 -0.000000830 -0.000000681 9 7 0.000000113 0.000001971 0.000001214 10 6 -0.000002729 0.000002211 0.000002014 11 6 -0.000002521 0.000000881 0.000001133 12 6 -0.000001345 -0.000000312 -0.000000012 13 6 -0.000000001 -0.000000106 -0.000000175 14 6 0.000000811 -0.000001226 -0.000001000 15 6 0.000002263 -0.000001138 -0.000001142 16 6 0.000000563 -0.000001760 -0.000001004 17 6 -0.000000333 -0.000002554 -0.000001582 18 6 0.000000095 -0.000001402 -0.000000917 19 6 0.000000112 0.000001403 0.000000894 20 6 0.000000015 -0.000000664 -0.000000510 21 6 -0.000000693 -0.000001084 -0.000000570 22 6 -0.000000697 -0.000000386 -0.000000125 23 6 0.000000110 0.000000678 0.000000405 24 6 0.000000783 0.000001114 0.000000562 25 6 0.000000740 0.000000447 0.000000139 26 6 0.000000504 0.000000157 -0.000000006 27 6 0.000001152 0.000001247 0.000000644 28 6 0.000001372 0.000001611 0.000000801 29 6 0.000001164 0.000000864 0.000000297 30 6 0.000000430 -0.000000224 -0.000000157 31 6 0.000000133 -0.000000543 -0.000000341 32 1 -0.000002972 0.000003070 0.000002495 33 1 -0.000002288 0.000000739 0.000000829 34 1 0.000000580 0.000000441 0.000000194 35 1 0.000000348 -0.000001972 -0.000001326 36 1 -0.000000735 -0.000003137 -0.000001869 37 1 -0.000001303 -0.000001916 -0.000000949 38 1 -0.000001242 -0.000000701 -0.000000209 39 1 0.000001384 0.000001945 0.000000981 40 1 0.000001350 0.000000709 0.000000231 41 1 0.000001450 0.000001851 0.000000900 42 1 0.000001362 0.000001148 0.000000478 43 1 0.000000151 -0.000000809 -0.000000548 44 1 -0.000001849 -0.000001019 -0.000000313 45 1 -0.000001699 -0.000000642 -0.000000134 46 1 0.000002716 -0.000000427 -0.000000757 47 1 0.000002729 -0.000001933 -0.000001719 48 1 0.000002597 -0.000000967 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000038 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= 2.50D-11 DEPred=-1.53D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00284 0.00324 0.00453 0.00733 Eigenvalues --- 0.00870 0.00963 0.01511 0.01594 0.01656 Eigenvalues --- 0.01813 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02295 0.02460 Eigenvalues --- 0.02488 0.02546 0.03158 0.03425 0.04681 Eigenvalues --- 0.04810 0.04900 0.05266 0.05512 0.05564 Eigenvalues --- 0.05637 0.06050 0.06299 0.06744 0.07272 Eigenvalues --- 0.07330 0.08463 0.08510 0.09364 0.12712 Eigenvalues --- 0.15286 0.15689 0.15782 0.15928 0.15987 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16034 0.16093 0.16183 0.17023 0.18543 Eigenvalues --- 0.19299 0.20735 0.21305 0.22014 0.22142 Eigenvalues --- 0.22677 0.22966 0.23452 0.23713 0.23977 Eigenvalues --- 0.24362 0.24740 0.24931 0.24978 0.25046 Eigenvalues --- 0.25197 0.25514 0.25816 0.26010 0.27357 Eigenvalues --- 0.27864 0.28953 0.29673 0.30170 0.30552 Eigenvalues --- 0.31908 0.33524 0.34388 0.34455 0.34581 Eigenvalues --- 0.34606 0.34800 0.34906 0.34971 0.35298 Eigenvalues --- 0.35362 0.35390 0.35420 0.35430 0.35465 Eigenvalues --- 0.35666 0.35914 0.36027 0.36602 0.37144 Eigenvalues --- 0.41029 0.41452 0.42207 0.42310 0.42865 Eigenvalues --- 0.43109 0.43795 0.45379 0.46258 0.46518 Eigenvalues --- 0.46781 0.46986 0.47240 0.47432 0.47762 Eigenvalues --- 0.48060 0.48395 0.49505 0.51443 0.52320 Eigenvalues --- 0.52816 0.54180 0.54841 0.56301 0.59487 Eigenvalues --- 0.64062 0.67587 1.25942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.90280391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29475733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 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0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 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-1.06504 0.00000 0.00000 -0.00000 -0.00000 -1.06504 D48 -0.03455 0.00000 0.00000 0.00001 0.00001 -0.03454 D49 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D50 2.04048 -0.00000 0.00000 0.00000 0.00000 2.04048 D51 -1.06205 -0.00000 0.00000 0.00000 0.00000 -1.06204 D52 -2.14175 0.00000 0.00000 0.00001 0.00001 -2.14175 D53 1.03891 0.00000 0.00000 0.00000 0.00000 1.03891 D54 1.00595 0.00000 0.00000 -0.00000 -0.00000 1.00595 D55 3.10245 0.00000 0.00000 -0.00000 -0.00000 3.10245 D56 -1.08632 0.00000 0.00000 -0.00000 -0.00000 -1.08632 D57 -1.11347 -0.00000 0.00000 -0.00000 -0.00000 -1.11347 D58 0.98303 -0.00000 0.00000 -0.00000 -0.00000 0.98303 D59 3.07745 -0.00000 0.00000 -0.00000 -0.00000 3.07745 D60 3.09213 0.00000 0.00000 -0.00000 -0.00000 3.09213 D61 -1.09456 0.00000 0.00000 -0.00000 -0.00000 -1.09456 D62 0.99986 0.00000 0.00000 -0.00000 -0.00000 0.99986 D63 2.33845 0.00000 0.00000 0.00001 0.00001 2.33846 D64 -0.80502 0.00000 0.00000 0.00001 0.00001 -0.80502 D65 -1.81003 0.00000 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0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.178603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463624 9.476463 0.054183 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108600 10.875452 5.924763 7 7 0 2.701077 12.489783 4.454108 8 7 0 -0.529423 7.361504 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051120 11.699768 5.501942 11 6 0 1.454292 12.114811 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089860 6.417337 10.052410 22 6 0 0.857271 5.852909 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351146 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800568 0.738702 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024324 11.735871 5.972655 33 1 0 0.793145 12.501547 3.462181 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125367 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985699 6.851877 10.484630 38 1 0 0.697481 5.832464 11.965093 39 1 0 3.163883 4.934790 8.549112 40 1 0 1.454613 5.937148 7.061527 41 1 0 1.972562 8.706197 2.480954 42 1 0 0.543251 10.955751 -0.885255 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974891 11.057115 4.874055 45 1 0 -0.276503 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414211 3.858136 5.491416 2.827819 0.000000 6 N 5.917868 5.159319 6.045405 3.047660 1.349146 7 N 7.604111 5.268640 5.338147 4.416481 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351484 9 N 9.344855 12.619547 13.023644 8.918792 10.073968 10 C 7.198370 5.800433 5.913232 3.990467 2.080810 11 C 6.559028 3.966094 5.036993 3.753263 1.344743 12 C 4.052476 3.005788 5.794375 2.422952 1.442423 13 C 4.016681 2.878505 4.879943 1.405037 2.474873 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744802 3.803001 5.648879 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520392 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134599 7.885957 9.077216 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539887 6.874588 7.862200 23 C 6.759611 10.151810 11.112336 6.676527 7.915693 24 C 6.290315 9.249863 9.821353 5.529436 7.076561 25 C 4.973016 7.936096 8.907129 4.400257 6.065386 26 C 5.254805 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602490 4.082157 1.346369 4.033696 4.571842 29 C 7.848438 3.620342 2.355929 4.946534 5.045931 30 C 6.926562 2.346919 3.614125 4.796944 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993131 6.874639 6.524494 4.708022 3.122810 33 H 6.729303 3.345989 4.853461 4.245947 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236512 35 H 2.858949 2.265104 6.244394 3.361204 4.105494 36 H 2.451055 7.214417 10.600126 6.001665 6.793053 37 H 4.426902 8.677666 11.295154 6.499884 7.202854 38 H 6.776670 10.749587 12.580451 7.893377 8.701777 39 H 7.115667 9.692838 9.658207 5.725025 7.416816 40 H 4.911203 7.321488 7.915031 3.567312 5.592901 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887258 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108791 2.313043 6.128051 3.364909 2.072403 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518542 4.379330 6.626875 3.933249 5.938434 48 H 4.646057 3.475220 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081465 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238763 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707202 16 C 4.710349 6.397641 1.304286 8.879957 5.967908 17 C 5.995933 8.001184 2.305011 7.760187 7.316401 18 C 5.206640 7.320436 1.376170 6.856126 6.510829 19 C 8.151977 10.289237 6.471224 1.163349 9.004541 20 C 5.574082 7.803848 2.454857 5.389472 6.796507 21 C 6.461075 8.718080 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867731 3.509041 8.249337 23 C 7.105566 9.309144 5.075067 2.592284 8.079742 24 C 6.307077 8.456159 4.238822 3.509310 7.275570 25 C 5.490953 7.664790 2.858260 4.832212 6.593714 26 C 3.957332 4.230383 4.394375 11.253223 4.541368 27 C 4.286116 4.257662 5.157089 11.402461 4.592508 28 C 5.350267 4.781239 6.512011 12.711430 5.402556 29 C 6.050912 5.254171 7.185997 13.809729 6.094670 30 C 5.823052 5.227670 6.663083 13.695348 6.055423 31 C 4.846154 4.735515 5.331357 12.482890 5.329169 32 H 2.100622 2.150663 6.334480 9.547287 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242906 4.991467 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118984 36 H 6.859850 8.892863 3.349004 7.722094 8.169671 37 H 6.823213 9.041322 4.066002 5.637483 8.038976 38 H 7.994283 10.234705 5.828124 3.490079 9.040862 39 H 6.579688 8.605879 4.881070 3.490957 7.420437 40 H 5.109479 7.161657 2.511445 5.648274 6.179719 41 H 4.072345 4.328925 4.902362 10.586844 4.387610 42 H 6.988069 5.959720 8.262316 14.807608 6.902120 43 H 6.628161 5.917604 7.425747 14.614083 6.839518 44 H 3.262654 3.967573 4.052662 10.891571 4.125047 45 H 2.527284 4.201077 2.745477 9.134494 3.762564 46 H 5.591100 6.853010 2.959150 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028996 6.810041 4.157533 11.270979 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280563 8.883285 8.850662 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323293 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297706 6.772561 6.532891 6.569572 6.831101 25 C 7.331449 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557427 3.558756 2.529379 3.631769 3.688131 28 C 4.185378 4.691571 3.804258 4.784194 4.697689 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200651 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526453 4.801394 5.821315 34 H 4.364501 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685933 5.840135 4.953268 5.697660 37 H 8.534698 6.468543 6.753672 6.299220 7.052491 38 H 9.997859 8.253975 8.482729 8.257849 8.857756 39 H 8.554387 7.242193 6.880389 7.045086 7.164572 40 H 6.797952 5.117164 4.578734 4.582197 4.736005 41 H 3.863581 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189487 6.109518 43 H 4.864076 5.049451 4.694523 5.099556 5.379664 44 H 2.727922 1.090509 2.193504 2.811186 4.225848 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705110 27 C 4.868780 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514004 6.830159 6.574580 11.406432 7.713091 32 H 6.758561 7.926613 7.031001 8.800450 7.105328 33 H 5.676883 7.564092 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826071 44 H 3.359335 5.080119 4.953219 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649559 27 C 8.626993 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772958 11.622261 10.444059 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110765 9.076599 7.823985 32 H 7.864968 8.296958 8.020492 7.270356 6.782657 33 H 9.012682 9.970499 10.030216 9.139640 8.090986 34 H 5.029861 5.920572 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567898 7.305637 6.341103 42 H 11.858776 12.839064 12.658865 11.460852 10.359852 43 H 11.003304 12.152293 12.248397 11.207923 9.956678 44 H 7.009008 8.164334 8.484998 7.726769 6.498032 45 H 5.334354 6.431892 6.740048 6.042476 4.861822 46 H 6.414723 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412414 6.187822 6.973160 7.047653 33 H 3.029299 3.508520 3.875983 3.858782 3.417015 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019021 9.199554 37 H 8.272374 9.073416 10.446798 11.099637 10.461932 38 H 9.975286 10.539643 11.924936 12.764269 12.310587 39 H 8.075292 8.096893 9.379059 10.520088 10.510200 40 H 5.840318 6.067430 7.410463 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960290 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748959 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985347 4.936068 0.000000 35 H 2.822180 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731690 8.488295 5.171524 5.219349 37 H 9.082477 8.325362 9.186830 5.558746 6.815432 38 H 10.966878 9.045850 10.806725 6.942834 8.936765 39 H 9.374315 7.323468 9.420885 4.961544 8.060675 40 H 7.073788 6.435390 7.515594 2.703068 5.604242 41 H 3.371247 5.057730 4.093717 3.176216 4.531418 42 H 3.392061 7.730291 4.620837 6.934220 6.071493 43 H 2.137771 7.852112 3.940478 6.552809 4.572806 44 H 2.797305 5.163312 2.684348 3.641834 2.564982 45 H 4.096395 4.613529 3.793068 2.552805 3.055600 46 H 4.260119 7.310130 6.158543 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079646 7.765030 5.621506 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732047 9.991649 7.243293 5.377504 42 H 11.087154 12.184160 13.834858 11.494650 9.442897 43 H 9.714902 11.114570 13.068603 11.478556 9.188257 44 H 5.966034 7.011612 8.965301 8.253385 6.074668 45 H 4.771272 5.428290 7.243951 6.627359 4.575169 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011853 8.900488 7.515383 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509778 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916980 6.925730 6.014432 4.911441 4.844896 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677863692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133800796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3607 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 755. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000167 -0.000003042 -0.000001901 2 9 -0.000000462 -0.000001600 -0.000000975 3 9 0.000002171 0.000002630 0.000001253 4 8 0.000000616 0.000000803 0.000000171 5 7 -0.000002048 0.000000896 0.000000616 6 7 -0.000002041 0.000001400 0.000001392 7 7 -0.000002970 0.000002146 0.000001715 8 7 0.000000303 -0.000000869 -0.000000625 9 7 0.000000078 0.000001992 0.000001185 10 6 -0.000002732 0.000002173 0.000002126 11 6 -0.000002416 0.000001190 0.000001274 12 6 -0.000001494 -0.000000556 -0.000000028 13 6 0.000000246 -0.000000075 -0.000000173 14 6 0.000000726 -0.000001368 -0.000000890 15 6 0.000002329 -0.000001045 -0.000001043 16 6 0.000000344 -0.000001652 -0.000001184 17 6 -0.000000418 -0.000002505 -0.000001613 18 6 0.000000069 -0.000001428 -0.000000826 19 6 0.000000201 0.000001347 0.000000941 20 6 0.000000035 -0.000000681 -0.000000348 21 6 -0.000000702 -0.000001027 -0.000000667 22 6 -0.000000519 -0.000000445 -0.000000162 23 6 -0.000000084 0.000000768 0.000000467 24 6 0.000000769 0.000001092 0.000000530 25 6 0.000000764 0.000000375 0.000000146 26 6 0.000000488 0.000000183 0.000000087 27 6 0.000001263 0.000001258 0.000000529 28 6 0.000001332 0.000001579 0.000000894 29 6 0.000001163 0.000000879 0.000000295 30 6 0.000000523 -0.000000228 -0.000000259 31 6 0.000000031 -0.000000515 -0.000000295 32 1 -0.000002974 0.000003081 0.000002470 33 1 -0.000002254 0.000000682 0.000000912 34 1 0.000000578 0.000000361 0.000000328 35 1 0.000000334 -0.000001973 -0.000001335 36 1 -0.000000641 -0.000003164 -0.000001852 37 1 -0.000001306 -0.000001864 -0.000000969 38 1 -0.000001224 -0.000000681 -0.000000223 39 1 0.000001369 0.000001916 0.000000999 40 1 0.000001315 0.000000709 0.000000188 41 1 0.000001447 0.000001844 0.000000916 42 1 0.000001353 0.000001143 0.000000508 43 1 0.000000141 -0.000000814 -0.000000546 44 1 -0.000001835 -0.000001001 -0.000000389 45 1 -0.000001707 -0.000000563 -0.000000036 46 1 0.000002700 -0.000000434 -0.000000772 47 1 0.000002709 -0.000001964 -0.000001737 48 1 0.000002598 -0.000000961 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001347 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 0.000000043 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= -3.82D-11 DEPred=-1.18D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00297 0.00337 0.00475 0.00671 Eigenvalues --- 0.00876 0.00967 0.01518 0.01597 0.01655 Eigenvalues --- 0.01813 0.01901 0.02044 0.02064 0.02124 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02286 0.02299 0.02458 Eigenvalues --- 0.02490 0.02566 0.03158 0.03423 0.04684 Eigenvalues --- 0.04816 0.04903 0.05264 0.05508 0.05558 Eigenvalues --- 0.05637 0.06047 0.06308 0.06725 0.07261 Eigenvalues --- 0.07297 0.08480 0.08495 0.09372 0.12688 Eigenvalues --- 0.15139 0.15709 0.15769 0.15920 0.15987 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16032 0.16099 0.16166 0.16940 0.18514 Eigenvalues --- 0.19248 0.20752 0.21313 0.22014 0.22176 Eigenvalues --- 0.22716 0.22967 0.23438 0.23721 0.23969 Eigenvalues --- 0.24377 0.24737 0.24932 0.24977 0.25048 Eigenvalues --- 0.25196 0.25517 0.25822 0.26021 0.27391 Eigenvalues --- 0.27891 0.28974 0.29675 0.30183 0.30526 Eigenvalues --- 0.31910 0.33548 0.34391 0.34455 0.34577 Eigenvalues --- 0.34606 0.34802 0.34899 0.34970 0.35299 Eigenvalues --- 0.35362 0.35390 0.35423 0.35431 0.35464 Eigenvalues --- 0.35665 0.35914 0.36021 0.36609 0.37129 Eigenvalues --- 0.41052 0.41472 0.42159 0.42306 0.42890 Eigenvalues --- 0.43080 0.43771 0.45379 0.46293 0.46496 Eigenvalues --- 0.46764 0.46976 0.47231 0.47418 0.47760 Eigenvalues --- 0.48120 0.48316 0.49523 0.51322 0.52276 Eigenvalues --- 0.52841 0.54204 0.54932 0.56307 0.59519 Eigenvalues --- 0.63901 0.67514 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.51404781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38273567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 -0.00000 -3.13811 D30 0.94435 0.00000 0.00000 0.00001 0.00001 0.94436 D31 3.06665 0.00000 0.00000 0.00001 0.00001 3.06666 D32 -1.10345 0.00000 0.00000 0.00001 0.00001 -1.10344 D33 3.06523 -0.00000 0.00000 0.00001 0.00001 3.06524 D34 -1.09565 0.00000 0.00000 0.00001 0.00001 -1.09565 D35 1.01744 0.00000 0.00000 0.00001 0.00001 1.01745 D36 -1.11974 -0.00000 0.00000 0.00001 0.00001 -1.11974 D37 1.00256 0.00000 0.00000 0.00001 0.00001 1.00256 D38 3.11565 0.00000 0.00000 0.00001 0.00001 3.11565 D39 -1.04043 0.00000 0.00000 0.00000 0.00000 -1.04042 D40 1.07892 0.00000 0.00000 0.00000 0.00000 1.07892 D41 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 0.00000 0.00000 3.12864 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 0.00000 0.00000 1.03097 D45 1.03262 0.00000 0.00000 0.00000 0.00000 1.03263 D46 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D47 -1.06504 -0.00000 0.00000 0.00000 0.00000 -1.06504 D48 -0.03454 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.204300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984253 6.706262 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463639 9.476476 0.054195 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083064 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924743 7 7 0 2.701051 12.489808 4.454099 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815000 4.264349 11.912641 10 6 0 3.051114 11.699785 5.501919 11 6 0 1.454267 12.114830 4.224518 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376607 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296703 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736559 11.211093 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089848 6.417359 10.052414 22 6 0 0.857282 5.852928 10.892012 23 6 0 2.034550 5.316107 10.349396 24 6 0 2.251877 5.351112 8.964617 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394069 10.599762 0.128401 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024324 11.735890 5.972621 33 1 0 0.793106 12.501570 3.462197 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125365 36 1 0 -2.739548 7.104388 8.979592 37 1 0 -0.985675 6.851922 10.484635 38 1 0 0.697502 5.832502 11.965097 39 1 0 3.163855 4.934734 8.549106 40 1 0 1.454588 5.937100 7.061522 41 1 0 1.972571 8.706204 2.480963 42 1 0 0.543264 10.955758 -0.885248 43 1 0 -1.529947 11.547876 0.425554 44 1 0 -0.974898 11.057106 4.874058 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498330 6.482901 3.651045 47 1 0 -2.273692 6.494700 3.601346 48 1 0 -1.346458 7.412720 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796019 0.000000 5 N 5.414205 3.858131 5.491405 2.827826 0.000000 6 N 5.917872 5.159314 6.045373 3.047656 1.349146 7 N 7.604104 5.268626 5.338135 4.416497 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351493 9 N 9.344855 12.619549 13.023640 8.918791 10.073984 10 C 7.198372 5.800423 5.913200 3.990472 2.080810 11 C 6.559017 3.966083 5.036997 3.753282 1.344743 12 C 4.052467 3.005790 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744807 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874665 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184123 11.505262 12.134595 7.885956 9.077232 20 C 3.979970 7.583786 9.424358 4.683585 5.987957 21 C 4.700469 8.667723 10.763032 5.996164 6.959750 22 C 6.075080 9.888216 11.539877 6.874580 7.862196 23 C 6.759610 10.151811 11.112333 6.676527 7.915707 24 C 6.290313 9.249871 9.821359 5.529445 7.076593 25 C 4.973014 7.936104 8.907137 4.400267 6.065418 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647255 3.572700 28 C 7.602491 4.082157 1.346369 4.033694 4.571831 29 C 7.848438 3.620342 2.355929 4.946533 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993137 6.874628 6.524450 4.708024 3.122810 33 H 6.729284 3.345976 4.853489 4.245970 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236522 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600126 6.001663 6.793048 37 H 4.426903 8.677651 11.295137 6.499867 7.202828 38 H 6.776671 10.749578 12.580436 7.893364 8.701763 39 H 7.115665 9.692851 9.658221 5.725041 7.416862 40 H 4.911200 7.321502 7.915049 3.567335 5.592950 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887259 4.508548 2.599744 5.991393 6.008601 43 H 7.368474 2.559787 4.514127 5.766984 5.365387 44 H 4.108775 2.313046 6.128051 3.364909 2.072401 45 H 3.472705 3.844660 6.735634 2.717750 2.046475 46 H 4.221850 4.646619 5.538239 2.604044 5.144142 47 H 3.518552 4.379327 6.626883 3.933248 5.938435 48 H 4.646063 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081490 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847162 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466748 13 C 3.268459 4.342348 2.936243 9.932593 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833291 3.156343 10.327312 6.707201 16 C 4.710357 6.397646 1.304286 8.879957 5.967917 17 C 5.995942 8.001184 2.305011 7.760186 7.316409 18 C 5.206654 7.320446 1.376170 6.856125 6.510844 19 C 8.152001 10.289272 6.471223 1.163349 9.004577 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461075 8.718078 3.724408 4.831536 7.647003 22 C 7.173937 9.428383 4.867729 3.509041 8.249348 23 C 7.105589 9.309175 5.075066 2.592284 8.079775 24 C 6.307118 8.456212 4.238823 3.509310 7.275624 25 C 5.490994 7.664840 2.858262 4.832212 6.593765 26 C 3.957316 4.230377 4.394375 11.253222 4.541354 27 C 4.286091 4.257657 5.157090 11.402459 4.592486 28 C 5.350239 4.781225 6.512012 12.711427 5.402527 29 C 6.050887 5.254151 7.185998 13.809727 6.094640 30 C 5.823033 5.227650 6.663083 13.695347 6.055399 31 C 4.846140 4.735501 5.331358 12.482890 5.329152 32 H 2.100622 2.150663 6.334500 9.547334 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242912 4.991487 1.871943 8.084206 4.357464 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859858 8.892860 3.349003 7.722092 8.169678 37 H 6.823197 9.041299 4.065998 5.637484 8.038961 38 H 7.994278 10.234698 5.828121 3.490079 9.040861 39 H 6.579743 8.605953 4.881072 3.490956 7.420510 40 H 5.109537 7.161726 2.511448 5.648274 6.179789 41 H 4.072320 4.328927 4.902363 10.586840 4.387592 42 H 6.988042 5.959697 8.262317 14.807606 6.902087 43 H 6.628144 5.917581 7.425747 14.614083 6.839494 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591097 6.853020 2.959146 9.580228 6.575726 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028988 6.810041 4.157530 11.270972 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280587 8.883288 8.850661 8.888980 9.228016 20 C 7.320901 5.299318 5.225561 4.916103 5.463685 21 C 8.295169 6.323278 6.462108 6.129651 6.763748 22 C 9.166422 7.399296 7.522801 7.323881 7.871964 23 C 9.169160 7.597753 7.555083 7.514610 7.902884 24 C 8.297747 6.772576 6.532898 6.569573 6.831093 25 C 7.331488 5.582447 5.284263 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200640 4.366722 3.844402 4.425719 4.666269 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697665 37 H 8.534669 6.468516 6.753656 6.299215 7.052494 38 H 9.997845 8.253957 8.482717 8.257845 8.857757 39 H 8.554445 7.242218 6.880403 7.045089 7.164561 40 H 6.798010 5.117193 4.578752 4.582200 4.735993 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093942 5.431337 6.189490 6.109523 43 H 4.864062 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926627 7.031022 8.800496 7.105357 33 H 5.676882 7.564079 7.156315 11.192968 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644925 10.048574 9.603941 13.824430 10.567569 43 H 6.510080 8.765699 8.639046 13.542102 9.826071 44 H 3.359328 5.080106 4.953211 9.799769 6.063427 45 H 2.559074 3.872503 3.486169 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517941 5.050220 47 H 2.702939 4.532679 4.420992 9.432990 5.596839 48 H 3.435156 5.726847 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649567 27 C 8.626983 9.520590 9.268618 8.057427 6.989171 28 C 10.013280 10.904894 10.627496 9.395519 8.354357 29 C 10.780199 11.772949 11.622260 10.444065 9.319512 30 C 10.267454 11.363564 11.376868 10.291348 9.073674 31 C 8.911886 10.034646 10.110764 9.076606 7.823993 32 H 7.864979 8.296976 8.020534 7.270419 6.782715 33 H 9.012668 9.970492 10.030232 9.139677 8.091020 34 H 5.029853 5.920564 5.767982 4.661209 3.470836 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305644 6.341111 42 H 11.858767 12.839056 12.658864 11.460858 10.359859 43 H 11.003296 12.152286 12.248397 11.207930 9.956686 44 H 7.008990 8.164321 8.484997 7.726780 6.498044 45 H 5.334338 6.431879 6.740049 6.042489 4.861838 46 H 6.414723 7.393656 7.255673 6.089223 4.861899 47 H 6.811125 7.960445 8.092355 7.110080 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187784 6.973123 7.047625 33 H 3.029314 3.508546 3.876007 3.858795 3.417017 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289978 9.586967 10.019021 9.199552 37 H 8.272357 9.073399 10.446782 11.099621 10.461916 38 H 9.975273 10.539629 11.924921 12.764255 12.310575 39 H 8.075306 8.096907 9.379072 10.520102 10.510213 40 H 5.840335 6.067449 7.410481 8.422190 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413790 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731703 8.488278 5.171522 5.219350 37 H 9.082461 8.325353 9.186796 5.558732 6.815427 38 H 10.966867 9.045855 10.806707 6.942823 8.936761 39 H 9.374328 7.323551 9.420940 4.961557 8.060678 40 H 7.073803 6.435465 7.515648 2.703091 5.604246 41 H 3.371247 5.057703 4.093747 3.176215 4.531420 42 H 3.392062 7.730249 4.620848 6.934219 6.071495 43 H 2.137771 7.852084 3.940471 6.552809 4.572806 44 H 2.797307 5.163313 2.684336 3.641834 2.564978 45 H 4.096397 4.613535 3.793063 2.552806 3.055606 46 H 4.260121 7.310131 6.158559 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862466 2.517341 48 H 3.079646 7.765020 5.621516 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991635 7.243308 5.377524 42 H 11.087154 12.184144 13.834844 11.494663 9.442913 43 H 9.714900 11.114555 13.068591 11.478568 9.188271 44 H 5.966019 7.011581 8.965280 8.253405 6.074690 45 H 4.771264 5.428260 7.243931 6.627381 4.575198 46 H 5.814010 6.860877 8.424755 6.308679 3.967763 47 H 5.432704 7.011865 8.900496 7.515367 5.117011 48 H 6.732085 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523851 6.455178 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677708461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133645413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000257 -0.000003009 -0.000001855 2 9 -0.000000484 -0.000001599 -0.000000905 3 9 0.000002131 0.000002621 0.000001286 4 8 0.000000661 0.000000710 0.000000427 5 7 -0.000002128 0.000000609 0.000000946 6 7 -0.000002297 0.000001485 0.000001237 7 7 -0.000002668 0.000002191 0.000001983 8 7 0.000000434 -0.000000861 -0.000000698 9 7 0.000000118 0.000001970 0.000001223 10 6 -0.000002721 0.000002342 0.000001887 11 6 -0.000002373 0.000001028 0.000001129 12 6 -0.000001383 -0.000000300 0.000000024 13 6 0.000000063 -0.000000157 -0.000000126 14 6 0.000000785 -0.000001247 -0.000000987 15 6 0.000002273 -0.000001161 -0.000001160 16 6 0.000000441 -0.000001671 -0.000001048 17 6 -0.000000384 -0.000002550 -0.000001552 18 6 0.000000025 -0.000001384 -0.000000909 19 6 0.000000094 0.000001408 0.000000873 20 6 0.000000027 -0.000000679 -0.000000468 21 6 -0.000000709 -0.000001076 -0.000000518 22 6 -0.000000712 -0.000000378 -0.000000122 23 6 0.000000141 0.000000664 0.000000418 24 6 0.000000802 0.000001101 0.000000569 25 6 0.000000778 0.000000426 0.000000108 26 6 0.000000492 0.000000178 -0.000000002 27 6 0.000001157 0.000001253 0.000000617 28 6 0.000001464 0.000001595 0.000000734 29 6 0.000001121 0.000000864 0.000000341 30 6 0.000000434 -0.000000221 -0.000000185 31 6 0.000000170 -0.000000534 -0.000000380 32 1 -0.000003022 0.000003052 0.000002480 33 1 -0.000002329 0.000000724 0.000000800 34 1 0.000000563 0.000000469 0.000000169 35 1 0.000000354 -0.000001975 -0.000001327 36 1 -0.000000719 -0.000003138 -0.000001885 37 1 -0.000001294 -0.000001905 -0.000000964 38 1 -0.000001242 -0.000000693 -0.000000207 39 1 0.000001380 0.000001941 0.000000976 40 1 0.000001339 0.000000710 0.000000220 41 1 0.000001456 0.000001847 0.000000909 42 1 0.000001369 0.000001147 0.000000476 43 1 0.000000158 -0.000000813 -0.000000545 44 1 -0.000001846 -0.000001019 -0.000000312 45 1 -0.000001707 -0.000000647 -0.000000122 46 1 0.000002715 -0.000000429 -0.000000758 47 1 0.000002732 -0.000001923 -0.000001717 48 1 0.000002597 -0.000000963 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 Search for a local minimum. Step number 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= 5.32D-11 DEPred=-8.20D-12 R=-6.49D+00 Trust test=-6.49D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00228 0.00285 0.00323 0.00453 0.00733 Eigenvalues --- 0.00871 0.00963 0.01512 0.01593 0.01656 Eigenvalues --- 0.01813 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02287 0.02296 0.02459 Eigenvalues --- 0.02489 0.02549 0.03161 0.03425 0.04681 Eigenvalues --- 0.04814 0.04895 0.05268 0.05516 0.05564 Eigenvalues --- 0.05637 0.06054 0.06299 0.06742 0.07276 Eigenvalues --- 0.07331 0.08469 0.08504 0.09368 0.12710 Eigenvalues --- 0.15274 0.15714 0.15781 0.15927 0.15987 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16034 0.16097 0.16178 0.17007 0.18538 Eigenvalues --- 0.19310 0.20754 0.21337 0.22016 0.22156 Eigenvalues --- 0.22685 0.22966 0.23457 0.23706 0.23978 Eigenvalues --- 0.24369 0.24740 0.24933 0.24979 0.25049 Eigenvalues --- 0.25208 0.25516 0.25818 0.26018 0.27402 Eigenvalues --- 0.27888 0.28994 0.29684 0.30186 0.30551 Eigenvalues --- 0.31930 0.33541 0.34392 0.34456 0.34585 Eigenvalues --- 0.34606 0.34805 0.34908 0.34971 0.35299 Eigenvalues --- 0.35362 0.35390 0.35423 0.35430 0.35465 Eigenvalues --- 0.35666 0.35914 0.36039 0.36610 0.37132 Eigenvalues --- 0.41026 0.41456 0.42228 0.42311 0.42882 Eigenvalues --- 0.43070 0.43813 0.45379 0.46296 0.46521 Eigenvalues --- 0.46787 0.46988 0.47239 0.47429 0.47769 Eigenvalues --- 0.48094 0.48380 0.49508 0.51500 0.52337 Eigenvalues --- 0.52835 0.54199 0.54856 0.56306 0.59484 Eigenvalues --- 0.64049 0.67605 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.41824865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27908086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.234893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463624 9.476463 0.054184 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108601 10.875451 5.924762 7 7 0 2.701077 12.489783 4.454107 8 7 0 -0.529424 7.361505 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051121 11.699768 5.501940 11 6 0 1.454292 12.114812 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321993 4.372563 15 6 0 -1.376614 7.099729 3.447345 16 6 0 -1.519676 7.874212 5.800049 17 6 0 -2.201421 7.296695 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089860 6.417337 10.052411 22 6 0 0.857271 5.852909 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351147 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800568 0.738703 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735870 5.972653 33 1 0 0.793143 12.501549 3.462183 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104376 8.979587 37 1 0 -0.985699 6.851877 10.484630 38 1 0 0.697481 5.832464 11.965093 39 1 0 3.163883 4.934791 8.549112 40 1 0 1.454613 5.937149 7.061527 41 1 0 1.972562 8.706197 2.480955 42 1 0 0.543251 10.955751 -0.885255 43 1 0 -1.529953 11.547879 0.425554 44 1 0 -0.974891 11.057115 4.874054 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273699 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414211 3.858136 5.491415 2.827819 0.000000 6 N 5.917870 5.159319 6.045403 3.047659 1.349146 7 N 7.604112 5.268640 5.338146 4.416482 2.190414 8 N 2.553794 5.229299 7.394495 2.727037 4.351484 9 N 9.344855 12.619547 13.023643 8.918791 10.073968 10 C 7.198371 5.800433 5.913230 3.990467 2.080810 11 C 6.559029 3.966095 5.036993 3.753264 1.344743 12 C 4.052476 3.005788 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648879 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520393 4.940309 5.874669 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885956 9.077216 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539887 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915693 24 C 6.290315 9.249863 9.821352 5.529436 7.076561 25 C 4.973016 7.936096 8.907128 4.400256 6.065386 26 C 5.254805 2.375982 3.627868 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602491 4.082157 1.346369 4.033695 4.571841 29 C 7.848439 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796944 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993132 6.874638 6.524491 4.708021 3.122810 33 H 6.729304 3.345989 4.853463 4.245948 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236512 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793054 37 H 4.426902 8.677666 11.295154 6.499883 7.202854 38 H 6.776670 10.749588 12.580451 7.893376 8.701777 39 H 7.115667 9.692838 9.658206 5.725024 7.416816 40 H 4.911203 7.321488 7.915030 3.567311 5.592901 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108792 2.313043 6.128050 3.364909 2.072402 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646619 5.538230 2.604045 5.144139 47 H 3.518541 4.379329 6.626875 3.933249 5.938434 48 H 4.646057 3.475219 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081465 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238763 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268463 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995934 8.001185 2.305011 7.760187 7.316402 18 C 5.206641 7.320436 1.376170 6.856126 6.510829 19 C 8.151977 10.289237 6.471224 1.163349 9.004541 20 C 5.574083 7.803849 2.454857 5.389472 6.796508 21 C 6.461076 8.718081 3.724410 4.831536 7.647000 22 C 7.173932 9.428378 4.867731 3.509041 8.249338 23 C 7.105566 9.309145 5.075067 2.592284 8.079742 24 C 6.307077 8.456159 4.238822 3.509310 7.275570 25 C 5.490952 7.664791 2.858260 4.832212 6.593714 26 C 3.957331 4.230383 4.394374 11.253223 4.541367 27 C 4.286114 4.257662 5.157089 11.402461 4.592506 28 C 5.350265 4.781238 6.512011 12.711429 5.402554 29 C 6.050911 5.254171 7.185997 13.809728 6.094668 30 C 5.823051 5.227670 6.663083 13.695347 6.055422 31 C 4.846153 4.735515 5.331357 12.482890 5.329168 32 H 2.100622 2.150663 6.334481 9.547287 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242905 4.991468 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892864 3.349004 7.722094 8.169672 37 H 6.823213 9.041322 4.066002 5.637483 8.038977 38 H 7.994284 10.234705 5.828124 3.490079 9.040863 39 H 6.579687 8.605880 4.881070 3.490957 7.420437 40 H 5.109478 7.161657 2.511445 5.648274 6.179719 41 H 4.072343 4.328925 4.902362 10.586843 4.387609 42 H 6.988068 5.959719 8.262316 14.807608 6.902118 43 H 6.628161 5.917604 7.425746 14.614082 6.839518 44 H 3.262654 3.967573 4.052662 10.891571 4.125047 45 H 2.527285 4.201077 2.745477 9.134494 3.762565 46 H 5.591099 6.853010 2.959151 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541556 7.684960 48 H 6.028995 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732633 4.781313 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850661 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323293 6.462117 6.129655 6.763748 22 C 9.166424 7.399308 7.522809 7.323884 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297706 6.772561 6.532890 6.569572 6.831101 25 C 7.331450 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185379 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200651 4.366722 3.844401 4.425718 4.666266 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364502 2.663455 1.921355 2.472200 3.049020 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697659 37 H 8.534698 6.468544 6.753672 6.299220 7.052491 38 H 9.997859 8.253976 8.482729 8.257849 8.857757 39 H 8.554387 7.242193 6.880389 7.045086 7.164572 40 H 6.797952 5.117163 4.578733 4.582197 4.736005 41 H 3.863581 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864076 5.049451 4.694523 5.099556 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308475 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758561 7.926615 7.031002 8.800450 7.105328 33 H 5.676883 7.564093 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765702 8.639047 13.542101 9.826071 44 H 3.359335 5.080120 4.953219 9.799769 6.063432 45 H 2.559072 3.872510 3.486172 8.044687 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649558 27 C 8.626992 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110764 9.076598 7.823985 32 H 7.864969 8.296959 8.020492 7.270356 6.782657 33 H 9.012682 9.970499 10.030217 9.139641 8.090987 34 H 5.029861 5.920571 5.767982 4.661201 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567898 7.305636 6.341102 42 H 11.858776 12.839064 12.658865 11.460851 10.359851 43 H 11.003304 12.152293 12.248397 11.207922 9.956678 44 H 7.009008 8.164335 8.484998 7.726769 6.498032 45 H 5.334355 6.431893 6.740049 6.042476 4.861823 46 H 6.414723 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412412 6.187819 6.973158 7.047652 33 H 3.029300 3.508522 3.875985 3.858784 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272374 9.073416 10.446798 11.099637 10.461932 38 H 9.975286 10.539643 11.924935 12.764268 12.310587 39 H 8.075292 8.096893 9.379058 10.520088 10.510199 40 H 5.840317 6.067430 7.410463 8.422174 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960289 4.030876 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985346 4.936069 0.000000 35 H 2.822180 7.099968 4.713913 3.478381 0.000000 36 H 7.829335 8.731691 8.488296 5.171524 5.219350 37 H 9.082477 8.325363 9.186830 5.558746 6.815432 38 H 10.966878 9.045851 10.806726 6.942833 8.936765 39 H 9.374315 7.323468 9.420885 4.961543 8.060675 40 H 7.073787 6.435389 7.515595 2.703068 5.604242 41 H 3.371247 5.057728 4.093718 3.176216 4.531418 42 H 3.392061 7.730289 4.620838 6.934220 6.071494 43 H 2.137771 7.852111 3.940479 6.552809 4.572806 44 H 2.797304 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613530 3.793067 2.552805 3.055600 46 H 4.260119 7.310130 6.158544 2.615641 3.063795 47 H 4.433353 8.529829 6.745891 3.862469 2.517341 48 H 3.079645 7.765029 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991649 7.243292 5.377503 42 H 11.087155 12.184160 13.834858 11.494649 9.442896 43 H 9.714902 11.114570 13.068603 11.478555 9.188257 44 H 5.966035 7.011613 8.965302 8.253385 6.074667 45 H 4.771272 5.428290 7.243952 6.627359 4.575170 46 H 5.814006 6.860874 8.424755 6.308693 3.967780 47 H 5.432694 7.011853 8.900488 7.515384 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014431 4.911441 4.844897 48 H 3.563075 5.188437 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677854303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133791405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1327 706. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000159 -0.000003038 -0.000001886 2 9 -0.000000484 -0.000001595 -0.000000967 3 9 0.000002155 0.000002635 0.000001268 4 8 0.000000612 0.000000796 0.000000208 5 7 -0.000002032 0.000000793 0.000000699 6 7 -0.000002125 0.000001390 0.000001373 7 7 -0.000002886 0.000002099 0.000001840 8 7 0.000000375 -0.000000880 -0.000000659 9 7 0.000000129 0.000001963 0.000001233 10 6 -0.000002709 0.000002281 0.000002000 11 6 -0.000002441 0.000001219 0.000001220 12 6 -0.000001470 -0.000000481 -0.000000009 13 6 0.000000217 -0.000000116 -0.000000155 14 6 0.000000740 -0.000001356 -0.000000907 15 6 0.000002312 -0.000001071 -0.000001071 16 6 0.000000319 -0.000001641 -0.000001163 17 6 -0.000000440 -0.000002503 -0.000001605 18 6 0.000000030 -0.000001414 -0.000000830 19 6 -0.000000030 0.000001483 0.000000740 20 6 0.000000042 -0.000000681 -0.000000371 21 6 -0.000000701 -0.000001039 -0.000000580 22 6 -0.000000435 -0.000000483 -0.000000198 23 6 0.000000039 0.000000700 0.000000522 24 6 0.000000764 0.000001077 0.000000683 25 6 0.000000814 0.000000358 0.000000124 26 6 0.000000501 0.000000181 0.000000066 27 6 0.000001239 0.000001260 0.000000544 28 6 0.000001369 0.000001582 0.000000851 29 6 0.000001151 0.000000875 0.000000319 30 6 0.000000508 -0.000000227 -0.000000250 31 6 0.000000069 -0.000000521 -0.000000326 32 1 -0.000002992 0.000003059 0.000002477 33 1 -0.000002282 0.000000693 0.000000890 34 1 0.000000563 0.000000390 0.000000287 35 1 0.000000344 -0.000001978 -0.000001332 36 1 -0.000000652 -0.000003158 -0.000001856 37 1 -0.000001308 -0.000001853 -0.000000974 38 1 -0.000001236 -0.000000662 -0.000000240 39 1 0.000001341 0.000001921 0.000000981 40 1 0.000001305 0.000000702 0.000000182 41 1 0.000001450 0.000001844 0.000000919 42 1 0.000001358 0.000001145 0.000000501 43 1 0.000000144 -0.000000814 -0.000000547 44 1 -0.000001826 -0.000001013 -0.000000365 45 1 -0.000001705 -0.000000576 -0.000000048 46 1 0.000002707 -0.000000434 -0.000000768 47 1 0.000002717 -0.000001953 -0.000001733 48 1 0.000002598 -0.000000959 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000043 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= -2.27D-11 DEPred=-6.23D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00239 0.00297 0.00346 0.00498 0.00658 Eigenvalues --- 0.00878 0.00969 0.01517 0.01599 0.01655 Eigenvalues --- 0.01813 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02286 0.02301 0.02457 Eigenvalues --- 0.02491 0.02576 0.03161 0.03423 0.04685 Eigenvalues --- 0.04814 0.04912 0.05266 0.05507 0.05557 Eigenvalues --- 0.05637 0.06047 0.06311 0.06724 0.07244 Eigenvalues --- 0.07298 0.08478 0.08492 0.09372 0.12689 Eigenvalues --- 0.15135 0.15694 0.15772 0.15915 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16033 0.16096 0.16164 0.16955 0.18517 Eigenvalues --- 0.19217 0.20783 0.21305 0.22011 0.22175 Eigenvalues --- 0.22723 0.22969 0.23439 0.23719 0.23967 Eigenvalues --- 0.24381 0.24737 0.24934 0.24977 0.25050 Eigenvalues --- 0.25199 0.25514 0.25820 0.26011 0.27428 Eigenvalues --- 0.27889 0.29005 0.29680 0.30189 0.30531 Eigenvalues --- 0.31890 0.33546 0.34383 0.34455 0.34569 Eigenvalues --- 0.34604 0.34806 0.34899 0.34971 0.35299 Eigenvalues --- 0.35362 0.35390 0.35426 0.35431 0.35464 Eigenvalues --- 0.35665 0.35914 0.36031 0.36616 0.37122 Eigenvalues --- 0.40790 0.41459 0.42203 0.42305 0.42883 Eigenvalues --- 0.43064 0.43771 0.45378 0.46360 0.46528 Eigenvalues --- 0.46772 0.46999 0.47237 0.47404 0.47758 Eigenvalues --- 0.48081 0.48306 0.49523 0.51360 0.52274 Eigenvalues --- 0.52842 0.54184 0.54887 0.56297 0.59468 Eigenvalues --- 0.63894 0.67545 1.25915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.46780495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38800711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 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 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.194070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984254 6.706262 2 9 0 -2.014387 10.796714 2.824218 3 9 0 2.463641 9.476479 0.054197 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083062 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924742 7 7 0 2.701048 12.489812 4.454100 8 7 0 -0.529424 7.361497 6.476579 9 7 0 3.815000 4.264347 11.912641 10 6 0 3.051112 11.699786 5.501919 11 6 0 1.454263 12.114832 4.224520 12 6 0 -0.144480 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387658 8.321986 4.372562 15 6 0 -1.376605 7.099722 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201417 7.296705 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016108 4.736558 11.211092 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089844 6.417365 10.052414 22 6 0 0.857285 5.852934 10.892013 23 6 0 2.034550 5.316106 10.349396 24 6 0 2.251874 5.351104 8.964616 25 6 0 1.295167 5.914844 8.134206 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203591 9.323566 2.033323 28 6 0 1.350488 9.800577 0.738711 29 6 0 0.394070 10.599763 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448234 2.145015 32 1 0 4.024322 11.735892 5.972620 33 1 0 0.793102 12.501572 3.462200 34 1 0 0.850102 7.942039 5.352279 35 1 0 -2.242516 8.956696 4.125364 36 1 0 -2.739546 7.104391 8.979593 37 1 0 -0.985669 6.851934 10.484635 38 1 0 0.697508 5.832513 11.965098 39 1 0 3.163849 4.934721 8.549104 40 1 0 1.454582 5.937088 7.061520 41 1 0 1.972572 8.706206 2.480964 42 1 0 0.543265 10.955759 -0.885247 43 1 0 -1.529947 11.547875 0.425554 44 1 0 -0.974899 11.057105 4.874058 45 1 0 -0.276501 10.078917 6.177713 46 1 0 -0.498329 6.482899 3.651045 47 1 0 -2.273690 6.494698 3.601345 48 1 0 -1.346455 7.412718 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796019 0.000000 5 N 5.414202 3.858131 5.491404 2.827826 0.000000 6 N 5.917871 5.159314 6.045370 3.047655 1.349146 7 N 7.604102 5.268626 5.338135 4.416499 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351493 9 N 9.344854 12.619548 13.023640 8.918791 10.073984 10 C 7.198370 5.800423 5.913197 3.990473 2.080810 11 C 6.559014 3.966083 5.036998 3.753283 1.344743 12 C 4.052464 3.005791 5.794370 2.422953 1.442423 13 C 4.016677 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744809 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200162 7.172789 2.922469 4.250481 17 C 1.714943 6.302271 9.520393 4.940306 5.874663 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134595 7.885956 9.077232 20 C 3.979970 7.583785 9.424358 4.683584 5.987957 21 C 4.700469 8.667721 10.763030 5.996161 6.959744 22 C 6.075080 9.888214 11.539875 6.874578 7.862191 23 C 6.759610 10.151810 11.112333 6.676526 7.915708 24 C 6.290313 9.249872 9.821362 5.529447 7.076598 25 C 4.973014 7.936106 8.907139 4.400270 6.065423 26 C 5.254802 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647255 3.572699 28 C 7.602491 4.082157 1.346369 4.033694 4.571830 29 C 7.848438 3.620342 2.355929 4.946533 5.045918 30 C 6.926559 2.346919 3.614125 4.796943 4.628591 31 C 5.593912 1.355657 4.073110 3.684525 3.622356 32 H 7.993135 6.874627 6.524447 4.708024 3.122810 33 H 6.729281 3.345976 4.853491 4.245972 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236522 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793045 37 H 4.426903 8.677647 11.295133 6.499863 7.202819 38 H 6.776671 10.749575 12.580432 7.893361 8.701756 39 H 7.115664 9.692854 9.658225 5.725045 7.416870 40 H 4.911199 7.321506 7.915054 3.567341 5.592960 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887259 4.508548 2.599744 5.991394 6.008600 43 H 7.368473 2.559787 4.514127 5.766984 5.365387 44 H 4.108772 2.313047 6.128050 3.364909 2.072401 45 H 3.472702 3.844660 6.735634 2.717750 2.046475 46 H 4.221851 4.646620 5.538240 2.604044 5.144142 47 H 3.518554 4.379327 6.626884 3.933247 5.938435 48 H 4.646064 3.475218 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389521 0.000000 9 N 9.081491 11.159255 7.616897 0.000000 10 C 1.321597 1.358164 5.708849 9.847164 0.000000 11 C 2.203400 1.322040 5.621475 11.238790 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466749 13 C 3.268458 4.342349 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156343 10.327310 6.707201 16 C 4.710356 6.397647 1.304286 8.879956 5.967917 17 C 5.995940 8.001182 2.305011 7.760186 7.316407 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152002 10.289274 6.471223 1.163349 9.004579 20 C 5.574100 7.803867 2.454857 5.389471 6.796531 21 C 6.461070 8.718073 3.724407 4.831536 7.646998 22 C 7.173932 9.428379 4.867728 3.509040 8.249343 23 C 7.105590 9.309177 5.075066 2.592284 8.079777 24 C 6.307125 8.456220 4.238823 3.509309 7.275632 25 C 5.491000 7.664847 2.858262 4.832211 6.593772 26 C 3.957315 4.230378 4.394375 11.253222 4.541353 27 C 4.286089 4.257658 5.157090 11.402459 4.592485 28 C 5.350236 4.781225 6.512012 12.711426 5.402525 29 C 6.050884 5.254151 7.185998 13.809727 6.094638 30 C 5.823031 5.227649 6.663083 13.695347 6.055398 31 C 4.846139 4.735501 5.331358 12.482890 5.329151 32 H 2.100622 2.150663 6.334501 9.547337 1.081666 33 H 3.230931 2.150410 6.103764 12.181695 3.146732 34 H 3.242912 4.991489 1.871943 8.084206 4.357465 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859855 8.892857 3.349004 7.722091 8.169676 37 H 6.823187 9.041288 4.065997 5.637484 8.038951 38 H 7.994270 10.234690 5.828121 3.490079 9.040853 39 H 6.579753 8.605965 4.881072 3.490956 7.420523 40 H 5.109548 7.161738 2.511449 5.648274 6.179802 41 H 4.072317 4.328928 4.902364 10.586840 4.387590 42 H 6.988040 5.959696 8.262317 14.807606 6.902085 43 H 6.628143 5.917580 7.425747 14.614082 6.839493 44 H 3.262657 3.967568 4.052658 10.891572 4.125047 45 H 2.527291 4.201077 2.745480 9.134495 3.762569 46 H 5.591096 6.853021 2.959145 9.580226 6.575726 47 H 6.617683 7.836874 3.472862 10.541548 7.684962 48 H 6.028986 6.810041 4.157529 11.270970 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162682 4.732622 4.781308 3.914690 4.691850 18 C 6.619402 4.331681 4.226572 3.661959 4.345279 19 C 10.280588 8.883288 8.850661 8.888979 9.228014 20 C 7.320901 5.299317 5.225560 4.916103 5.463684 21 C 8.295164 6.323273 6.462105 6.129651 6.763749 22 C 9.166417 7.399292 7.522799 7.323880 7.871964 23 C 9.169160 7.597752 7.555083 7.514609 7.902883 24 C 8.297753 6.772579 6.532900 6.569573 6.831091 25 C 7.331494 5.582450 5.284265 5.209783 5.523492 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135730 5.138187 30 C 4.200641 4.366722 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526466 4.801397 5.821326 34 H 4.364522 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081045 5.685921 5.840131 4.953269 5.697666 37 H 8.534659 6.468508 6.753651 6.299213 7.052495 38 H 9.997837 8.253952 8.482714 8.257844 8.857758 39 H 8.554455 7.242223 6.880406 7.045089 7.164559 40 H 6.798021 5.117200 4.578757 4.582201 4.735990 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318185 6.093942 5.431337 6.189490 6.109524 43 H 4.864062 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751142 8.693059 29 C 6.577131 8.977055 8.523975 12.809305 9.494952 30 C 5.864785 8.201887 7.933822 12.641657 9.044853 31 C 4.514004 6.830156 6.574578 11.406432 7.713090 32 H 6.758572 7.926626 7.031022 8.800498 7.105358 33 H 5.676881 7.564076 7.156314 11.192968 8.008634 34 H 2.412662 4.131634 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048574 9.603940 13.824430 10.567568 43 H 6.510080 8.765698 8.639045 13.542101 9.826070 44 H 3.359327 5.080103 4.953209 9.799768 6.063425 45 H 2.559073 3.872500 3.486168 8.044687 4.415593 46 H 2.756284 4.797774 4.168814 8.517939 5.050220 47 H 2.702939 4.532682 4.420993 9.432989 5.596840 48 H 3.435156 5.726848 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949208 7.849431 6.649569 27 C 8.626981 9.520588 9.268618 8.057430 6.989173 28 C 10.013278 10.904892 10.627496 9.395521 8.354359 29 C 10.780197 11.772947 11.622260 10.444068 9.319514 30 C 10.267451 11.363562 11.376868 10.291350 9.073676 31 C 8.911884 10.034644 10.110764 9.076608 7.823995 32 H 7.864973 8.296972 8.020536 7.270428 6.782723 33 H 9.012663 9.970488 10.030233 9.139682 8.091026 34 H 5.029850 5.920562 5.767982 4.661211 3.470838 35 H 6.797950 8.064096 8.383660 7.524507 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567896 7.305646 6.341114 42 H 11.858764 12.839053 12.658863 11.460860 10.359861 43 H 11.003293 12.152283 12.248396 11.207931 9.956687 44 H 7.008985 8.164317 8.484996 7.726782 6.498046 45 H 5.334333 6.431875 6.740048 6.042493 4.861842 46 H 6.414723 7.393656 7.255672 6.089221 4.861897 47 H 6.811127 7.960446 8.092354 7.110078 5.798258 48 H 7.818085 8.910452 8.888916 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412384 6.187781 6.973120 7.047623 33 H 3.029316 3.508549 3.876009 3.858797 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272353 9.073395 10.446777 11.099616 10.461912 38 H 9.975270 10.539626 11.924918 12.764252 12.310572 39 H 8.075310 8.096912 9.379076 10.520105 10.510216 40 H 5.840339 6.067454 7.410485 8.422195 8.265182 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030879 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330040 3.685504 4.786104 5.491262 5.257752 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985360 4.936090 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829331 8.731701 8.488274 5.171521 5.219350 37 H 9.082457 8.325343 9.186786 5.558728 6.815426 38 H 10.966863 9.045847 10.806700 6.942820 8.936761 39 H 9.374332 7.323565 9.420949 4.961560 8.060679 40 H 7.073807 6.435479 7.515658 2.703096 5.604247 41 H 3.371247 5.057701 4.093749 3.176215 4.531420 42 H 3.392062 7.730247 4.620850 6.934219 6.071495 43 H 2.137771 7.852083 3.940471 6.552809 4.572806 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260121 7.310131 6.158561 2.615636 3.063795 47 H 4.433353 8.529831 6.745896 3.862466 2.517341 48 H 3.079647 7.765019 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732026 9.991631 7.243312 5.377529 42 H 11.087153 12.184140 13.834841 11.494667 9.442917 43 H 9.714899 11.114550 13.068588 11.478572 9.188275 44 H 5.966016 7.011573 8.965274 8.253410 6.074697 45 H 4.771261 5.428252 7.243926 6.627387 4.575206 46 H 5.814012 6.860877 8.424755 6.308675 3.967759 47 H 5.432707 7.011869 8.900498 7.515363 5.117006 48 H 6.732086 8.111647 9.907444 8.018064 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523852 6.455180 6.092784 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678236607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134173542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1977 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2569 2483. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000298 -0.000002996 -0.000001850 2 9 -0.000000454 -0.000001601 -0.000000915 3 9 0.000002168 0.000002610 0.000001263 4 8 0.000000683 0.000000698 0.000000424 5 7 -0.000002065 0.000000754 0.000000924 6 7 -0.000002294 0.000001470 0.000001251 7 7 -0.000002720 0.000002238 0.000001902 8 7 0.000000364 -0.000000841 -0.000000685 9 7 0.000000117 0.000001969 0.000001220 10 6 -0.000002724 0.000002262 0.000001966 11 6 -0.000002455 0.000000948 0.000001115 12 6 -0.000001372 -0.000000315 -0.000000002 13 6 0.000000008 -0.000000138 -0.000000163 14 6 0.000000806 -0.000001228 -0.000000995 15 6 0.000002266 -0.000001149 -0.000001150 16 6 0.000000512 -0.000001722 -0.000001033 17 6 -0.000000335 -0.000002556 -0.000001572 18 6 0.000000065 -0.000001403 -0.000000886 19 6 0.000000154 0.000001375 0.000000930 20 6 0.000000013 -0.000000664 -0.000000508 21 6 -0.000000704 -0.000001079 -0.000000549 22 6 -0.000000752 -0.000000357 -0.000000116 23 6 0.000000125 0.000000671 0.000000412 24 6 0.000000789 0.000001114 0.000000516 25 6 0.000000744 0.000000447 0.000000120 26 6 0.000000500 0.000000163 -0.000000001 27 6 0.000001160 0.000001248 0.000000630 28 6 0.000001400 0.000001610 0.000000772 29 6 0.000001154 0.000000861 0.000000315 30 6 0.000000432 -0.000000221 -0.000000171 31 6 0.000000139 -0.000000535 -0.000000359 32 1 -0.000002988 0.000003062 0.000002493 33 1 -0.000002290 0.000000727 0.000000835 34 1 0.000000576 0.000000454 0.000000184 35 1 0.000000351 -0.000001971 -0.000001325 36 1 -0.000000729 -0.000003136 -0.000001880 37 1 -0.000001296 -0.000001915 -0.000000956 38 1 -0.000001243 -0.000000698 -0.000000203 39 1 0.000001389 0.000001940 0.000000974 40 1 0.000001346 0.000000708 0.000000229 41 1 0.000001453 0.000001849 0.000000903 42 1 0.000001364 0.000001147 0.000000480 43 1 0.000000154 -0.000000811 -0.000000547 44 1 -0.000001851 -0.000001017 -0.000000312 45 1 -0.000001703 -0.000000650 -0.000000123 46 1 0.000002716 -0.000000428 -0.000000757 47 1 0.000002730 -0.000001928 -0.000001718 48 1 0.000002597 -0.000000964 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 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= -1.27D-11 DEPred=-1.19D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00286 0.00324 0.00455 0.00732 Eigenvalues --- 0.00871 0.00964 0.01511 0.01596 0.01656 Eigenvalues --- 0.01813 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02289 0.02298 0.02460 Eigenvalues --- 0.02489 0.02552 0.03163 0.03427 0.04681 Eigenvalues --- 0.04813 0.04899 0.05268 0.05515 0.05565 Eigenvalues --- 0.05637 0.06055 0.06297 0.06742 0.07279 Eigenvalues --- 0.07331 0.08465 0.08507 0.09366 0.12717 Eigenvalues --- 0.15286 0.15707 0.15788 0.15924 0.15987 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16035 0.16092 0.16182 0.17028 0.18544 Eigenvalues --- 0.19308 0.20748 0.21319 0.22015 0.22151 Eigenvalues --- 0.22685 0.22970 0.23453 0.23714 0.23977 Eigenvalues --- 0.24378 0.24740 0.24931 0.24978 0.25050 Eigenvalues --- 0.25204 0.25513 0.25817 0.26000 0.27445 Eigenvalues --- 0.27878 0.29023 0.29687 0.30186 0.30556 Eigenvalues --- 0.31923 0.33541 0.34390 0.34455 0.34584 Eigenvalues --- 0.34605 0.34808 0.34906 0.34972 0.35299 Eigenvalues --- 0.35362 0.35390 0.35423 0.35429 0.35465 Eigenvalues --- 0.35666 0.35914 0.36035 0.36618 0.37143 Eigenvalues --- 0.40925 0.41464 0.42279 0.42328 0.42902 Eigenvalues --- 0.43010 0.43815 0.45379 0.46314 0.46547 Eigenvalues --- 0.46791 0.46996 0.47244 0.47441 0.47766 Eigenvalues --- 0.48093 0.48383 0.49507 0.51522 0.52330 Eigenvalues --- 0.52844 0.54177 0.54843 0.56303 0.59490 Eigenvalues --- 0.64052 0.67602 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.15097773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29396648D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.196754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463624 9.476464 0.054184 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108601 10.875452 5.924762 7 7 0 2.701076 12.489784 4.454107 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051120 11.699768 5.501941 11 6 0 1.454292 12.114812 4.224516 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874211 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417337 10.052411 22 6 0 0.857272 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251893 5.351146 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323561 2.033316 28 6 0 1.350475 9.800568 0.738702 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735871 5.972653 33 1 0 0.793143 12.501549 3.462183 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985698 6.851878 10.484630 38 1 0 0.697482 5.832465 11.965093 39 1 0 3.163882 4.934789 8.549112 40 1 0 1.454613 5.937147 7.061527 41 1 0 1.972562 8.706197 2.480954 42 1 0 0.543251 10.955752 -0.885255 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974891 11.057115 4.874055 45 1 0 -0.276503 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414211 3.858136 5.491416 2.827819 0.000000 6 N 5.917869 5.159319 6.045403 3.047659 1.349146 7 N 7.604111 5.268640 5.338147 4.416482 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351484 9 N 9.344855 12.619547 13.023643 8.918791 10.073968 10 C 7.198371 5.800433 5.913230 3.990467 2.080810 11 C 6.559028 3.966094 5.036993 3.753264 1.344743 12 C 4.052476 3.005788 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744802 3.803000 5.648879 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520393 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505260 12.134598 7.885956 9.077216 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667730 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539887 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915694 24 C 6.290315 9.249863 9.821353 5.529436 7.076562 25 C 4.973016 7.936097 8.907129 4.400257 6.065387 26 C 5.254805 2.375982 3.627868 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033695 4.571841 29 C 7.848438 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796944 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993131 6.874638 6.524492 4.708022 3.122810 33 H 6.729303 3.345989 4.853463 4.245948 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236512 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793053 37 H 4.426902 8.677665 11.295153 6.499883 7.202853 38 H 6.776670 10.749587 12.580450 7.893376 8.701776 39 H 7.115666 9.692838 9.658207 5.725025 7.416817 40 H 4.911203 7.321489 7.915031 3.567312 5.592902 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108791 2.313043 6.128051 3.364909 2.072402 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518542 4.379330 6.626875 3.933249 5.938434 48 H 4.646057 3.475219 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081465 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238763 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268463 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397641 1.304286 8.879957 5.967909 17 C 5.995934 8.001184 2.305011 7.760186 7.316401 18 C 5.206641 7.320436 1.376170 6.856126 6.510829 19 C 8.151977 10.289237 6.471224 1.163349 9.004541 20 C 5.574083 7.803849 2.454857 5.389471 6.796508 21 C 6.461075 8.718080 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867730 3.509040 8.249338 23 C 7.105567 9.309145 5.075067 2.592284 8.079743 24 C 6.307078 8.456160 4.238822 3.509310 7.275571 25 C 5.490953 7.664792 2.858260 4.832212 6.593715 26 C 3.957331 4.230383 4.394374 11.253223 4.541368 27 C 4.286114 4.257662 5.157089 11.402461 4.592507 28 C 5.350266 4.781238 6.512011 12.711429 5.402554 29 C 6.050911 5.254171 7.185997 13.809729 6.094669 30 C 5.823051 5.227670 6.663083 13.695347 6.055422 31 C 4.846153 4.735515 5.331357 12.482890 5.329168 32 H 2.100622 2.150663 6.334481 9.547287 1.081666 33 H 3.230931 2.150410 6.103755 12.181673 3.146732 34 H 3.242906 4.991468 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859850 8.892863 3.349004 7.722094 8.169672 37 H 6.823212 9.041321 4.066002 5.637483 8.038976 38 H 7.994283 10.234704 5.828124 3.490079 9.040862 39 H 6.579689 8.605881 4.881070 3.490957 7.420439 40 H 5.109480 7.161658 2.511445 5.648274 6.179721 41 H 4.072343 4.328925 4.902362 10.586843 4.387609 42 H 6.988068 5.959719 8.262316 14.807608 6.902118 43 H 6.628161 5.917604 7.425746 14.614082 6.839517 44 H 3.262654 3.967573 4.052662 10.891571 4.125047 45 H 2.527284 4.201077 2.745477 9.134494 3.762565 46 H 5.591100 6.853010 2.959151 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028996 6.810041 4.157533 11.270978 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850661 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323292 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169140 7.597751 7.555084 7.514611 7.902889 24 C 8.297707 6.772561 6.532891 6.569572 6.831101 25 C 7.331450 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185379 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200651 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364502 2.663455 1.921355 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685933 5.840135 4.953269 5.697660 37 H 8.534697 6.468543 6.753672 6.299220 7.052491 38 H 9.997858 8.253975 8.482729 8.257849 8.857757 39 H 8.554388 7.242193 6.880389 7.045086 7.164572 40 H 6.797953 5.117164 4.578734 4.582197 4.736005 41 H 3.863582 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864076 5.049451 4.694523 5.099556 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514004 6.830159 6.574580 11.406432 7.713091 32 H 6.758561 7.926614 7.031002 8.800450 7.105328 33 H 5.676883 7.564092 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542101 9.826071 44 H 3.359335 5.080119 4.953219 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949209 7.849422 6.649559 27 C 8.626992 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444059 9.319504 30 C 10.267462 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110764 9.076599 7.823985 32 H 7.864968 8.296958 8.020493 7.270357 6.782658 33 H 9.012681 9.970498 10.030217 9.139641 8.090987 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567898 7.305637 6.341103 42 H 11.858776 12.839064 12.658865 11.460852 10.359852 43 H 11.003304 12.152292 12.248397 11.207923 9.956678 44 H 7.009007 8.164334 8.484998 7.726769 6.498033 45 H 5.334354 6.431892 6.740049 6.042476 4.861823 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412412 6.187819 6.973158 7.047652 33 H 3.029300 3.508522 3.875985 3.858784 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009112 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019022 9.199554 37 H 8.272373 9.073416 10.446798 11.099636 10.461932 38 H 9.975285 10.539643 11.924935 12.764268 12.310587 39 H 8.075292 8.096893 9.379059 10.520088 10.510200 40 H 5.840318 6.067430 7.410464 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907889 4.960290 4.030876 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985347 4.936069 0.000000 35 H 2.822180 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731690 8.488295 5.171524 5.219349 37 H 9.082476 8.325362 9.186829 5.558746 6.815432 38 H 10.966878 9.045850 10.806725 6.942833 8.936765 39 H 9.374315 7.323470 9.420886 4.961544 8.060675 40 H 7.073788 6.435391 7.515596 2.703069 5.604243 41 H 3.371247 5.057728 4.093718 3.176216 4.531418 42 H 3.392061 7.730289 4.620838 6.934220 6.071494 43 H 2.137771 7.852111 3.940479 6.552809 4.572806 44 H 2.797305 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613530 3.793067 2.552805 3.055600 46 H 4.260119 7.310130 6.158544 2.615641 3.063795 47 H 4.433353 8.529829 6.745891 3.862468 2.517341 48 H 3.079646 7.765029 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991649 7.243293 5.377504 42 H 11.087154 12.184160 13.834857 11.494650 9.442897 43 H 9.714902 11.114569 13.068602 11.478556 9.188258 44 H 5.966034 7.011611 8.965301 8.253385 6.074668 45 H 4.771272 5.428289 7.243951 6.627359 4.575170 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011853 8.900488 7.515383 5.117031 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509778 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014432 4.911441 4.844896 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678001732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133938836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000127 -0.000003051 -0.000001877 2 9 -0.000000488 -0.000001596 -0.000000962 3 9 0.000002152 0.000002636 0.000001271 4 8 0.000000639 0.000000797 0.000000183 5 7 -0.000002171 0.000000825 0.000000627 6 7 -0.000001990 0.000001349 0.000001473 7 7 -0.000002960 0.000002026 0.000001872 8 7 0.000000391 -0.000000884 -0.000000667 9 7 0.000000043 0.000002013 0.000001156 10 6 -0.000002705 0.000002347 0.000001938 11 6 -0.000002283 0.000001299 0.000001214 12 6 -0.000001523 -0.000000562 -0.000000026 13 6 0.000000225 -0.000000114 -0.000000142 14 6 0.000000738 -0.000001364 -0.000000890 15 6 0.000002316 -0.000001057 -0.000001054 16 6 0.000000267 -0.000001620 -0.000001204 17 6 -0.000000436 -0.000002496 -0.000001628 18 6 0.000000007 -0.000001433 -0.000000746 19 6 0.000000364 0.000001252 0.000001083 20 6 0.000000044 -0.000000682 -0.000000349 21 6 -0.000000717 -0.000001017 -0.000000672 22 6 -0.000000633 -0.000000388 -0.000000134 23 6 -0.000000118 0.000000788 0.000000410 24 6 0.000000786 0.000001089 0.000000441 25 6 0.000000744 0.000000389 0.000000125 26 6 0.000000492 0.000000183 0.000000090 27 6 0.000001289 0.000001252 0.000000506 28 6 0.000001340 0.000001596 0.000000857 29 6 0.000001159 0.000000868 0.000000326 30 6 0.000000537 -0.000000233 -0.000000271 31 6 0.000000029 -0.000000489 -0.000000339 32 1 -0.000003018 0.000003054 0.000002470 33 1 -0.000002291 0.000000682 0.000000899 34 1 0.000000563 0.000000374 0.000000312 35 1 0.000000338 -0.000001972 -0.000001334 36 1 -0.000000635 -0.000003156 -0.000001870 37 1 -0.000001285 -0.000001862 -0.000000970 38 1 -0.000001210 -0.000000677 -0.000000197 39 1 0.000001385 0.000001895 0.000000998 40 1 0.000001315 0.000000697 0.000000190 41 1 0.000001449 0.000001841 0.000000925 42 1 0.000001354 0.000001143 0.000000512 43 1 0.000000143 -0.000000817 -0.000000542 44 1 -0.000001837 -0.000000995 -0.000000383 45 1 -0.000001703 -0.000000575 -0.000000023 46 1 0.000002708 -0.000000436 -0.000000769 47 1 0.000002716 -0.000001955 -0.000001734 48 1 0.000002599 -0.000000958 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001346 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 0.000000051 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= 4.23D-11 DEPred=-9.20D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00351 0.00507 0.00648 Eigenvalues --- 0.00878 0.00970 0.01520 0.01604 0.01656 Eigenvalues --- 0.01813 0.01902 0.02044 0.02065 0.02124 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02205 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02287 0.02304 0.02457 Eigenvalues --- 0.02491 0.02582 0.03163 0.03424 0.04685 Eigenvalues --- 0.04815 0.04917 0.05265 0.05507 0.05558 Eigenvalues --- 0.05637 0.06048 0.06317 0.06721 0.07240 Eigenvalues --- 0.07298 0.08471 0.08493 0.09372 0.12691 Eigenvalues --- 0.15139 0.15673 0.15775 0.15915 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16018 Eigenvalues --- 0.16033 0.16097 0.16166 0.16958 0.18520 Eigenvalues --- 0.19222 0.20794 0.21295 0.22011 0.22178 Eigenvalues --- 0.22734 0.22971 0.23438 0.23717 0.23967 Eigenvalues --- 0.24389 0.24740 0.24931 0.24976 0.25053 Eigenvalues --- 0.25208 0.25516 0.25820 0.26013 0.27454 Eigenvalues --- 0.27878 0.29043 0.29684 0.30187 0.30531 Eigenvalues --- 0.31897 0.33554 0.34386 0.34456 0.34573 Eigenvalues --- 0.34607 0.34808 0.34899 0.34970 0.35298 Eigenvalues --- 0.35362 0.35390 0.35418 0.35431 0.35464 Eigenvalues --- 0.35665 0.35915 0.36030 0.36627 0.37117 Eigenvalues --- 0.41100 0.41472 0.42175 0.42308 0.42878 Eigenvalues --- 0.43087 0.43782 0.45379 0.46197 0.46505 Eigenvalues --- 0.46765 0.46949 0.47237 0.47403 0.47762 Eigenvalues --- 0.48107 0.48301 0.49505 0.51284 0.52245 Eigenvalues --- 0.52922 0.54194 0.54904 0.56293 0.59438 Eigenvalues --- 0.63859 0.67531 1.25954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.38375825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38656401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 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-0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.395436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984255 6.706263 2 9 0 -2.014387 10.796713 2.824217 3 9 0 2.463642 9.476480 0.054197 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083061 11.159944 5.095571 6 7 0 2.108605 10.875458 5.924742 7 7 0 2.701046 12.489814 4.454100 8 7 0 -0.529424 7.361496 6.476579 9 7 0 3.814999 4.264344 11.912640 10 6 0 3.051111 11.699789 5.501919 11 6 0 1.454261 12.114833 4.224520 12 6 0 -0.144481 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387657 8.321986 4.372562 15 6 0 -1.376604 7.099721 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201416 7.296706 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016108 4.736556 11.211092 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089843 6.417368 10.052414 22 6 0 0.857286 5.852936 10.892013 23 6 0 2.034550 5.316105 10.349395 24 6 0 2.251872 5.351101 8.964616 25 6 0 1.295165 5.914841 8.134206 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203592 9.323566 2.033324 28 6 0 1.350489 9.800577 0.738712 29 6 0 0.394070 10.599764 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448233 2.145015 32 1 0 4.024321 11.735895 5.972619 33 1 0 0.793099 12.501573 3.462200 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242516 8.956696 4.125363 36 1 0 -2.739546 7.104393 8.979594 37 1 0 -0.985666 6.851939 10.484636 38 1 0 0.697510 5.832517 11.965098 39 1 0 3.163846 4.934715 8.549103 40 1 0 1.454580 5.937083 7.061520 41 1 0 1.972573 8.706206 2.480964 42 1 0 0.543266 10.955760 -0.885247 43 1 0 -1.529947 11.547875 0.425554 44 1 0 -0.974900 11.057104 4.874058 45 1 0 -0.276500 10.078917 6.177713 46 1 0 -0.498328 6.482899 3.651046 47 1 0 -2.273689 6.494697 3.601345 48 1 0 -1.346454 7.412718 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621998 4.241503 4.796019 0.000000 5 N 5.414201 3.858131 5.491403 2.827826 0.000000 6 N 5.917870 5.159313 6.045369 3.047656 1.349146 7 N 7.604100 5.268625 5.338135 4.416500 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351494 9 N 9.344855 12.619549 13.023640 8.918791 10.073987 10 C 7.198369 5.800422 5.913196 3.990474 2.080810 11 C 6.559012 3.966082 5.036998 3.753284 1.344743 12 C 4.052463 3.005791 5.794370 2.422953 1.442423 13 C 4.016676 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744810 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520393 4.940306 5.874662 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134595 7.885956 9.077234 20 C 3.979970 7.583785 9.424358 4.683584 5.987958 21 C 4.700469 8.667720 10.763029 5.996160 6.959743 22 C 6.075080 9.888214 11.539874 6.874577 7.862191 23 C 6.759610 10.151811 11.112333 6.676526 7.915709 24 C 6.290313 9.249873 9.821362 5.529448 7.076601 25 C 4.973014 7.936107 8.907140 4.400271 6.065426 26 C 5.254802 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647256 3.572698 28 C 7.602490 4.082157 1.346369 4.033695 4.571829 29 C 7.848437 3.620342 2.355929 4.946533 5.045917 30 C 6.926559 2.346919 3.614125 4.796943 4.628590 31 C 5.593912 1.355657 4.073110 3.684525 3.622356 32 H 7.993135 6.874627 6.524446 4.708025 3.122810 33 H 6.729279 3.345975 4.853492 4.245973 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236523 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214412 10.600126 6.001662 6.793044 37 H 4.426903 8.677645 11.295131 6.499861 7.202816 38 H 6.776672 10.749574 12.580431 7.893360 8.701754 39 H 7.115664 9.692855 9.658227 5.725046 7.416875 40 H 4.911199 7.321507 7.915056 3.567344 5.592965 41 H 6.561677 4.514852 2.593004 2.248524 3.694351 42 H 8.887258 4.508549 2.599744 5.991394 6.008599 43 H 7.368472 2.559788 4.514126 5.766984 5.365386 44 H 4.108770 2.313047 6.128051 3.364909 2.072401 45 H 3.472701 3.844661 6.735634 2.717750 2.046475 46 H 4.221852 4.646620 5.538241 2.604044 5.144142 47 H 3.518556 4.379327 6.626884 3.933247 5.938435 48 H 4.646065 3.475219 4.927557 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389523 0.000000 9 N 9.081494 11.159259 7.616897 0.000000 10 C 1.321597 1.358164 5.708851 9.847168 0.000000 11 C 2.203400 1.322039 5.621476 11.238792 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466749 13 C 3.268458 4.342349 2.936243 9.932593 4.233657 14 C 4.599275 5.839087 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156342 10.327310 6.707201 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995940 8.001181 2.305011 7.760186 7.316407 18 C 5.206654 7.320447 1.376170 6.856125 6.510845 19 C 8.152005 10.289277 6.471223 1.163349 9.004583 20 C 5.574102 7.803869 2.454857 5.389471 6.796533 21 C 6.461070 8.718073 3.724407 4.831536 7.646998 22 C 7.173933 9.428379 4.867728 3.509041 8.249344 23 C 7.105593 9.309180 5.075066 2.592284 8.079780 24 C 6.307129 8.456225 4.238823 3.509310 7.275637 25 C 5.491005 7.664852 2.858262 4.832212 6.593778 26 C 3.957314 4.230378 4.394375 11.253222 4.541353 27 C 4.286088 4.257658 5.157090 11.402459 4.592484 28 C 5.350235 4.781225 6.512013 12.711427 5.402524 29 C 6.050883 5.254150 7.185998 13.809727 6.094637 30 C 5.823030 5.227648 6.663083 13.695347 6.055397 31 C 4.846138 4.735500 5.331358 12.482890 5.329150 32 H 2.100622 2.150663 6.334503 9.547342 1.081666 33 H 3.230931 2.150410 6.103764 12.181698 3.146732 34 H 3.242913 4.991490 1.871943 8.084206 4.357466 35 H 5.084453 6.085211 3.317764 10.924895 6.118982 36 H 6.859855 8.892856 3.349004 7.722091 8.169675 37 H 6.823185 9.041286 4.065996 5.637484 8.038948 38 H 7.994269 10.234689 5.828120 3.490079 9.040852 39 H 6.579760 8.605973 4.881073 3.490956 7.420531 40 H 5.109555 7.161745 2.511449 5.648275 6.179809 41 H 4.072316 4.328929 4.902364 10.586840 4.387590 42 H 6.988038 5.959695 8.262317 14.807606 6.902083 43 H 6.628142 5.917578 7.425747 14.614083 6.839492 44 H 3.262657 3.967568 4.052658 10.891572 4.125047 45 H 2.527291 4.201077 2.745481 9.134495 3.762569 46 H 5.591097 6.853022 2.959145 9.580225 6.575727 47 H 6.617683 7.836874 3.472862 10.541547 7.684962 48 H 6.028986 6.810041 4.157529 11.270969 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953148 2.505732 1.501883 2.481030 17 C 7.162681 4.732621 4.781308 3.914690 4.691850 18 C 6.619403 4.331681 4.226572 3.661959 4.345279 19 C 10.280590 8.883289 8.850661 8.888979 9.228014 20 C 7.320902 5.299317 5.225560 4.916103 5.463684 21 C 8.295163 6.323272 6.462104 6.129650 6.763748 22 C 9.166417 7.399291 7.522798 7.323880 7.871964 23 C 9.169163 7.597753 7.555083 7.514609 7.902882 24 C 8.297757 6.772581 6.532901 6.569573 6.831090 25 C 7.331498 5.582452 5.284266 5.209783 5.523491 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631773 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697697 29 C 4.494176 5.048796 4.347016 5.135730 5.138187 30 C 4.200640 4.366722 3.844402 4.425719 4.666270 31 C 3.551995 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595792 7.552556 33 H 1.080664 2.847614 3.526466 4.801396 5.821326 34 H 4.364523 2.663457 1.921355 2.472200 3.049015 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081043 5.685920 5.840130 4.953269 5.697667 37 H 8.534656 6.468505 6.753649 6.299213 7.052495 38 H 9.997836 8.253950 8.482713 8.257844 8.857758 39 H 8.554461 7.242226 6.880408 7.045089 7.164557 40 H 6.798026 5.117203 4.578759 4.582201 4.735988 41 H 3.863596 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093942 5.431337 6.189490 6.109525 43 H 4.864060 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760433 2.481917 3.717154 1.402991 26 C 3.850544 6.217396 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201887 7.933822 12.641658 9.044853 31 C 4.514004 6.830155 6.574578 11.406432 7.713090 32 H 6.758573 7.926626 7.031023 8.800503 7.105360 33 H 5.676881 7.564075 7.156314 11.192971 8.008634 34 H 2.412662 4.131633 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824475 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765698 8.639045 13.542102 9.826070 44 H 3.359326 5.080101 4.953208 9.799769 6.063425 45 H 2.559073 3.872499 3.486167 8.044687 4.415593 46 H 2.756284 4.797775 4.168814 8.517938 5.050219 47 H 2.702940 4.532683 4.420993 9.432988 5.596839 48 H 3.435156 5.726848 5.396892 10.189275 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949208 7.849432 6.649570 27 C 8.626980 9.520587 9.268618 8.057430 6.989174 28 C 10.013277 10.904891 10.627496 9.395522 8.354360 29 C 10.780196 11.772946 11.622260 10.444068 9.319515 30 C 10.267451 11.363562 11.376868 10.291351 9.073677 31 C 8.911883 10.034643 10.110764 9.076608 7.823996 32 H 7.864974 8.296973 8.020540 7.270435 6.782729 33 H 9.012661 9.970487 10.030235 9.139685 8.091029 34 H 5.029849 5.920562 5.767982 4.661212 3.470840 35 H 6.797950 8.064096 8.383660 7.524507 6.151332 36 H 2.940046 4.261537 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878741 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567896 7.305647 6.341115 42 H 11.858763 12.839053 12.658863 11.460861 10.359862 43 H 11.003292 12.152283 12.248397 11.207932 9.956688 44 H 7.008984 8.164316 8.484997 7.726784 6.498048 45 H 5.334331 6.431874 6.740049 6.042494 4.861844 46 H 6.414723 7.393656 7.255671 6.089219 4.861895 47 H 6.811127 7.960446 8.092353 7.110076 5.798256 48 H 7.818085 8.910451 8.888915 7.764443 6.488283 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412383 6.187780 6.973119 7.047622 33 H 3.029316 3.508549 3.876010 3.858797 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272351 9.073394 10.446776 11.099614 10.461910 38 H 9.975269 10.539625 11.924917 12.764250 12.310570 39 H 8.075311 8.096913 9.379078 10.520107 10.510218 40 H 5.840341 6.067456 7.410487 8.422196 8.265183 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030879 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330041 3.685505 4.786105 5.491263 5.257752 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985361 4.936091 0.000000 35 H 2.822180 7.099968 4.713905 3.478381 0.000000 36 H 7.829331 8.731701 8.488272 5.171521 5.219350 37 H 9.082455 8.325341 9.186783 5.558727 6.815425 38 H 10.966862 9.045847 10.806698 6.942819 8.936760 39 H 9.374333 7.323575 9.420954 4.961562 8.060680 40 H 7.073808 6.435487 7.515662 2.703099 5.604247 41 H 3.371247 5.057701 4.093750 3.176215 4.531420 42 H 3.392061 7.730245 4.620850 6.934219 6.071495 43 H 2.137771 7.852081 3.940470 6.552809 4.572806 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260122 7.310131 6.158562 2.615636 3.063795 47 H 4.433353 8.529831 6.745895 3.862465 2.517341 48 H 3.079647 7.765019 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726972 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732024 9.991630 7.243314 5.377532 42 H 11.087153 12.184138 13.834839 11.494668 9.442919 43 H 9.714899 11.114549 13.068587 11.478573 9.188276 44 H 5.966014 7.011570 8.965273 8.253413 6.074699 45 H 4.771259 5.428249 7.243924 6.627389 4.575209 46 H 5.814012 6.860877 8.424754 6.308673 3.967757 47 H 5.432708 7.011870 8.900499 7.515361 5.117004 48 H 6.732087 8.111647 9.907444 8.018062 5.634618 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523853 6.455181 6.092784 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911436 4.844901 48 H 3.563079 5.188444 4.586216 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677962949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133899869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000326 -0.000002989 -0.000001845 2 9 -0.000000441 -0.000001602 -0.000000924 3 9 0.000002186 0.000002606 0.000001250 4 8 0.000000682 0.000000704 0.000000417 5 7 -0.000002055 0.000000776 0.000000934 6 7 -0.000002301 0.000001489 0.000001227 7 7 -0.000002692 0.000002265 0.000001877 8 7 0.000000336 -0.000000833 -0.000000682 9 7 0.000000116 0.000001970 0.000001218 10 6 -0.000002732 0.000002219 0.000002005 11 6 -0.000002510 0.000000901 0.000001132 12 6 -0.000001349 -0.000000312 -0.000000011 13 6 0.000000001 -0.000000115 -0.000000173 14 6 0.000000812 -0.000001224 -0.000000999 15 6 0.000002263 -0.000001143 -0.000001145 16 6 0.000000550 -0.000001753 -0.000001013 17 6 -0.000000333 -0.000002557 -0.000001581 18 6 0.000000088 -0.000001401 -0.000000910 19 6 0.000000108 0.000001404 0.000000891 20 6 0.000000016 -0.000000663 -0.000000507 21 6 -0.000000693 -0.000001085 -0.000000566 22 6 -0.000000700 -0.000000383 -0.000000123 23 6 0.000000113 0.000000677 0.000000406 24 6 0.000000785 0.000001111 0.000000560 25 6 0.000000742 0.000000447 0.000000138 26 6 0.000000503 0.000000158 -0.000000010 27 6 0.000001151 0.000001248 0.000000642 28 6 0.000001381 0.000001609 0.000000795 29 6 0.000001162 0.000000864 0.000000300 30 6 0.000000428 -0.000000222 -0.000000160 31 6 0.000000136 -0.000000545 -0.000000345 32 1 -0.000002975 0.000003068 0.000002495 33 1 -0.000002290 0.000000738 0.000000830 34 1 0.000000577 0.000000446 0.000000190 35 1 0.000000351 -0.000001972 -0.000001325 36 1 -0.000000734 -0.000003136 -0.000001871 37 1 -0.000001302 -0.000001916 -0.000000950 38 1 -0.000001241 -0.000000701 -0.000000209 39 1 0.000001384 0.000001944 0.000000981 40 1 0.000001349 0.000000708 0.000000231 41 1 0.000001450 0.000001851 0.000000900 42 1 0.000001363 0.000001149 0.000000477 43 1 0.000000151 -0.000000809 -0.000000548 44 1 -0.000001850 -0.000001021 -0.000000310 45 1 -0.000001698 -0.000000644 -0.000000134 46 1 0.000002716 -0.000000427 -0.000000757 47 1 0.000002729 -0.000001932 -0.000001719 48 1 0.000002597 -0.000000966 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 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= -4.82D-11 DEPred=-1.40D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00285 0.00324 0.00454 0.00734 Eigenvalues --- 0.00871 0.00964 0.01515 0.01599 0.01656 Eigenvalues --- 0.01814 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02301 0.02460 Eigenvalues --- 0.02490 0.02557 0.03165 0.03427 0.04681 Eigenvalues --- 0.04813 0.04901 0.05268 0.05516 0.05565 Eigenvalues --- 0.05637 0.06056 0.06298 0.06743 0.07282 Eigenvalues --- 0.07330 0.08464 0.08510 0.09366 0.12720 Eigenvalues --- 0.15293 0.15694 0.15788 0.15928 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16037 0.16093 0.16183 0.17048 0.18555 Eigenvalues --- 0.19313 0.20746 0.21310 0.22014 0.22147 Eigenvalues --- 0.22679 0.22968 0.23453 0.23717 0.23978 Eigenvalues --- 0.24384 0.24741 0.24932 0.24978 0.25054 Eigenvalues --- 0.25205 0.25516 0.25816 0.26005 0.27467 Eigenvalues --- 0.27878 0.29057 0.29691 0.30184 0.30564 Eigenvalues --- 0.31917 0.33548 0.34390 0.34455 0.34585 Eigenvalues --- 0.34607 0.34809 0.34905 0.34974 0.35299 Eigenvalues --- 0.35363 0.35390 0.35420 0.35430 0.35466 Eigenvalues --- 0.35666 0.35914 0.36035 0.36626 0.37147 Eigenvalues --- 0.41057 0.41461 0.42234 0.42313 0.42887 Eigenvalues --- 0.43130 0.43797 0.45379 0.46278 0.46533 Eigenvalues --- 0.46793 0.46989 0.47248 0.47431 0.47768 Eigenvalues --- 0.48121 0.48400 0.49499 0.51495 0.52319 Eigenvalues --- 0.52929 0.54199 0.54832 0.56300 0.59492 Eigenvalues --- 0.64049 0.67602 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.64788117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30071548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.096826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463624 9.476463 0.054183 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108600 10.875452 5.924762 7 7 0 2.701077 12.489783 4.454107 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051120 11.699769 5.501941 11 6 0 1.454292 12.114811 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874211 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417337 10.052411 22 6 0 0.857271 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351146 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800568 0.738702 29 6 0 0.394058 10.599758 0.128396 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735871 5.972654 33 1 0 0.793143 12.501548 3.462182 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985698 6.851878 10.484630 38 1 0 0.697482 5.832465 11.965093 39 1 0 3.163883 4.934789 8.549112 40 1 0 1.454613 5.937148 7.061527 41 1 0 1.972562 8.706197 2.480954 42 1 0 0.543251 10.955752 -0.885255 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974891 11.057115 4.874055 45 1 0 -0.276503 10.078920 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414211 3.858136 5.491416 2.827819 0.000000 6 N 5.917869 5.159319 6.045404 3.047660 1.349146 7 N 7.604111 5.268640 5.338147 4.416481 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351484 9 N 9.344855 12.619547 13.023644 8.918792 10.073968 10 C 7.198370 5.800433 5.913231 3.990467 2.080810 11 C 6.559028 3.966094 5.036993 3.753264 1.344743 12 C 4.052476 3.005788 5.794375 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985707 5.900305 2.441653 3.831605 15 C 3.744802 3.803001 5.648879 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520392 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134599 7.885957 9.077217 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667730 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539887 6.874588 7.862200 23 C 6.759611 10.151810 11.112336 6.676527 7.915694 24 C 6.290315 9.249863 9.821353 5.529436 7.076562 25 C 4.973016 7.936097 8.907129 4.400257 6.065387 26 C 5.254805 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033695 4.571842 29 C 7.848438 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796944 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993131 6.874638 6.524492 4.708022 3.122810 33 H 6.729303 3.345989 4.853462 4.245947 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236512 35 H 2.858949 2.265104 6.244394 3.361204 4.105494 36 H 2.451055 7.214417 10.600126 6.001665 6.793053 37 H 4.426902 8.677665 11.295154 6.499883 7.202854 38 H 6.776670 10.749587 12.580451 7.893376 8.701777 39 H 7.115667 9.692838 9.658207 5.725025 7.416817 40 H 4.911203 7.321489 7.915031 3.567312 5.592902 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887258 4.508549 2.599744 5.991394 6.008613 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108791 2.313043 6.128051 3.364909 2.072403 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518542 4.379330 6.626875 3.933249 5.938434 48 H 4.646057 3.475220 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389505 0.000000 9 N 9.081466 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847125 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707202 16 C 4.710349 6.397641 1.304286 8.879957 5.967909 17 C 5.995933 8.001184 2.305011 7.760187 7.316401 18 C 5.206641 7.320436 1.376170 6.856126 6.510829 19 C 8.151977 10.289238 6.471224 1.163349 9.004541 20 C 5.574083 7.803849 2.454857 5.389472 6.796508 21 C 6.461075 8.718080 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867731 3.509041 8.249338 23 C 7.105567 9.309145 5.075067 2.592284 8.079743 24 C 6.307078 8.456160 4.238822 3.509310 7.275571 25 C 5.490953 7.664791 2.858260 4.832212 6.593715 26 C 3.957331 4.230383 4.394375 11.253223 4.541368 27 C 4.286115 4.257662 5.157089 11.402461 4.592507 28 C 5.350266 4.781238 6.512011 12.711430 5.402555 29 C 6.050911 5.254171 7.185997 13.809729 6.094669 30 C 5.823051 5.227669 6.663083 13.695348 6.055423 31 C 4.846154 4.735515 5.331357 12.482890 5.329168 32 H 2.100622 2.150663 6.334481 9.547288 1.081666 33 H 3.230931 2.150410 6.103755 12.181673 3.146732 34 H 3.242906 4.991468 1.871942 8.084207 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859850 8.892863 3.349004 7.722094 8.169671 37 H 6.823213 9.041321 4.066002 5.637483 8.038976 38 H 7.994283 10.234705 5.828124 3.490079 9.040863 39 H 6.579689 8.605881 4.881070 3.490957 7.420439 40 H 5.109480 7.161658 2.511445 5.648274 6.179720 41 H 4.072344 4.328925 4.902362 10.586843 4.387610 42 H 6.988069 5.959719 8.262316 14.807608 6.902118 43 H 6.628161 5.917603 7.425747 14.614083 6.839518 44 H 3.262654 3.967573 4.052661 10.891571 4.125047 45 H 2.527284 4.201077 2.745477 9.134494 3.762564 46 H 5.591100 6.853010 2.959150 9.580237 6.575724 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028996 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850662 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323292 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169140 7.597751 7.555084 7.514611 7.902889 24 C 8.297707 6.772561 6.532891 6.569572 6.831101 25 C 7.331450 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185378 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200650 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364502 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685932 5.840135 4.953269 5.697660 37 H 8.534697 6.468543 6.753672 6.299220 7.052491 38 H 9.997858 8.253975 8.482729 8.257849 8.857757 39 H 8.554388 7.242193 6.880389 7.045087 7.164572 40 H 6.797953 5.117164 4.578734 4.582197 4.736005 41 H 3.863581 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864076 5.049451 4.694523 5.099556 5.379664 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514004 6.830159 6.574580 11.406432 7.713091 32 H 6.758561 7.926614 7.031002 8.800451 7.105328 33 H 5.676883 7.564092 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826072 44 H 3.359335 5.080119 4.953218 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649559 27 C 8.626993 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444059 9.319505 30 C 10.267462 11.363572 11.376868 10.291342 9.073666 31 C 8.911895 10.034653 10.110765 9.076599 7.823985 32 H 7.864968 8.296959 8.020493 7.270357 6.782658 33 H 9.012681 9.970499 10.030217 9.139641 8.090987 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567898 7.305637 6.341103 42 H 11.858776 12.839064 12.658865 11.460852 10.359852 43 H 11.003304 12.152293 12.248397 11.207923 9.956679 44 H 7.009007 8.164334 8.484998 7.726769 6.498032 45 H 5.334354 6.431892 6.740048 6.042476 4.861822 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412413 6.187820 6.973159 7.047652 33 H 3.029299 3.508521 3.875984 3.858783 3.417015 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019021 9.199554 37 H 8.272374 9.073416 10.446798 11.099636 10.461932 38 H 9.975286 10.539643 11.924935 12.764268 12.310587 39 H 8.075293 8.096894 9.379059 10.520088 10.510200 40 H 5.840318 6.067430 7.410464 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960290 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257748 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985347 4.936069 0.000000 35 H 2.822180 7.099968 4.713912 3.478381 0.000000 36 H 7.829334 8.731690 8.488295 5.171524 5.219349 37 H 9.082477 8.325362 9.186829 5.558746 6.815432 38 H 10.966878 9.045850 10.806725 6.942833 8.936765 39 H 9.374315 7.323470 9.420886 4.961544 8.060675 40 H 7.073788 6.435391 7.515596 2.703069 5.604243 41 H 3.371247 5.057729 4.093718 3.176216 4.531418 42 H 3.392061 7.730289 4.620838 6.934220 6.071494 43 H 2.137771 7.852111 3.940478 6.552809 4.572806 44 H 2.797305 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613529 3.793067 2.552804 3.055600 46 H 4.260119 7.310130 6.158543 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079646 7.765029 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991649 7.243293 5.377504 42 H 11.087154 12.184160 13.834858 11.494650 9.442897 43 H 9.714902 11.114570 13.068603 11.478556 9.188258 44 H 5.966033 7.011611 8.965300 8.253385 6.074668 45 H 4.771271 5.428289 7.243951 6.627359 4.575170 46 H 5.814007 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011853 8.900488 7.515383 5.117031 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509778 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014432 4.911441 4.844896 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677818703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133755808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1278 220. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000172 -0.000003042 -0.000001902 2 9 -0.000000466 -0.000001601 -0.000000970 3 9 0.000002167 0.000002630 0.000001255 4 8 0.000000615 0.000000801 0.000000177 5 7 -0.000002050 0.000000891 0.000000625 6 7 -0.000002053 0.000001399 0.000001378 7 7 -0.000002965 0.000002153 0.000001722 8 7 0.000000312 -0.000000872 -0.000000623 9 7 0.000000079 0.000001992 0.000001186 10 6 -0.000002728 0.000002177 0.000002125 11 6 -0.000002417 0.000001178 0.000001266 12 6 -0.000001489 -0.000000542 -0.000000023 13 6 0.000000246 -0.000000076 -0.000000170 14 6 0.000000726 -0.000001368 -0.000000894 15 6 0.000002329 -0.000001048 -0.000001048 16 6 0.000000345 -0.000001647 -0.000001174 17 6 -0.000000416 -0.000002505 -0.000001608 18 6 0.000000068 -0.000001425 -0.000000838 19 6 0.000000198 0.000001350 0.000000938 20 6 0.000000034 -0.000000683 -0.000000353 21 6 -0.000000701 -0.000001026 -0.000000661 22 6 -0.000000526 -0.000000443 -0.000000160 23 6 -0.000000078 0.000000765 0.000000465 24 6 0.000000770 0.000001093 0.000000531 25 6 0.000000764 0.000000374 0.000000144 26 6 0.000000487 0.000000185 0.000000086 27 6 0.000001257 0.000001259 0.000000533 28 6 0.000001340 0.000001580 0.000000886 29 6 0.000001160 0.000000878 0.000000298 30 6 0.000000520 -0.000000228 -0.000000257 31 6 0.000000043 -0.000000516 -0.000000298 32 1 -0.000002973 0.000003080 0.000002472 33 1 -0.000002254 0.000000682 0.000000909 34 1 0.000000577 0.000000363 0.000000322 35 1 0.000000333 -0.000001974 -0.000001336 36 1 -0.000000644 -0.000003164 -0.000001852 37 1 -0.000001307 -0.000001864 -0.000000969 38 1 -0.000001225 -0.000000681 -0.000000223 39 1 0.000001370 0.000001917 0.000000998 40 1 0.000001315 0.000000710 0.000000189 41 1 0.000001447 0.000001844 0.000000916 42 1 0.000001354 0.000001143 0.000000507 43 1 0.000000141 -0.000000814 -0.000000546 44 1 -0.000001834 -0.000001002 -0.000000388 45 1 -0.000001709 -0.000000566 -0.000000039 46 1 0.000002700 -0.000000433 -0.000000772 47 1 0.000002710 -0.000001962 -0.000001736 48 1 0.000002598 -0.000000961 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000041 Search for a local minimum. Step number 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= -1.00D-11 DEPred=-1.10D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00337 0.00475 0.00674 Eigenvalues --- 0.00876 0.00967 0.01519 0.01603 0.01655 Eigenvalues --- 0.01814 0.01902 0.02044 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02304 0.02458 Eigenvalues --- 0.02491 0.02576 0.03165 0.03424 0.04684 Eigenvalues --- 0.04818 0.04904 0.05266 0.05513 0.05560 Eigenvalues --- 0.05637 0.06053 0.06308 0.06725 0.07266 Eigenvalues --- 0.07302 0.08480 0.08496 0.09373 0.12698 Eigenvalues --- 0.15161 0.15712 0.15776 0.15920 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16035 0.16099 0.16167 0.16967 0.18527 Eigenvalues --- 0.19263 0.20761 0.21315 0.22014 0.22176 Eigenvalues --- 0.22716 0.22969 0.23439 0.23725 0.23972 Eigenvalues --- 0.24396 0.24739 0.24932 0.24977 0.25056 Eigenvalues --- 0.25204 0.25517 0.25822 0.26015 0.27488 Eigenvalues --- 0.27902 0.29086 0.29692 0.30197 0.30540 Eigenvalues --- 0.31921 0.33571 0.34393 0.34455 0.34582 Eigenvalues --- 0.34606 0.34810 0.34898 0.34973 0.35300 Eigenvalues --- 0.35363 0.35390 0.35422 0.35431 0.35464 Eigenvalues --- 0.35666 0.35914 0.36029 0.36633 0.37134 Eigenvalues --- 0.41073 0.41478 0.42184 0.42306 0.42904 Eigenvalues --- 0.43112 0.43774 0.45379 0.46312 0.46513 Eigenvalues --- 0.46778 0.46982 0.47240 0.47418 0.47765 Eigenvalues --- 0.48184 0.48319 0.49516 0.51403 0.52279 Eigenvalues --- 0.52936 0.54216 0.54928 0.56307 0.59527 Eigenvalues --- 0.63901 0.67531 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.28917554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38596117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-7.600922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984253 6.706262 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463639 9.476476 0.054195 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083064 11.159944 5.095572 6 7 0 2.108606 10.875456 5.924743 7 7 0 2.701052 12.489808 4.454099 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815001 4.264349 11.912641 10 6 0 3.051114 11.699785 5.501919 11 6 0 1.454267 12.114830 4.224518 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376607 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296703 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736559 11.211093 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089848 6.417358 10.052414 22 6 0 0.857282 5.852927 10.892012 23 6 0 2.034550 5.316107 10.349396 24 6 0 2.251878 5.351112 8.964618 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394068 10.599762 0.128401 30 6 0 -0.749451 10.926330 0.851614 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024324 11.735890 5.972621 33 1 0 0.793106 12.501570 3.462197 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125365 36 1 0 -2.739548 7.104388 8.979592 37 1 0 -0.985675 6.851921 10.484635 38 1 0 0.697502 5.832501 11.965097 39 1 0 3.163856 4.934735 8.549106 40 1 0 1.454589 5.937101 7.061522 41 1 0 1.972571 8.706204 2.480963 42 1 0 0.543264 10.955758 -0.885248 43 1 0 -1.529947 11.547876 0.425554 44 1 0 -0.974897 11.057106 4.874058 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498331 6.482901 3.651045 47 1 0 -2.273692 6.494700 3.601346 48 1 0 -1.346458 7.412720 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796019 0.000000 5 N 5.414205 3.858131 5.491405 2.827826 0.000000 6 N 5.917873 5.159314 6.045373 3.047656 1.349146 7 N 7.604104 5.268627 5.338135 4.416497 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351492 9 N 9.344855 12.619549 13.023640 8.918791 10.073984 10 C 7.198372 5.800423 5.913200 3.990472 2.080810 11 C 6.559017 3.966083 5.036997 3.753282 1.344743 12 C 4.052467 3.005790 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744807 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874665 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184123 11.505262 12.134596 7.885956 9.077232 20 C 3.979970 7.583786 9.424358 4.683585 5.987957 21 C 4.700469 8.667723 10.763033 5.996164 6.959750 22 C 6.075080 9.888216 11.539877 6.874580 7.862196 23 C 6.759610 10.151811 11.112333 6.676527 7.915707 24 C 6.290314 9.249871 9.821359 5.529444 7.076593 25 C 4.973014 7.936104 8.907137 4.400267 6.065417 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647255 3.572700 28 C 7.602491 4.082157 1.346369 4.033694 4.571831 29 C 7.848438 3.620342 2.355929 4.946533 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993137 6.874628 6.524450 4.708024 3.122810 33 H 6.729285 3.345976 4.853489 4.245970 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236522 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600126 6.001663 6.793049 37 H 4.426903 8.677651 11.295137 6.499868 7.202829 38 H 6.776671 10.749578 12.580436 7.893365 8.701763 39 H 7.115665 9.692851 9.658221 5.725040 7.416861 40 H 4.911200 7.321502 7.915048 3.567335 5.592949 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887259 4.508548 2.599744 5.991394 6.008601 43 H 7.368474 2.559787 4.514127 5.766984 5.365387 44 H 4.108776 2.313046 6.128050 3.364909 2.072401 45 H 3.472705 3.844660 6.735634 2.717750 2.046475 46 H 4.221850 4.646619 5.538239 2.604044 5.144142 47 H 3.518551 4.379327 6.626882 3.933248 5.938435 48 H 4.646063 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081490 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847161 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466748 13 C 3.268459 4.342348 2.936243 9.932593 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833291 3.156343 10.327312 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995942 8.001184 2.305011 7.760186 7.316409 18 C 5.206654 7.320446 1.376170 6.856125 6.510844 19 C 8.152001 10.289272 6.471223 1.163349 9.004577 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461075 8.718079 3.724408 4.831536 7.647004 22 C 7.173937 9.428383 4.867729 3.509041 8.249348 23 C 7.105589 9.309175 5.075066 2.592284 8.079775 24 C 6.307118 8.456212 4.238823 3.509310 7.275623 25 C 5.490993 7.664839 2.858262 4.832212 6.593764 26 C 3.957316 4.230378 4.394375 11.253222 4.541354 27 C 4.286091 4.257657 5.157090 11.402459 4.592486 28 C 5.350239 4.781225 6.512012 12.711427 5.402527 29 C 6.050887 5.254151 7.185998 13.809727 6.094640 30 C 5.823033 5.227650 6.663083 13.695347 6.055399 31 C 4.846140 4.735501 5.331358 12.482890 5.329152 32 H 2.100622 2.150663 6.334500 9.547334 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242912 4.991486 1.871943 8.084206 4.357463 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859858 8.892860 3.349004 7.722092 8.169678 37 H 6.823197 9.041299 4.065998 5.637484 8.038962 38 H 7.994278 10.234698 5.828121 3.490079 9.040861 39 H 6.579742 8.605952 4.881072 3.490956 7.420509 40 H 5.109536 7.161725 2.511448 5.648274 6.179788 41 H 4.072320 4.328927 4.902363 10.586840 4.387592 42 H 6.988042 5.959697 8.262317 14.807606 6.902087 43 H 6.628145 5.917581 7.425747 14.614083 6.839495 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591097 6.853020 2.959146 9.580228 6.575726 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028988 6.810041 4.157530 11.270972 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280587 8.883288 8.850661 8.888980 9.228016 20 C 7.320901 5.299318 5.225561 4.916103 5.463685 21 C 8.295169 6.323278 6.462108 6.129651 6.763748 22 C 9.166422 7.399296 7.522802 7.323881 7.871964 23 C 9.169159 7.597753 7.555083 7.514610 7.902884 24 C 8.297747 6.772576 6.532898 6.569572 6.831093 25 C 7.331488 5.582447 5.284263 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200640 4.366722 3.844402 4.425719 4.666269 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697664 37 H 8.534670 6.468517 6.753656 6.299215 7.052494 38 H 9.997845 8.253958 8.482717 8.257845 8.857757 39 H 8.554445 7.242217 6.880403 7.045089 7.164561 40 H 6.798009 5.117192 4.578752 4.582199 4.735993 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093942 5.431337 6.189490 6.109523 43 H 4.864062 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926627 7.031022 8.800495 7.105357 33 H 5.676882 7.564079 7.156315 11.192968 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644925 10.048574 9.603941 13.824430 10.567569 43 H 6.510080 8.765699 8.639046 13.542102 9.826071 44 H 3.359328 5.080106 4.953211 9.799769 6.063427 45 H 2.559074 3.872503 3.486170 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517941 5.050220 47 H 2.702939 4.532679 4.420992 9.432990 5.596839 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649567 27 C 8.626983 9.520590 9.268618 8.057427 6.989171 28 C 10.013280 10.904894 10.627496 9.395519 8.354357 29 C 10.780199 11.772949 11.622260 10.444065 9.319512 30 C 10.267454 11.363565 11.376868 10.291348 9.073674 31 C 8.911886 10.034646 10.110764 9.076606 7.823993 32 H 7.864979 8.296976 8.020534 7.270419 6.782715 33 H 9.012668 9.970492 10.030232 9.139676 8.091020 34 H 5.029853 5.920564 5.767982 4.661209 3.470836 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305644 6.341111 42 H 11.858767 12.839056 12.658864 11.460858 10.359859 43 H 11.003296 12.152286 12.248397 11.207929 9.956685 44 H 7.008990 8.164321 8.484997 7.726780 6.498043 45 H 5.334338 6.431880 6.740049 6.042489 4.861838 46 H 6.414723 7.393656 7.255673 6.089223 4.861899 47 H 6.811125 7.960444 8.092355 7.110081 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187784 6.973123 7.047625 33 H 3.029314 3.508546 3.876007 3.858795 3.417017 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272358 9.073400 10.446782 11.099621 10.461917 38 H 9.975274 10.539630 11.924922 12.764255 12.310575 39 H 8.075306 8.096907 9.379072 10.520101 10.510213 40 H 5.840335 6.067448 7.410480 8.422190 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731703 8.488278 5.171522 5.219350 37 H 9.082461 8.325354 9.186796 5.558732 6.815427 38 H 10.966867 9.045856 10.806707 6.942823 8.936762 39 H 9.374328 7.323550 9.420939 4.961557 8.060678 40 H 7.073802 6.435464 7.515647 2.703090 5.604246 41 H 3.371247 5.057703 4.093746 3.176215 4.531420 42 H 3.392062 7.730250 4.620848 6.934219 6.071495 43 H 2.137771 7.852084 3.940471 6.552809 4.572806 44 H 2.797307 5.163313 2.684336 3.641834 2.564978 45 H 4.096397 4.613535 3.793063 2.552806 3.055606 46 H 4.260120 7.310131 6.158559 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862466 2.517341 48 H 3.079646 7.765020 5.621516 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991635 7.243308 5.377524 42 H 11.087154 12.184144 13.834844 11.494663 9.442912 43 H 9.714900 11.114555 13.068592 11.478568 9.188271 44 H 5.966020 7.011582 8.965281 8.253405 6.074690 45 H 4.771264 5.428261 7.243932 6.627381 4.575198 46 H 5.814010 6.860876 8.424755 6.308679 3.967763 47 H 5.432704 7.011865 8.900495 7.515367 5.117012 48 H 6.732085 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539673 7.164236 6.067644 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677724466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133661416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2498 512. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000254 -0.000003008 -0.000001856 2 9 -0.000000487 -0.000001596 -0.000000908 3 9 0.000002129 0.000002622 0.000001287 4 8 0.000000659 0.000000714 0.000000425 5 7 -0.000002120 0.000000605 0.000000940 6 7 -0.000002298 0.000001488 0.000001246 7 7 -0.000002670 0.000002186 0.000001976 8 7 0.000000432 -0.000000862 -0.000000696 9 7 0.000000120 0.000001969 0.000001224 10 6 -0.000002723 0.000002340 0.000001887 11 6 -0.000002375 0.000001042 0.000001134 12 6 -0.000001383 -0.000000303 0.000000024 13 6 0.000000062 -0.000000161 -0.000000125 14 6 0.000000785 -0.000001247 -0.000000986 15 6 0.000002272 -0.000001162 -0.000001160 16 6 0.000000436 -0.000001671 -0.000001054 17 6 -0.000000382 -0.000002552 -0.000001552 18 6 0.000000023 -0.000001385 -0.000000905 19 6 0.000000092 0.000001409 0.000000871 20 6 0.000000027 -0.000000677 -0.000000467 21 6 -0.000000709 -0.000001077 -0.000000519 22 6 -0.000000712 -0.000000378 -0.000000122 23 6 0.000000140 0.000000664 0.000000418 24 6 0.000000802 0.000001099 0.000000569 25 6 0.000000777 0.000000427 0.000000108 26 6 0.000000496 0.000000175 -0.000000002 27 6 0.000001157 0.000001253 0.000000616 28 6 0.000001465 0.000001594 0.000000733 29 6 0.000001122 0.000000863 0.000000342 30 6 0.000000433 -0.000000220 -0.000000186 31 6 0.000000170 -0.000000534 -0.000000383 32 1 -0.000003022 0.000003051 0.000002480 33 1 -0.000002328 0.000000724 0.000000802 34 1 0.000000561 0.000000470 0.000000168 35 1 0.000000356 -0.000001977 -0.000001326 36 1 -0.000000718 -0.000003137 -0.000001885 37 1 -0.000001294 -0.000001905 -0.000000964 38 1 -0.000001241 -0.000000693 -0.000000207 39 1 0.000001380 0.000001940 0.000000977 40 1 0.000001339 0.000000709 0.000000220 41 1 0.000001456 0.000001847 0.000000910 42 1 0.000001369 0.000001147 0.000000477 43 1 0.000000158 -0.000000812 -0.000000545 44 1 -0.000001845 -0.000001021 -0.000000310 45 1 -0.000001706 -0.000000646 -0.000000121 46 1 0.000002716 -0.000000430 -0.000000758 47 1 0.000002732 -0.000001923 -0.000001717 48 1 0.000002596 -0.000000962 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 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 0.000000026 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= 2.64D-11 DEPred=-7.60D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00286 0.00323 0.00453 0.00734 Eigenvalues --- 0.00872 0.00964 0.01516 0.01598 0.01656 Eigenvalues --- 0.01814 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02289 0.02301 0.02459 Eigenvalues --- 0.02490 0.02560 0.03167 0.03426 0.04681 Eigenvalues --- 0.04817 0.04896 0.05270 0.05520 0.05565 Eigenvalues --- 0.05637 0.06060 0.06298 0.06742 0.07285 Eigenvalues --- 0.07332 0.08469 0.08504 0.09369 0.12719 Eigenvalues --- 0.15282 0.15718 0.15787 0.15928 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16037 0.16097 0.16180 0.17032 0.18550 Eigenvalues --- 0.19322 0.20761 0.21340 0.22016 0.22159 Eigenvalues --- 0.22686 0.22968 0.23457 0.23711 0.23980 Eigenvalues --- 0.24388 0.24740 0.24933 0.24979 0.25056 Eigenvalues --- 0.25214 0.25516 0.25818 0.26013 0.27498 Eigenvalues --- 0.27905 0.29095 0.29702 0.30200 0.30565 Eigenvalues --- 0.31938 0.33564 0.34393 0.34456 0.34588 Eigenvalues --- 0.34606 0.34814 0.34907 0.34974 0.35300 Eigenvalues --- 0.35363 0.35390 0.35423 0.35430 0.35465 Eigenvalues --- 0.35666 0.35914 0.36047 0.36634 0.37136 Eigenvalues --- 0.41051 0.41463 0.42251 0.42312 0.42900 Eigenvalues --- 0.43100 0.43814 0.45379 0.46313 0.46536 Eigenvalues --- 0.46798 0.46991 0.47247 0.47430 0.47774 Eigenvalues --- 0.48157 0.48381 0.49503 0.51547 0.52337 Eigenvalues --- 0.52948 0.54214 0.54851 0.56303 0.59490 Eigenvalues --- 0.64040 0.67618 1.25979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.29596475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28719781D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58912 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54022 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11527 0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 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0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.793802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463625 9.476464 0.054184 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108601 10.875451 5.924761 7 7 0 2.701076 12.489784 4.454107 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051121 11.699768 5.501939 11 6 0 1.454291 12.114812 4.224516 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376614 7.099729 3.447345 16 6 0 -1.519676 7.874211 5.800049 17 6 0 -2.201420 7.296695 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417337 10.052411 22 6 0 0.857272 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251894 5.351146 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033317 28 6 0 1.350476 9.800568 0.738703 29 6 0 0.394059 10.599758 0.128396 30 6 0 -0.749456 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735870 5.972652 33 1 0 0.793142 12.501549 3.462183 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104376 8.979587 37 1 0 -0.985698 6.851878 10.484630 38 1 0 0.697482 5.832465 11.965093 39 1 0 3.163883 4.934789 8.549112 40 1 0 1.454613 5.937148 7.061527 41 1 0 1.972562 8.706197 2.480955 42 1 0 0.543252 10.955752 -0.885255 43 1 0 -1.529952 11.547879 0.425554 44 1 0 -0.974891 11.057115 4.874054 45 1 0 -0.276503 10.078921 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273699 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858136 5.491415 2.827820 0.000000 6 N 5.917870 5.159319 6.045402 3.047659 1.349146 7 N 7.604112 5.268640 5.338146 4.416482 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351484 9 N 9.344855 12.619547 13.023643 8.918791 10.073968 10 C 7.198371 5.800433 5.913229 3.990467 2.080810 11 C 6.559029 3.966094 5.036993 3.753265 1.344743 12 C 4.052476 3.005788 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648880 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520393 4.940309 5.874669 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885956 9.077217 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539886 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915694 24 C 6.290315 9.249863 9.821352 5.529436 7.076562 25 C 4.973016 7.936097 8.907128 4.400256 6.065387 26 C 5.254805 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602491 4.082157 1.346369 4.033695 4.571841 29 C 7.848439 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796943 4.628601 31 C 5.593917 1.355657 4.073110 3.684525 3.622364 32 H 7.993132 6.874638 6.524489 4.708021 3.122810 33 H 6.729303 3.345989 4.853464 4.245949 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236512 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793054 37 H 4.426902 8.677666 11.295153 6.499883 7.202854 38 H 6.776670 10.749587 12.580450 7.893376 8.701777 39 H 7.115667 9.692838 9.658207 5.725025 7.416817 40 H 4.911203 7.321488 7.915031 3.567312 5.592902 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008612 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108792 2.313043 6.128050 3.364909 2.072402 45 H 3.472710 3.844654 6.735639 2.717751 2.046474 46 H 4.221845 4.646619 5.538230 2.604045 5.144139 47 H 3.518541 4.379329 6.626876 3.933249 5.938434 48 H 4.646057 3.475219 4.927550 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389505 0.000000 9 N 9.081466 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847125 0.000000 11 C 2.203400 1.322040 5.621464 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268463 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995934 8.001185 2.305011 7.760187 7.316402 18 C 5.206641 7.320437 1.376170 6.856126 6.510830 19 C 8.151978 10.289238 6.471224 1.163349 9.004542 20 C 5.574083 7.803849 2.454857 5.389472 6.796509 21 C 6.461076 8.718081 3.724410 4.831536 7.647001 22 C 7.173933 9.428378 4.867731 3.509041 8.249339 23 C 7.105567 9.309145 5.075067 2.592284 8.079743 24 C 6.307078 8.456161 4.238822 3.509310 7.275571 25 C 5.490953 7.664792 2.858260 4.832212 6.593715 26 C 3.957330 4.230382 4.394374 11.253223 4.541367 27 C 4.286113 4.257662 5.157089 11.402461 4.592505 28 C 5.350264 4.781237 6.512011 12.711429 5.402553 29 C 6.050910 5.254170 7.185997 13.809728 6.094667 30 C 5.823051 5.227669 6.663083 13.695347 6.055421 31 C 4.846153 4.735514 5.331357 12.482890 5.329167 32 H 2.100622 2.150663 6.334481 9.547288 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146732 34 H 3.242905 4.991468 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892864 3.349004 7.722094 8.169673 37 H 6.823213 9.041322 4.066002 5.637483 8.038977 38 H 7.994284 10.234705 5.828124 3.490079 9.040864 39 H 6.579688 8.605881 4.881070 3.490957 7.420439 40 H 5.109479 7.161658 2.511445 5.648274 6.179720 41 H 4.072342 4.328925 4.902362 10.586843 4.387608 42 H 6.988067 5.959718 8.262316 14.807608 6.902117 43 H 6.628160 5.917603 7.425747 14.614082 6.839517 44 H 3.262654 3.967573 4.052662 10.891571 4.125047 45 H 2.527285 4.201077 2.745477 9.134494 3.762565 46 H 5.591099 6.853011 2.959151 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541556 7.684960 48 H 6.028995 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850661 8.888981 9.228021 20 C 7.320891 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323292 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169140 7.597751 7.555084 7.514611 7.902889 24 C 8.297707 6.772561 6.532890 6.569572 6.831101 25 C 7.331451 5.582431 5.284254 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558755 2.529379 3.631770 3.688132 28 C 4.185379 4.691571 3.804258 4.784195 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138182 30 C 4.200650 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526455 4.801394 5.821316 34 H 4.364503 2.663455 1.921355 2.472200 3.049020 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697660 37 H 8.534698 6.468543 6.753672 6.299220 7.052491 38 H 9.997859 8.253975 8.482729 8.257849 8.857757 39 H 8.554388 7.242193 6.880389 7.045086 7.164572 40 H 6.797953 5.117164 4.578733 4.582197 4.736005 41 H 3.863582 3.802574 2.722950 3.875164 3.838181 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864075 5.049451 4.694523 5.099556 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758561 7.926615 7.031003 8.800451 7.105329 33 H 5.676883 7.564092 7.156316 11.192949 8.008629 34 H 2.412662 4.131636 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646878 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765702 8.639047 13.542102 9.826072 44 H 3.359335 5.080120 4.953219 9.799769 6.063432 45 H 2.559072 3.872510 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949209 7.849422 6.649559 27 C 8.626992 9.520598 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444058 9.319504 30 C 10.267462 11.363572 11.376868 10.291341 9.073666 31 C 8.911895 10.034653 10.110764 9.076599 7.823985 32 H 7.864970 8.296960 8.020494 7.270358 6.782659 33 H 9.012681 9.970499 10.030217 9.139641 8.090988 34 H 5.029861 5.920571 5.767982 4.661202 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567897 7.305636 6.341102 42 H 11.858776 12.839064 12.658865 11.460851 10.359851 43 H 11.003304 12.152293 12.248397 11.207922 9.956678 44 H 7.009008 8.164335 8.484998 7.726769 6.498033 45 H 5.334354 6.431892 6.740049 6.042476 4.861823 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412411 6.187818 6.973156 7.047651 33 H 3.029301 3.508523 3.875986 3.858784 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272374 9.073416 10.446798 11.099637 10.461932 38 H 9.975286 10.539642 11.924935 12.764268 12.310587 39 H 8.075292 8.096893 9.379058 10.520088 10.510199 40 H 5.840318 6.067430 7.410463 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030876 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985347 4.936070 0.000000 35 H 2.822181 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731692 8.488295 5.171524 5.219350 37 H 9.082477 8.325363 9.186829 5.558746 6.815432 38 H 10.966878 9.045852 10.806725 6.942833 8.936765 39 H 9.374315 7.323470 9.420887 4.961544 8.060675 40 H 7.073787 6.435391 7.515596 2.703068 5.604242 41 H 3.371247 5.057727 4.093719 3.176216 4.531418 42 H 3.392061 7.730287 4.620839 6.934220 6.071494 43 H 2.137771 7.852110 3.940479 6.552809 4.572806 44 H 2.797305 5.163312 2.684346 3.641834 2.564981 45 H 4.096395 4.613530 3.793067 2.552805 3.055600 46 H 4.260119 7.310130 6.158544 2.615641 3.063795 47 H 4.433353 8.529829 6.745891 3.862469 2.517341 48 H 3.079645 7.765028 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991648 7.243293 5.377504 42 H 11.087155 12.184160 13.834857 11.494649 9.442897 43 H 9.714903 11.114570 13.068603 11.478555 9.188257 44 H 5.966034 7.011612 8.965301 8.253385 6.074668 45 H 4.771272 5.428290 7.243951 6.627359 4.575170 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011853 8.900489 7.515384 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014431 4.911441 4.844897 48 H 3.563076 5.188437 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677808199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133745300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000163 -0.000003039 -0.000001887 2 9 -0.000000482 -0.000001599 -0.000000960 3 9 0.000002153 0.000002635 0.000001269 4 8 0.000000613 0.000000790 0.000000219 5 7 -0.000002035 0.000000792 0.000000710 6 7 -0.000002132 0.000001387 0.000001358 7 7 -0.000002885 0.000002108 0.000001848 8 7 0.000000381 -0.000000883 -0.000000657 9 7 0.000000129 0.000001963 0.000001232 10 6 -0.000002708 0.000002282 0.000002001 11 6 -0.000002436 0.000001204 0.000001210 12 6 -0.000001468 -0.000000471 -0.000000006 13 6 0.000000219 -0.000000117 -0.000000154 14 6 0.000000739 -0.000001354 -0.000000911 15 6 0.000002314 -0.000001073 -0.000001075 16 6 0.000000321 -0.000001635 -0.000001155 17 6 -0.000000437 -0.000002503 -0.000001601 18 6 0.000000030 -0.000001411 -0.000000839 19 6 -0.000000024 0.000001480 0.000000745 20 6 0.000000041 -0.000000683 -0.000000373 21 6 -0.000000701 -0.000001038 -0.000000577 22 6 -0.000000445 -0.000000480 -0.000000195 23 6 0.000000041 0.000000700 0.000000518 24 6 0.000000766 0.000001078 0.000000678 25 6 0.000000813 0.000000358 0.000000123 26 6 0.000000496 0.000000185 0.000000063 27 6 0.000001235 0.000001261 0.000000546 28 6 0.000001376 0.000001581 0.000000846 29 6 0.000001147 0.000000876 0.000000320 30 6 0.000000505 -0.000000227 -0.000000248 31 6 0.000000075 -0.000000523 -0.000000324 32 1 -0.000002991 0.000003060 0.000002478 33 1 -0.000002283 0.000000692 0.000000887 34 1 0.000000564 0.000000391 0.000000283 35 1 0.000000342 -0.000001977 -0.000001334 36 1 -0.000000655 -0.000003158 -0.000001857 37 1 -0.000001308 -0.000001854 -0.000000974 38 1 -0.000001236 -0.000000662 -0.000000239 39 1 0.000001342 0.000001921 0.000000980 40 1 0.000001306 0.000000703 0.000000183 41 1 0.000001449 0.000001845 0.000000918 42 1 0.000001359 0.000001145 0.000000500 43 1 0.000000144 -0.000000814 -0.000000547 44 1 -0.000001828 -0.000001012 -0.000000366 45 1 -0.000001707 -0.000000579 -0.000000050 46 1 0.000002706 -0.000000434 -0.000000768 47 1 0.000002718 -0.000001951 -0.000001732 48 1 0.000002599 -0.000000959 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000041 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 DE= 9.09D-13 DEPred=-5.79D-12 R=-1.57D-01 Trust test=-1.57D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00346 0.00497 0.00662 Eigenvalues --- 0.00878 0.00969 0.01518 0.01605 0.01656 Eigenvalues --- 0.01814 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02287 0.02306 0.02457 Eigenvalues --- 0.02492 0.02586 0.03168 0.03424 0.04684 Eigenvalues --- 0.04816 0.04912 0.05267 0.05511 0.05559 Eigenvalues --- 0.05637 0.06053 0.06312 0.06724 0.07248 Eigenvalues --- 0.07305 0.08478 0.08492 0.09371 0.12700 Eigenvalues --- 0.15156 0.15698 0.15779 0.15915 0.15987 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16036 0.16097 0.16166 0.16980 0.18531 Eigenvalues --- 0.19233 0.20790 0.21308 0.22012 0.22177 Eigenvalues --- 0.22724 0.22971 0.23440 0.23722 0.23970 Eigenvalues --- 0.24398 0.24738 0.24935 0.24978 0.25057 Eigenvalues --- 0.25206 0.25515 0.25820 0.26005 0.27515 Eigenvalues --- 0.27891 0.29114 0.29698 0.30203 0.30547 Eigenvalues --- 0.31899 0.33570 0.34385 0.34455 0.34574 Eigenvalues --- 0.34604 0.34814 0.34899 0.34974 0.35300 Eigenvalues --- 0.35363 0.35390 0.35426 0.35431 0.35464 Eigenvalues --- 0.35666 0.35914 0.36039 0.36640 0.37127 Eigenvalues --- 0.40822 0.41462 0.42221 0.42305 0.42883 Eigenvalues --- 0.43111 0.43773 0.45378 0.46378 0.46543 Eigenvalues --- 0.46787 0.47007 0.47245 0.47405 0.47764 Eigenvalues --- 0.48142 0.48310 0.49517 0.51432 0.52277 Eigenvalues --- 0.52943 0.54195 0.54889 0.56298 0.59477 Eigenvalues --- 0.63897 0.67561 1.25932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.12619384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39037327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.101837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984254 6.706262 2 9 0 -2.014387 10.796714 2.824218 3 9 0 2.463641 9.476479 0.054196 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083062 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924743 7 7 0 2.701048 12.489811 4.454100 8 7 0 -0.529424 7.361497 6.476579 9 7 0 3.815000 4.264347 11.912641 10 6 0 3.051112 11.699786 5.501920 11 6 0 1.454264 12.114832 4.224520 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387658 8.321986 4.372562 15 6 0 -1.376605 7.099722 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201417 7.296705 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736558 11.211092 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089845 6.417365 10.052414 22 6 0 0.857285 5.852933 10.892013 23 6 0 2.034550 5.316106 10.349396 24 6 0 2.251874 5.351105 8.964616 25 6 0 1.295167 5.914845 8.134206 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203591 9.323566 2.033323 28 6 0 1.350488 9.800576 0.738711 29 6 0 0.394069 10.599763 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024322 11.735891 5.972621 33 1 0 0.793102 12.501572 3.462200 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956697 4.125364 36 1 0 -2.739547 7.104391 8.979593 37 1 0 -0.985669 6.851933 10.484635 38 1 0 0.697508 5.832512 11.965098 39 1 0 3.163850 4.934722 8.549105 40 1 0 1.454583 5.937089 7.061521 41 1 0 1.972572 8.706205 2.480964 42 1 0 0.543265 10.955759 -0.885248 43 1 0 -1.529947 11.547875 0.425554 44 1 0 -0.974899 11.057105 4.874058 45 1 0 -0.276501 10.078917 6.177713 46 1 0 -0.498329 6.482899 3.651045 47 1 0 -2.273690 6.494698 3.601345 48 1 0 -1.346455 7.412719 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796019 0.000000 5 N 5.414202 3.858131 5.491404 2.827826 0.000000 6 N 5.917871 5.159314 6.045370 3.047655 1.349146 7 N 7.604102 5.268627 5.338135 4.416498 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351493 9 N 9.344854 12.619548 13.023640 8.918791 10.073984 10 C 7.198370 5.800423 5.913198 3.990473 2.080810 11 C 6.559014 3.966083 5.036998 3.753283 1.344743 12 C 4.052465 3.005790 5.794370 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744809 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520393 4.940306 5.874663 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134595 7.885956 9.077232 20 C 3.979970 7.583785 9.424358 4.683584 5.987957 21 C 4.700469 8.667721 10.763030 5.996161 6.959745 22 C 6.075080 9.888214 11.539875 6.874578 7.862192 23 C 6.759610 10.151810 11.112333 6.676526 7.915707 24 C 6.290313 9.249872 9.821361 5.529446 7.076597 25 C 4.973014 7.936106 8.907139 4.400269 6.065422 26 C 5.254802 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647255 3.572699 28 C 7.602491 4.082157 1.346369 4.033695 4.571830 29 C 7.848438 3.620342 2.355929 4.946533 5.045918 30 C 6.926559 2.346919 3.614125 4.796943 4.628591 31 C 5.593912 1.355657 4.073110 3.684525 3.622356 32 H 7.993135 6.874627 6.524448 4.708024 3.122810 33 H 6.729281 3.345976 4.853491 4.245972 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236522 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793046 37 H 4.426903 8.677647 11.295134 6.499863 7.202820 38 H 6.776671 10.749575 12.580433 7.893361 8.701756 39 H 7.115664 9.692854 9.658225 5.725044 7.416869 40 H 4.911199 7.321505 7.915053 3.567340 5.592959 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887258 4.508549 2.599744 5.991394 6.008600 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108773 2.313046 6.128050 3.364909 2.072401 45 H 3.472702 3.844660 6.735634 2.717750 2.046475 46 H 4.221851 4.646619 5.538240 2.604044 5.144142 47 H 3.518554 4.379327 6.626884 3.933247 5.938435 48 H 4.646064 3.475218 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428502 6.389521 0.000000 9 N 9.081490 11.159255 7.616897 0.000000 10 C 1.321597 1.358164 5.708849 9.847163 0.000000 11 C 2.203400 1.322040 5.621475 11.238789 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466749 13 C 3.268458 4.342349 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156343 10.327310 6.707201 16 C 4.710356 6.397647 1.304286 8.879956 5.967917 17 C 5.995940 8.001182 2.305011 7.760186 7.316407 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152002 10.289273 6.471223 1.163349 9.004578 20 C 5.574100 7.803867 2.454857 5.389471 6.796531 21 C 6.461070 8.718073 3.724407 4.831536 7.646998 22 C 7.173933 9.428379 4.867728 3.509040 8.249344 23 C 7.105590 9.309176 5.075066 2.592284 8.079777 24 C 6.307124 8.456219 4.238823 3.509309 7.275631 25 C 5.490999 7.664846 2.858262 4.832211 6.593772 26 C 3.957315 4.230378 4.394375 11.253222 4.541354 27 C 4.286089 4.257658 5.157090 11.402459 4.592485 28 C 5.350237 4.781225 6.512012 12.711426 5.402525 29 C 6.050885 5.254151 7.185998 13.809727 6.094639 30 C 5.823032 5.227649 6.663083 13.695347 6.055398 31 C 4.846139 4.735501 5.331357 12.482890 5.329151 32 H 2.100622 2.150663 6.334501 9.547336 1.081666 33 H 3.230931 2.150410 6.103764 12.181695 3.146732 34 H 3.242912 4.991488 1.871943 8.084206 4.357465 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859856 8.892857 3.349004 7.722091 8.169676 37 H 6.823188 9.041289 4.065997 5.637484 8.038952 38 H 7.994271 10.234690 5.828121 3.490079 9.040853 39 H 6.579752 8.605964 4.881072 3.490956 7.420521 40 H 5.109547 7.161737 2.511449 5.648274 6.179800 41 H 4.072317 4.328928 4.902364 10.586840 4.387590 42 H 6.988040 5.959697 8.262317 14.807606 6.902085 43 H 6.628143 5.917580 7.425747 14.614082 6.839494 44 H 3.262657 3.967568 4.052658 10.891572 4.125047 45 H 2.527291 4.201077 2.745480 9.134495 3.762569 46 H 5.591096 6.853021 2.959145 9.580226 6.575726 47 H 6.617683 7.836874 3.472862 10.541548 7.684962 48 H 6.028986 6.810041 4.157529 11.270970 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162683 4.732623 4.781308 3.914690 4.691849 18 C 6.619403 4.331681 4.226572 3.661959 4.345279 19 C 10.280588 8.883288 8.850661 8.888979 9.228014 20 C 7.320901 5.299317 5.225560 4.916103 5.463684 21 C 8.295164 6.323274 6.462105 6.129651 6.763749 22 C 9.166418 7.399293 7.522799 7.323880 7.871964 23 C 9.169160 7.597752 7.555083 7.514609 7.902883 24 C 8.297752 6.772579 6.532900 6.569573 6.831091 25 C 7.331493 5.582450 5.284265 5.209783 5.523492 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631772 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135730 5.138187 30 C 4.200641 4.366722 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526466 4.801397 5.821326 34 H 4.364521 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081045 5.685921 5.840131 4.953269 5.697666 37 H 8.534660 6.468509 6.753651 6.299213 7.052495 38 H 9.997838 8.253952 8.482714 8.257844 8.857757 39 H 8.554454 7.242223 6.880406 7.045089 7.164559 40 H 6.798020 5.117199 4.578756 4.582200 4.735990 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318185 6.093942 5.431337 6.189490 6.109524 43 H 4.864062 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809305 9.494952 30 C 5.864785 8.201887 7.933822 12.641657 9.044853 31 C 4.514004 6.830156 6.574578 11.406432 7.713090 32 H 6.758572 7.926626 7.031022 8.800497 7.105357 33 H 5.676881 7.564076 7.156314 11.192968 8.008634 34 H 2.412662 4.131634 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048574 9.603940 13.824430 10.567569 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359327 5.080103 4.953209 9.799768 6.063426 45 H 2.559073 3.872500 3.486168 8.044687 4.415593 46 H 2.756284 4.797774 4.168814 8.517939 5.050220 47 H 2.702939 4.532681 4.420993 9.432989 5.596839 48 H 3.435156 5.726848 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999657 8.949208 7.849431 6.649569 27 C 8.626981 9.520588 9.268618 8.057429 6.989173 28 C 10.013278 10.904892 10.627496 9.395521 8.354359 29 C 10.780197 11.772947 11.622260 10.444067 9.319514 30 C 10.267452 11.363562 11.376868 10.291350 9.073676 31 C 8.911884 10.034644 10.110764 9.076607 7.823995 32 H 7.864974 8.296972 8.020536 7.270427 6.782722 33 H 9.012663 9.970488 10.030233 9.139682 8.091025 34 H 5.029850 5.920562 5.767982 4.661211 3.470838 35 H 6.797950 8.064096 8.383660 7.524506 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567896 7.305646 6.341114 42 H 11.858764 12.839054 12.658863 11.460860 10.359861 43 H 11.003293 12.152284 12.248396 11.207931 9.956687 44 H 7.008986 8.164317 8.484997 7.726782 6.498046 45 H 5.334333 6.431876 6.740049 6.042492 4.861842 46 H 6.414723 7.393656 7.255672 6.089221 4.861897 47 H 6.811127 7.960446 8.092354 7.110078 5.798258 48 H 7.818085 8.910452 8.888916 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412384 6.187782 6.973121 7.047623 33 H 3.029316 3.508548 3.876009 3.858797 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272353 9.073396 10.446778 11.099617 10.461912 38 H 9.975270 10.539626 11.924918 12.764252 12.310572 39 H 8.075309 8.096911 9.379076 10.520105 10.510216 40 H 5.840339 6.067453 7.410485 8.422194 8.265181 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907889 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330040 3.685504 4.786104 5.491262 5.257752 47 H 4.009215 4.748965 5.679627 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985360 4.936090 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829331 8.731701 8.488274 5.171522 5.219350 37 H 9.082457 8.325343 9.186787 5.558729 6.815426 38 H 10.966864 9.045848 10.806700 6.942820 8.936761 39 H 9.374331 7.323564 9.420948 4.961560 8.060679 40 H 7.073806 6.435477 7.515657 2.703096 5.604247 41 H 3.371247 5.057701 4.093749 3.176215 4.531420 42 H 3.392062 7.730247 4.620850 6.934220 6.071495 43 H 2.137771 7.852083 3.940472 6.552809 4.572806 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055606 46 H 4.260121 7.310130 6.158561 2.615636 3.063795 47 H 4.433353 8.529831 6.745896 3.862466 2.517341 48 H 3.079647 7.765019 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732026 9.991632 7.243312 5.377529 42 H 11.087153 12.184140 13.834841 11.494666 9.442917 43 H 9.714899 11.114550 13.068588 11.478571 9.188275 44 H 5.966016 7.011574 8.965275 8.253410 6.074696 45 H 4.771261 5.428253 7.243926 6.627386 4.575205 46 H 5.814011 6.860877 8.424755 6.308675 3.967759 47 H 5.432706 7.011868 8.900498 7.515363 5.117007 48 H 6.732086 8.111646 9.907444 8.018064 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758806 4.400523 47 H 4.916987 6.925736 6.014433 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678266876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134203809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000002995 -0.000001851 2 9 -0.000000464 -0.000001595 -0.000000920 3 9 0.000002163 0.000002612 0.000001267 4 8 0.000000679 0.000000706 0.000000418 5 7 -0.000002056 0.000000742 0.000000914 6 7 -0.000002296 0.000001474 0.000001266 7 7 -0.000002723 0.000002229 0.000001895 8 7 0.000000366 -0.000000842 -0.000000683 9 7 0.000000120 0.000001968 0.000001222 10 6 -0.000002726 0.000002263 0.000001961 11 6 -0.000002453 0.000000970 0.000001122 12 6 -0.000001372 -0.000000316 0.000000000 13 6 0.000000007 -0.000000144 -0.000000158 14 6 0.000000806 -0.000001229 -0.000000993 15 6 0.000002265 -0.000001152 -0.000001151 16 6 0.000000504 -0.000001721 -0.000001041 17 6 -0.000000335 -0.000002558 -0.000001571 18 6 0.000000061 -0.000001403 -0.000000882 19 6 0.000000151 0.000001376 0.000000926 20 6 0.000000013 -0.000000663 -0.000000506 21 6 -0.000000704 -0.000001081 -0.000000548 22 6 -0.000000751 -0.000000356 -0.000000115 23 6 0.000000125 0.000000671 0.000000413 24 6 0.000000790 0.000001112 0.000000517 25 6 0.000000745 0.000000447 0.000000120 26 6 0.000000508 0.000000159 0.000000001 27 6 0.000001158 0.000001248 0.000000630 28 6 0.000001404 0.000001610 0.000000766 29 6 0.000001153 0.000000859 0.000000319 30 6 0.000000431 -0.000000220 -0.000000173 31 6 0.000000143 -0.000000535 -0.000000368 32 1 -0.000002989 0.000003061 0.000002492 33 1 -0.000002290 0.000000726 0.000000837 34 1 0.000000572 0.000000457 0.000000181 35 1 0.000000353 -0.000001973 -0.000001323 36 1 -0.000000728 -0.000003135 -0.000001881 37 1 -0.000001295 -0.000001914 -0.000000957 38 1 -0.000001242 -0.000000698 -0.000000203 39 1 0.000001389 0.000001939 0.000000975 40 1 0.000001345 0.000000707 0.000000229 41 1 0.000001454 0.000001848 0.000000904 42 1 0.000001364 0.000001147 0.000000481 43 1 0.000000154 -0.000000811 -0.000000547 44 1 -0.000001848 -0.000001020 -0.000000307 45 1 -0.000001702 -0.000000649 -0.000000123 46 1 0.000002717 -0.000000428 -0.000000757 47 1 0.000002730 -0.000001928 -0.000001718 48 1 0.000002597 -0.000000964 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000029 Search for a local minimum. Step number 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= 2.73D-11 DEPred=-1.10D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00286 0.00325 0.00455 0.00733 Eigenvalues --- 0.00871 0.00965 0.01515 0.01601 0.01656 Eigenvalues --- 0.01814 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02304 0.02460 Eigenvalues --- 0.02490 0.02563 0.03169 0.03426 0.04681 Eigenvalues --- 0.04816 0.04899 0.05270 0.05519 0.05566 Eigenvalues --- 0.05637 0.06059 0.06297 0.06742 0.07288 Eigenvalues --- 0.07331 0.08466 0.08507 0.09367 0.12725 Eigenvalues --- 0.15293 0.15713 0.15794 0.15925 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16038 0.16093 0.16184 0.17052 0.18556 Eigenvalues --- 0.19316 0.20756 0.21324 0.22015 0.22155 Eigenvalues --- 0.22685 0.22972 0.23454 0.23718 0.23979 Eigenvalues --- 0.24396 0.24740 0.24932 0.24978 0.25057 Eigenvalues --- 0.25210 0.25513 0.25817 0.25998 0.27532 Eigenvalues --- 0.27903 0.29116 0.29706 0.30200 0.30570 Eigenvalues --- 0.31929 0.33564 0.34391 0.34455 0.34586 Eigenvalues --- 0.34605 0.34816 0.34906 0.34976 0.35300 Eigenvalues --- 0.35363 0.35390 0.35423 0.35430 0.35466 Eigenvalues --- 0.35666 0.35914 0.36043 0.36643 0.37144 Eigenvalues --- 0.40957 0.41470 0.42286 0.42334 0.42914 Eigenvalues --- 0.43052 0.43817 0.45380 0.46326 0.46561 Eigenvalues --- 0.46799 0.46997 0.47253 0.47443 0.47770 Eigenvalues --- 0.48149 0.48387 0.49503 0.51553 0.52327 Eigenvalues --- 0.52963 0.54191 0.54840 0.56299 0.59495 Eigenvalues --- 0.64044 0.67613 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.95022289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30042659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.562620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463625 9.476464 0.054184 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108601 10.875452 5.924761 7 7 0 2.701076 12.489784 4.454107 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051120 11.699769 5.501940 11 6 0 1.454291 12.114812 4.224516 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874211 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736573 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417338 10.052411 22 6 0 0.857272 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251893 5.351145 8.964621 25 6 0 1.295184 5.914880 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323561 2.033316 28 6 0 1.350476 9.800568 0.738703 29 6 0 0.394059 10.599758 0.128396 30 6 0 -0.749456 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735871 5.972652 33 1 0 0.793142 12.501549 3.462183 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985698 6.851879 10.484630 38 1 0 0.697482 5.832466 11.965093 39 1 0 3.163882 4.934788 8.549112 40 1 0 1.454612 5.937146 7.061527 41 1 0 1.972562 8.706197 2.480955 42 1 0 0.543252 10.955752 -0.885255 43 1 0 -1.529952 11.547880 0.425554 44 1 0 -0.974892 11.057114 4.874055 45 1 0 -0.276503 10.078920 6.177710 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858136 5.491415 2.827820 0.000000 6 N 5.917869 5.159319 6.045402 3.047659 1.349146 7 N 7.604111 5.268639 5.338146 4.416482 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351484 9 N 9.344855 12.619547 13.023643 8.918791 10.073968 10 C 7.198371 5.800433 5.913229 3.990467 2.080810 11 C 6.559028 3.966094 5.036993 3.753265 1.344743 12 C 4.052476 3.005788 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744802 3.803000 5.648880 2.946808 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520393 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885956 9.077217 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667730 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539886 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915694 24 C 6.290315 9.249864 9.821353 5.529436 7.076563 25 C 4.973016 7.936097 8.907129 4.400257 6.065387 26 C 5.254805 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033695 4.571841 29 C 7.848439 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796943 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993132 6.874638 6.524490 4.708022 3.122810 33 H 6.729302 3.345988 4.853464 4.245949 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236512 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793053 37 H 4.426902 8.677665 11.295153 6.499883 7.202853 38 H 6.776670 10.749587 12.580450 7.893376 8.701776 39 H 7.115666 9.692839 9.658207 5.725025 7.416818 40 H 4.911203 7.321489 7.915031 3.567313 5.592903 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008612 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108791 2.313044 6.128051 3.364909 2.072402 45 H 3.472710 3.844655 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518542 4.379330 6.626876 3.933249 5.938434 48 H 4.646057 3.475219 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389505 0.000000 9 N 9.081466 11.159218 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847125 0.000000 11 C 2.203400 1.322040 5.621464 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268463 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995934 8.001184 2.305011 7.760186 7.316402 18 C 5.206641 7.320436 1.376170 6.856126 6.510830 19 C 8.151978 10.289238 6.471224 1.163349 9.004542 20 C 5.574083 7.803849 2.454857 5.389471 6.796509 21 C 6.461075 8.718080 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867730 3.509040 8.249338 23 C 7.105567 9.309146 5.075067 2.592284 8.079744 24 C 6.307079 8.456162 4.238822 3.509310 7.275572 25 C 5.490954 7.664793 2.858260 4.832212 6.593716 26 C 3.957330 4.230382 4.394375 11.253223 4.541367 27 C 4.286113 4.257662 5.157089 11.402461 4.592506 28 C 5.350265 4.781237 6.512011 12.711429 5.402553 29 C 6.050910 5.254170 7.185997 13.809728 6.094667 30 C 5.823050 5.227669 6.663083 13.695347 6.055421 31 C 4.846153 4.735514 5.331357 12.482890 5.329167 32 H 2.100622 2.150663 6.334481 9.547289 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146732 34 H 3.242906 4.991468 1.871942 8.084207 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892863 3.349004 7.722094 8.169672 37 H 6.823212 9.041321 4.066002 5.637483 8.038976 38 H 7.994283 10.234705 5.828124 3.490079 9.040863 39 H 6.579690 8.605883 4.881070 3.490957 7.420440 40 H 5.109481 7.161660 2.511445 5.648274 6.179722 41 H 4.072342 4.328925 4.902362 10.586843 4.387608 42 H 6.988067 5.959718 8.262316 14.807608 6.902117 43 H 6.628160 5.917603 7.425747 14.614082 6.839517 44 H 3.262654 3.967573 4.052661 10.891570 4.125047 45 H 2.527284 4.201077 2.745477 9.134493 3.762565 46 H 5.591100 6.853011 2.959151 9.580236 6.575723 47 H 6.617683 7.836870 3.472865 10.541555 7.684960 48 H 6.028995 6.810041 4.157533 11.270978 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850661 8.888981 9.228021 20 C 7.320891 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323292 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169140 7.597751 7.555084 7.514611 7.902889 24 C 8.297708 6.772562 6.532891 6.569572 6.831101 25 C 7.331451 5.582432 5.284255 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558756 2.529379 3.631770 3.688132 28 C 4.185379 4.691571 3.804258 4.784195 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138182 30 C 4.200650 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526455 4.801394 5.821316 34 H 4.364503 2.663455 1.921355 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685932 5.840135 4.953269 5.697660 37 H 8.534697 6.468542 6.753672 6.299220 7.052491 38 H 9.997858 8.253975 8.482728 8.257849 8.857757 39 H 8.554389 7.242194 6.880389 7.045087 7.164572 40 H 6.797955 5.117165 4.578734 4.582197 4.736005 41 H 3.863582 3.802574 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189488 6.109519 43 H 4.864075 5.049451 4.694523 5.099556 5.379664 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419086 7.308475 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830159 6.574580 11.406432 7.713091 32 H 6.758561 7.926615 7.031003 8.800452 7.105329 33 H 5.676883 7.564092 7.156316 11.192949 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542101 9.826072 44 H 3.359335 5.080119 4.953218 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168816 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949209 7.849422 6.649559 27 C 8.626992 9.520598 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444059 9.319505 30 C 10.267462 11.363572 11.376868 10.291342 9.073667 31 C 8.911895 10.034653 10.110764 9.076599 7.823985 32 H 7.864969 8.296959 8.020494 7.270359 6.782660 33 H 9.012681 9.970498 10.030217 9.139642 8.090988 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567898 7.305637 6.341103 42 H 11.858775 12.839064 12.658865 11.460852 10.359852 43 H 11.003304 12.152292 12.248397 11.207923 9.956679 44 H 7.009007 8.164334 8.484998 7.726769 6.498033 45 H 5.334353 6.431891 6.740048 6.042476 4.861823 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412411 6.187818 6.973156 7.047651 33 H 3.029301 3.508523 3.875986 3.858784 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019022 9.199554 37 H 8.272373 9.073415 10.446798 11.099636 10.461931 38 H 9.975285 10.539642 11.924935 12.764268 12.310587 39 H 8.075293 8.096893 9.379059 10.520088 10.510200 40 H 5.840318 6.067431 7.410464 8.422175 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433569 48 H 2.665094 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985347 4.936070 0.000000 35 H 2.822181 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731691 8.488294 5.171524 5.219349 37 H 9.082476 8.325362 9.186828 5.558746 6.815432 38 H 10.966878 9.045851 10.806724 6.942833 8.936764 39 H 9.374315 7.323472 9.420888 4.961544 8.060675 40 H 7.073788 6.435393 7.515597 2.703069 5.604243 41 H 3.371247 5.057727 4.093720 3.176216 4.531418 42 H 3.392061 7.730287 4.620839 6.934220 6.071494 43 H 2.137771 7.852110 3.940478 6.552809 4.572806 44 H 2.797305 5.163312 2.684346 3.641834 2.564982 45 H 4.096395 4.613530 3.793067 2.552805 3.055600 46 H 4.260119 7.310130 6.158544 2.615641 3.063795 47 H 4.433353 8.529829 6.745891 3.862468 2.517341 48 H 3.079646 7.765029 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732046 9.991648 7.243293 5.377504 42 H 11.087154 12.184160 13.834857 11.494650 9.442897 43 H 9.714902 11.114569 13.068602 11.478556 9.188258 44 H 5.966033 7.011610 8.965300 8.253385 6.074668 45 H 4.771272 5.428288 7.243950 6.627359 4.575170 46 H 5.814007 6.860874 8.424755 6.308692 3.967779 47 H 5.432695 7.011854 8.900489 7.515383 5.117031 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509778 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014432 4.911441 4.844897 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677938090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133875194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000131 -0.000003052 -0.000001878 2 9 -0.000000483 -0.000001602 -0.000000952 3 9 0.000002150 0.000002635 0.000001272 4 8 0.000000640 0.000000787 0.000000201 5 7 -0.000002174 0.000000828 0.000000639 6 7 -0.000001997 0.000001343 0.000001455 7 7 -0.000002961 0.000002038 0.000001881 8 7 0.000000399 -0.000000889 -0.000000664 9 7 0.000000047 0.000002011 0.000001158 10 6 -0.000002703 0.000002349 0.000001941 11 6 -0.000002279 0.000001279 0.000001200 12 6 -0.000001523 -0.000000550 -0.000000024 13 6 0.000000228 -0.000000116 -0.000000142 14 6 0.000000739 -0.000001361 -0.000000895 15 6 0.000002317 -0.000001060 -0.000001060 16 6 0.000000268 -0.000001612 -0.000001194 17 6 -0.000000433 -0.000002497 -0.000001624 18 6 0.000000006 -0.000001429 -0.000000756 19 6 0.000000352 0.000001259 0.000001074 20 6 0.000000043 -0.000000684 -0.000000352 21 6 -0.000000715 -0.000001017 -0.000000665 22 6 -0.000000636 -0.000000388 -0.000000133 23 6 -0.000000109 0.000000784 0.000000410 24 6 0.000000787 0.000001090 0.000000445 25 6 0.000000745 0.000000387 0.000000125 26 6 0.000000483 0.000000189 0.000000084 27 6 0.000001285 0.000001253 0.000000508 28 6 0.000001350 0.000001594 0.000000852 29 6 0.000001156 0.000000869 0.000000325 30 6 0.000000533 -0.000000233 -0.000000269 31 6 0.000000035 -0.000000493 -0.000000333 32 1 -0.000003017 0.000003054 0.000002471 33 1 -0.000002291 0.000000680 0.000000896 34 1 0.000000564 0.000000376 0.000000308 35 1 0.000000336 -0.000001970 -0.000001337 36 1 -0.000000638 -0.000003156 -0.000001871 37 1 -0.000001287 -0.000001863 -0.000000970 38 1 -0.000001211 -0.000000677 -0.000000198 39 1 0.000001384 0.000001896 0.000000997 40 1 0.000001316 0.000000698 0.000000190 41 1 0.000001448 0.000001843 0.000000923 42 1 0.000001355 0.000001143 0.000000510 43 1 0.000000143 -0.000000817 -0.000000542 44 1 -0.000001840 -0.000000994 -0.000000385 45 1 -0.000001706 -0.000000580 -0.000000026 46 1 0.000002708 -0.000000436 -0.000000768 47 1 0.000002717 -0.000001953 -0.000001733 48 1 0.000002599 -0.000000958 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000048 Search for a local minimum. Step number 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= -3.77D-11 DEPred=-8.56D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00350 0.00506 0.00652 Eigenvalues --- 0.00879 0.00971 0.01521 0.01609 0.01656 Eigenvalues --- 0.01814 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02288 0.02309 0.02457 Eigenvalues --- 0.02492 0.02591 0.03169 0.03425 0.04685 Eigenvalues --- 0.04817 0.04916 0.05267 0.05511 0.05560 Eigenvalues --- 0.05637 0.06053 0.06320 0.06722 0.07244 Eigenvalues --- 0.07305 0.08472 0.08493 0.09371 0.12702 Eigenvalues --- 0.15160 0.15679 0.15782 0.15916 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16036 0.16098 0.16168 0.16983 0.18533 Eigenvalues --- 0.19238 0.20800 0.21299 0.22012 0.22180 Eigenvalues --- 0.22736 0.22972 0.23439 0.23720 0.23970 Eigenvalues --- 0.24403 0.24741 0.24933 0.24976 0.25060 Eigenvalues --- 0.25215 0.25517 0.25820 0.26008 0.27534 Eigenvalues --- 0.27874 0.29139 0.29702 0.30201 0.30547 Eigenvalues --- 0.31905 0.33577 0.34388 0.34457 0.34578 Eigenvalues --- 0.34607 0.34815 0.34900 0.34973 0.35299 Eigenvalues --- 0.35363 0.35390 0.35418 0.35431 0.35464 Eigenvalues --- 0.35666 0.35915 0.36038 0.36650 0.37121 Eigenvalues --- 0.41116 0.41476 0.42194 0.42308 0.42888 Eigenvalues --- 0.43123 0.43784 0.45380 0.46224 0.46521 Eigenvalues --- 0.46782 0.46954 0.47245 0.47404 0.47767 Eigenvalues --- 0.48161 0.48307 0.49502 0.51355 0.52248 Eigenvalues --- 0.53012 0.54205 0.54915 0.56297 0.59447 Eigenvalues --- 0.63862 0.67545 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.96399684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38896997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 -0.00000 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3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 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-0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.290963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984255 6.706263 2 9 0 -2.014387 10.796713 2.824218 3 9 0 2.463642 9.476480 0.054197 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083062 11.159944 5.095571 6 7 0 2.108605 10.875458 5.924742 7 7 0 2.701046 12.489814 4.454100 8 7 0 -0.529424 7.361496 6.476579 9 7 0 3.814999 4.264345 11.912640 10 6 0 3.051111 11.699789 5.501919 11 6 0 1.454262 12.114833 4.224519 12 6 0 -0.144481 10.404085 5.144577 13 6 0 -0.084108 9.167652 4.204792 14 6 0 -1.387657 8.321986 4.372562 15 6 0 -1.376604 7.099721 3.447346 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201416 7.296706 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016108 4.736556 11.211092 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089843 6.417367 10.052414 22 6 0 0.857286 5.852935 10.892013 23 6 0 2.034550 5.316105 10.349395 24 6 0 2.251872 5.351101 8.964616 25 6 0 1.295166 5.914841 8.134206 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203592 9.323566 2.033324 28 6 0 1.350488 9.800577 0.738711 29 6 0 0.394070 10.599763 0.128402 30 6 0 -0.749450 10.926330 0.851614 31 6 0 -0.894095 10.448233 2.145016 32 1 0 4.024321 11.735895 5.972619 33 1 0 0.793100 12.501573 3.462200 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242516 8.956696 4.125363 36 1 0 -2.739546 7.104393 8.979594 37 1 0 -0.985667 6.851938 10.484636 38 1 0 0.697510 5.832516 11.965098 39 1 0 3.163847 4.934716 8.549104 40 1 0 1.454580 5.937084 7.061520 41 1 0 1.972573 8.706206 2.480964 42 1 0 0.543265 10.955760 -0.885247 43 1 0 -1.529947 11.547875 0.425554 44 1 0 -0.974899 11.057104 4.874058 45 1 0 -0.276501 10.078917 6.177713 46 1 0 -0.498328 6.482899 3.651046 47 1 0 -2.273689 6.494697 3.601345 48 1 0 -1.346454 7.412718 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621998 4.241503 4.796020 0.000000 5 N 5.414201 3.858131 5.491403 2.827826 0.000000 6 N 5.917870 5.159313 6.045369 3.047656 1.349146 7 N 7.604101 5.268625 5.338135 4.416500 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351494 9 N 9.344855 12.619549 13.023640 8.918791 10.073987 10 C 7.198369 5.800422 5.913197 3.990474 2.080810 11 C 6.559013 3.966082 5.036998 3.753284 1.344743 12 C 4.052463 3.005790 5.794370 2.422953 1.442423 13 C 4.016676 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744809 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520393 4.940306 5.874662 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505262 12.134596 7.885956 9.077234 20 C 3.979970 7.583785 9.424358 4.683584 5.987958 21 C 4.700469 8.667720 10.763030 5.996160 6.959744 22 C 6.075080 9.888214 11.539875 6.874577 7.862191 23 C 6.759610 10.151810 11.112333 6.676526 7.915709 24 C 6.290313 9.249873 9.821362 5.529447 7.076601 25 C 4.973014 7.936106 8.907140 4.400270 6.065426 26 C 5.254802 2.375982 3.627868 2.357661 2.958238 27 C 6.423555 3.626439 2.351181 2.647256 3.572698 28 C 7.602490 4.082157 1.346369 4.033695 4.571830 29 C 7.848437 3.620342 2.355929 4.946534 5.045918 30 C 6.926559 2.346919 3.614125 4.796943 4.628590 31 C 5.593912 1.355657 4.073110 3.684525 3.622356 32 H 7.993135 6.874627 6.524446 4.708025 3.122810 33 H 6.729279 3.345975 4.853492 4.245973 2.133529 34 H 4.077170 4.769230 5.746973 0.978843 3.236523 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214412 10.600126 6.001662 6.793045 37 H 4.426903 8.677645 11.295132 6.499862 7.202817 38 H 6.776672 10.749574 12.580432 7.893360 8.701755 39 H 7.115664 9.692855 9.658227 5.725046 7.416874 40 H 4.911199 7.321506 7.915055 3.567343 5.592964 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887258 4.508549 2.599744 5.991394 6.008599 43 H 7.368472 2.559788 4.514126 5.766984 5.365386 44 H 4.108770 2.313046 6.128050 3.364909 2.072401 45 H 3.472701 3.844660 6.735634 2.717750 2.046475 46 H 4.221852 4.646620 5.538241 2.604044 5.144142 47 H 3.518555 4.379327 6.626884 3.933247 5.938435 48 H 4.646065 3.475219 4.927557 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389522 0.000000 9 N 9.081494 11.159259 7.616897 0.000000 10 C 1.321597 1.358164 5.708850 9.847167 0.000000 11 C 2.203400 1.322040 5.621476 11.238792 2.086609 12 C 2.430482 3.595003 3.343614 9.958945 3.466749 13 C 3.268458 4.342349 2.936243 9.932593 4.233657 14 C 4.599275 5.839087 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156342 10.327310 6.707201 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995940 8.001181 2.305011 7.760186 7.316407 18 C 5.206654 7.320447 1.376170 6.856125 6.510845 19 C 8.152005 10.289277 6.471223 1.163349 9.004582 20 C 5.574102 7.803869 2.454857 5.389471 6.796533 21 C 6.461070 8.718073 3.724407 4.831536 7.646998 22 C 7.173933 9.428379 4.867728 3.509041 8.249344 23 C 7.105592 9.309179 5.075066 2.592284 8.079780 24 C 6.307129 8.456224 4.238823 3.509310 7.275636 25 C 5.491004 7.664851 2.858262 4.832212 6.593777 26 C 3.957314 4.230378 4.394375 11.253222 4.541353 27 C 4.286088 4.257658 5.157090 11.402459 4.592484 28 C 5.350236 4.781225 6.512013 12.711427 5.402524 29 C 6.050884 5.254150 7.185998 13.809727 6.094637 30 C 5.823031 5.227648 6.663083 13.695347 6.055397 31 C 4.846139 4.735500 5.331357 12.482890 5.329150 32 H 2.100622 2.150663 6.334503 9.547341 1.081666 33 H 3.230931 2.150410 6.103764 12.181697 3.146732 34 H 3.242913 4.991490 1.871943 8.084206 4.357466 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859855 8.892856 3.349004 7.722091 8.169675 37 H 6.823186 9.041286 4.065996 5.637484 8.038949 38 H 7.994270 10.234689 5.828120 3.490079 9.040853 39 H 6.579759 8.605971 4.881073 3.490956 7.420529 40 H 5.109554 7.161744 2.511449 5.648275 6.179808 41 H 4.072317 4.328929 4.902364 10.586840 4.387590 42 H 6.988039 5.959695 8.262317 14.807606 6.902084 43 H 6.628142 5.917579 7.425747 14.614083 6.839492 44 H 3.262657 3.967568 4.052658 10.891573 4.125047 45 H 2.527291 4.201077 2.745481 9.134496 3.762569 46 H 5.591096 6.853022 2.959145 9.580225 6.575727 47 H 6.617683 7.836874 3.472862 10.541547 7.684962 48 H 6.028986 6.810041 4.157529 11.270969 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953148 2.505733 1.501883 2.481030 17 C 7.162682 4.732621 4.781308 3.914690 4.691850 18 C 6.619403 4.331681 4.226572 3.661959 4.345279 19 C 10.280590 8.883289 8.850661 8.888979 9.228014 20 C 7.320902 5.299317 5.225560 4.916103 5.463684 21 C 8.295163 6.323272 6.462104 6.129650 6.763748 22 C 9.166418 7.399292 7.522799 7.323880 7.871964 23 C 9.169162 7.597753 7.555083 7.514609 7.902882 24 C 8.297756 6.772581 6.532901 6.569573 6.831090 25 C 7.331497 5.582452 5.284266 5.209783 5.523491 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558753 2.529378 3.631773 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494176 5.048796 4.347016 5.135730 5.138187 30 C 4.200640 4.366721 3.844402 4.425719 4.666270 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595792 7.552556 33 H 1.080664 2.847614 3.526466 4.801396 5.821326 34 H 4.364523 2.663457 1.921355 2.472200 3.049015 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081044 5.685920 5.840130 4.953269 5.697666 37 H 8.534657 6.468506 6.753650 6.299213 7.052495 38 H 9.997837 8.253951 8.482713 8.257844 8.857757 39 H 8.554460 7.242226 6.880408 7.045089 7.164557 40 H 6.798025 5.117203 4.578758 4.582200 4.735988 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093941 5.431337 6.189490 6.109524 43 H 4.864061 5.049451 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811181 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217396 5.715610 10.202076 6.705109 27 C 4.868782 7.214310 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201887 7.933822 12.641658 9.044853 31 C 4.514004 6.830155 6.574578 11.406432 7.713090 32 H 6.758572 7.926626 7.031023 8.800502 7.105360 33 H 5.676881 7.564075 7.156314 11.192970 8.008635 34 H 2.412662 4.131633 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824475 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765698 8.639045 13.542102 9.826070 44 H 3.359326 5.080102 4.953209 9.799769 6.063425 45 H 2.559073 3.872499 3.486168 8.044688 4.415593 46 H 2.756284 4.797775 4.168814 8.517938 5.050219 47 H 2.702940 4.532682 4.420993 9.432988 5.596839 48 H 3.435156 5.726848 5.396892 10.189275 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999656 8.949208 7.849432 6.649570 27 C 8.626980 9.520587 9.268618 8.057430 6.989174 28 C 10.013277 10.904891 10.627496 9.395522 8.354360 29 C 10.780196 11.772946 11.622260 10.444068 9.319515 30 C 10.267451 11.363562 11.376868 10.291351 9.073676 31 C 8.911883 10.034643 10.110764 9.076608 7.823995 32 H 7.864974 8.296973 8.020540 7.270434 6.782728 33 H 9.012662 9.970488 10.030235 9.139685 8.091028 34 H 5.029850 5.920562 5.767982 4.661211 3.470839 35 H 6.797950 8.064096 8.383660 7.524507 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878741 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951579 8.567896 7.305647 6.341115 42 H 11.858763 12.839053 12.658864 11.460861 10.359862 43 H 11.003293 12.152283 12.248397 11.207932 9.956688 44 H 7.008984 8.164316 8.484997 7.726784 6.498048 45 H 5.334332 6.431875 6.740049 6.042494 4.861843 46 H 6.414723 7.393655 7.255671 6.089219 4.861895 47 H 6.811127 7.960446 8.092353 7.110077 5.798257 48 H 7.818085 8.910451 8.888915 7.764443 6.488283 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412384 6.187781 6.973120 7.047622 33 H 3.029316 3.508549 3.876009 3.858796 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271814 8.289978 9.586967 10.019020 9.199551 37 H 8.272352 9.073394 10.446776 11.099615 10.461911 38 H 9.975269 10.539625 11.924917 12.764251 12.310571 39 H 8.075311 8.096913 9.379078 10.520107 10.510217 40 H 5.840341 6.067455 7.410487 8.422196 8.265183 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330041 3.685505 4.786105 5.491263 5.257752 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985361 4.936091 0.000000 35 H 2.822180 7.099968 4.713905 3.478381 0.000000 36 H 7.829331 8.731701 8.488273 5.171521 5.219350 37 H 9.082455 8.325341 9.186784 5.558727 6.815425 38 H 10.966863 9.045847 10.806699 6.942819 8.936761 39 H 9.374333 7.323573 9.420953 4.961561 8.060680 40 H 7.073808 6.435485 7.515661 2.703098 5.604247 41 H 3.371247 5.057701 4.093750 3.176216 4.531420 42 H 3.392061 7.730246 4.620850 6.934220 6.071495 43 H 2.137771 7.852082 3.940470 6.552809 4.572806 44 H 2.797307 5.163313 2.684335 3.641834 2.564978 45 H 4.096397 4.613535 3.793062 2.552806 3.055607 46 H 4.260122 7.310131 6.158562 2.615636 3.063795 47 H 4.433353 8.529831 6.745895 3.862466 2.517341 48 H 3.079647 7.765019 5.621518 3.717308 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732025 9.991630 7.243313 5.377531 42 H 11.087153 12.184138 13.834840 11.494668 9.442918 43 H 9.714899 11.114549 13.068587 11.478573 9.188276 44 H 5.966015 7.011571 8.965273 8.253413 6.074699 45 H 4.771260 5.428250 7.243924 6.627389 4.575208 46 H 5.814012 6.860877 8.424754 6.308673 3.967757 47 H 5.432707 7.011869 8.900498 7.515361 5.117004 48 H 6.732087 8.111647 9.907444 8.018063 5.634618 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523853 6.455181 6.092784 4.758806 4.400522 47 H 4.916987 6.925736 6.014433 4.911436 4.844901 48 H 3.563079 5.188444 4.586216 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677999369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133936286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1327 706. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000320 -0.000002988 -0.000001847 2 9 -0.000000453 -0.000001595 -0.000000930 3 9 0.000002181 0.000002607 0.000001254 4 8 0.000000678 0.000000714 0.000000408 5 7 -0.000002046 0.000000760 0.000000924 6 7 -0.000002305 0.000001495 0.000001243 7 7 -0.000002693 0.000002255 0.000001871 8 7 0.000000338 -0.000000833 -0.000000681 9 7 0.000000119 0.000001969 0.000001220 10 6 -0.000002734 0.000002221 0.000001998 11 6 -0.000002509 0.000000925 0.000001141 12 6 -0.000001348 -0.000000312 -0.000000007 13 6 -0.000000002 -0.000000121 -0.000000168 14 6 0.000000810 -0.000001226 -0.000000996 15 6 0.000002261 -0.000001147 -0.000001145 16 6 0.000000541 -0.000001753 -0.000001021 17 6 -0.000000333 -0.000002559 -0.000001579 18 6 0.000000084 -0.000001402 -0.000000907 19 6 0.000000105 0.000001405 0.000000887 20 6 0.000000017 -0.000000661 -0.000000506 21 6 -0.000000693 -0.000001087 -0.000000564 22 6 -0.000000701 -0.000000381 -0.000000122 23 6 0.000000114 0.000000677 0.000000408 24 6 0.000000786 0.000001109 0.000000561 25 6 0.000000743 0.000000448 0.000000137 26 6 0.000000514 0.000000152 -0.000000006 27 6 0.000001148 0.000001248 0.000000643 28 6 0.000001385 0.000001609 0.000000788 29 6 0.000001160 0.000000862 0.000000307 30 6 0.000000427 -0.000000221 -0.000000162 31 6 0.000000141 -0.000000543 -0.000000356 32 1 -0.000002976 0.000003066 0.000002494 33 1 -0.000002290 0.000000737 0.000000831 34 1 0.000000573 0.000000450 0.000000185 35 1 0.000000354 -0.000001975 -0.000001322 36 1 -0.000000734 -0.000003136 -0.000001872 37 1 -0.000001301 -0.000001915 -0.000000951 38 1 -0.000001241 -0.000000700 -0.000000210 39 1 0.000001384 0.000001944 0.000000981 40 1 0.000001348 0.000000707 0.000000232 41 1 0.000001452 0.000001849 0.000000903 42 1 0.000001363 0.000001148 0.000000478 43 1 0.000000152 -0.000000809 -0.000000548 44 1 -0.000001845 -0.000001023 -0.000000304 45 1 -0.000001696 -0.000000642 -0.000000133 46 1 0.000002716 -0.000000428 -0.000000757 47 1 0.000002729 -0.000001932 -0.000001719 48 1 0.000002597 -0.000000966 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 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= 1.82D-11 DEPred=-1.29D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00286 0.00324 0.00454 0.00734 Eigenvalues --- 0.00871 0.00965 0.01518 0.01603 0.01656 Eigenvalues --- 0.01814 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02306 0.02459 Eigenvalues --- 0.02491 0.02567 0.03170 0.03425 0.04681 Eigenvalues --- 0.04816 0.04901 0.05269 0.05520 0.05567 Eigenvalues --- 0.05637 0.06060 0.06299 0.06743 0.07291 Eigenvalues --- 0.07330 0.08465 0.08510 0.09367 0.12728 Eigenvalues --- 0.15299 0.15699 0.15794 0.15928 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16040 0.16094 0.16186 0.17069 0.18566 Eigenvalues --- 0.19319 0.20755 0.21315 0.22014 0.22150 Eigenvalues --- 0.22679 0.22969 0.23454 0.23721 0.23980 Eigenvalues --- 0.24400 0.24741 0.24933 0.24978 0.25061 Eigenvalues --- 0.25211 0.25515 0.25817 0.26003 0.27549 Eigenvalues --- 0.27904 0.29140 0.29710 0.30197 0.30577 Eigenvalues --- 0.31923 0.33570 0.34391 0.34456 0.34586 Eigenvalues --- 0.34607 0.34817 0.34905 0.34978 0.35300 Eigenvalues --- 0.35363 0.35390 0.35420 0.35430 0.35466 Eigenvalues --- 0.35666 0.35914 0.36043 0.36650 0.37146 Eigenvalues --- 0.41082 0.41467 0.42251 0.42314 0.42905 Eigenvalues --- 0.43160 0.43799 0.45380 0.46288 0.46547 Eigenvalues --- 0.46799 0.46989 0.47256 0.47432 0.47772 Eigenvalues --- 0.48168 0.48408 0.49497 0.51518 0.52316 Eigenvalues --- 0.53043 0.54213 0.54836 0.56297 0.59496 Eigenvalues --- 0.64044 0.67611 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.43029837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30608067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.030355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796724 2.824221 3 9 0 2.463625 9.476463 0.054184 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108601 10.875452 5.924762 7 7 0 2.701076 12.489784 4.454107 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051120 11.699769 5.501940 11 6 0 1.454291 12.114812 4.224515 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519676 7.874211 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736572 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417338 10.052411 22 6 0 0.857272 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251893 5.351145 8.964621 25 6 0 1.295184 5.914880 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350476 9.800568 0.738703 29 6 0 0.394059 10.599758 0.128396 30 6 0 -0.749456 10.926332 0.851613 31 6 0 -0.894099 10.448238 2.145015 32 1 0 4.024325 11.735871 5.972652 33 1 0 0.793142 12.501549 3.462183 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985698 6.851878 10.484630 38 1 0 0.697482 5.832466 11.965093 39 1 0 3.163882 4.934788 8.549112 40 1 0 1.454613 5.937147 7.061527 41 1 0 1.972562 8.706197 2.480955 42 1 0 0.543252 10.955752 -0.885255 43 1 0 -1.529952 11.547880 0.425554 44 1 0 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6.302275 9.520392 4.940309 5.874668 18 C 2.541743 6.310381 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885957 9.077217 20 C 3.979970 7.583786 9.424359 4.683586 5.987949 21 C 4.700469 8.667731 10.763042 5.996173 6.959759 22 C 6.075079 9.888222 11.539886 6.874588 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915694 24 C 6.290315 9.249864 9.821353 5.529436 7.076562 25 C 4.973016 7.936097 8.907129 4.400257 6.065387 26 C 5.254805 2.375982 3.627867 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033695 4.571841 29 C 7.848438 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796943 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993132 6.874638 6.524490 4.708022 3.122810 33 H 6.729302 3.345988 4.853463 4.245948 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236512 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451055 7.214418 10.600126 6.001665 6.793053 37 H 4.426902 8.677666 11.295153 6.499883 7.202853 38 H 6.776670 10.749587 12.580450 7.893376 8.701776 39 H 7.115667 9.692839 9.658207 5.725025 7.416817 40 H 4.911203 7.321489 7.915031 3.567313 5.592903 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008612 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108790 2.313044 6.128051 3.364909 2.072403 45 H 3.472710 3.844655 6.735639 2.717751 2.046474 46 H 4.221845 4.646620 5.538230 2.604045 5.144139 47 H 3.518542 4.379330 6.626875 3.933249 5.938434 48 H 4.646057 3.475219 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389505 0.000000 9 N 9.081466 11.159218 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847126 0.000000 11 C 2.203400 1.322040 5.621464 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707202 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995934 8.001184 2.305011 7.760187 7.316402 18 C 5.206641 7.320436 1.376170 6.856126 6.510830 19 C 8.151978 10.289238 6.471224 1.163349 9.004542 20 C 5.574083 7.803849 2.454857 5.389472 6.796509 21 C 6.461076 8.718081 3.724410 4.831536 7.647001 22 C 7.173933 9.428378 4.867730 3.509041 8.249338 23 C 7.105567 9.309146 5.075067 2.592284 8.079744 24 C 6.307079 8.456161 4.238822 3.509310 7.275572 25 C 5.490954 7.664793 2.858260 4.832212 6.593716 26 C 3.957331 4.230382 4.394375 11.253223 4.541367 27 C 4.286114 4.257662 5.157089 11.402461 4.592506 28 C 5.350265 4.781237 6.512011 12.711429 5.402554 29 C 6.050910 5.254170 7.185997 13.809729 6.094668 30 C 5.823051 5.227669 6.663083 13.695348 6.055422 31 C 4.846153 4.735514 5.331357 12.482890 5.329167 32 H 2.100622 2.150663 6.334482 9.547289 1.081666 33 H 3.230931 2.150410 6.103755 12.181673 3.146732 34 H 3.242906 4.991468 1.871942 8.084207 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892863 3.349004 7.722094 8.169672 37 H 6.823213 9.041322 4.066002 5.637483 8.038977 38 H 7.994283 10.234705 5.828124 3.490079 9.040863 39 H 6.579690 8.605882 4.881070 3.490957 7.420440 40 H 5.109481 7.161659 2.511445 5.648274 6.179722 41 H 4.072343 4.328925 4.902362 10.586843 4.387609 42 H 6.988068 5.959718 8.262316 14.807608 6.902117 43 H 6.628160 5.917602 7.425747 14.614083 6.839517 44 H 3.262654 3.967573 4.052661 10.891570 4.125047 45 H 2.527284 4.201077 2.745477 9.134493 3.762564 46 H 5.591100 6.853010 2.959151 9.580237 6.575724 47 H 6.617683 7.836870 3.472865 10.541555 7.684961 48 H 6.028996 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850662 8.888981 9.228021 20 C 7.320891 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323292 6.462117 6.129655 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169140 7.597751 7.555084 7.514611 7.902889 24 C 8.297708 6.772561 6.532891 6.569572 6.831101 25 C 7.331451 5.582431 5.284255 5.209782 5.523502 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185378 4.691571 3.804258 4.784194 4.697690 29 C 4.494182 5.048798 4.347016 5.135727 5.138182 30 C 4.200650 4.366723 3.844402 4.425718 4.666267 31 C 3.552003 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364502 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685932 5.840135 4.953269 5.697660 37 H 8.534697 6.468542 6.753672 6.299220 7.052491 38 H 9.997858 8.253975 8.482729 8.257849 8.857757 39 H 8.554389 7.242194 6.880390 7.045087 7.164572 40 H 6.797954 5.117164 4.578734 4.582197 4.736005 41 H 3.863582 3.802575 2.722950 3.875163 3.838180 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864075 5.049451 4.694523 5.099557 5.379664 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419086 7.308475 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830159 6.574580 11.406432 7.713091 32 H 6.758561 7.926615 7.031002 8.800452 7.105329 33 H 5.676883 7.564092 7.156316 11.192949 8.008628 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826072 44 H 3.359334 5.080118 4.953218 9.799768 6.063431 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797770 4.168816 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949209 7.849422 6.649559 27 C 8.626992 9.520599 9.268620 8.057420 6.989162 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780208 11.772957 11.622261 10.444059 9.319505 30 C 10.267462 11.363572 11.376868 10.291342 9.073667 31 C 8.911895 10.034653 10.110765 9.076599 7.823985 32 H 7.864969 8.296960 8.020494 7.270359 6.782660 33 H 9.012681 9.970499 10.030217 9.139642 8.090988 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567898 7.305637 6.341103 42 H 11.858775 12.839064 12.658865 11.460852 10.359852 43 H 11.003304 12.152293 12.248397 11.207923 9.956679 44 H 7.009007 8.164334 8.484998 7.726769 6.498032 45 H 5.334353 6.431891 6.740048 6.042476 4.861823 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412412 6.187819 6.973157 7.047651 33 H 3.029300 3.508522 3.875985 3.858783 3.417015 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272373 9.073415 10.446798 11.099636 10.461932 38 H 9.975285 10.539642 11.924935 12.764268 12.310587 39 H 8.075293 8.096894 9.379059 10.520088 10.510200 40 H 5.840318 6.067431 7.410464 8.422175 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257748 47 H 4.009213 4.748960 5.679621 6.002481 5.433569 48 H 2.665094 3.207619 3.966947 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985347 4.936069 0.000000 35 H 2.822181 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731691 8.488294 5.171524 5.219349 37 H 9.082476 8.325363 9.186829 5.558746 6.815432 38 H 10.966878 9.045851 10.806725 6.942833 8.936765 39 H 9.374316 7.323471 9.420887 4.961544 8.060675 40 H 7.073788 6.435392 7.515597 2.703069 5.604243 41 H 3.371247 5.057728 4.093719 3.176216 4.531418 42 H 3.392061 7.730288 4.620838 6.934220 6.071494 43 H 2.137771 7.852110 3.940478 6.552809 4.572806 44 H 2.797306 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613529 3.793067 2.552804 3.055600 46 H 4.260119 7.310130 6.158544 2.615641 3.063795 47 H 4.433353 8.529829 6.745890 3.862468 2.517341 48 H 3.079646 7.765029 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732046 9.991648 7.243293 5.377504 42 H 11.087154 12.184160 13.834857 11.494650 9.442897 43 H 9.714902 11.114570 13.068603 11.478556 9.188258 44 H 5.966033 7.011610 8.965300 8.253385 6.074668 45 H 4.771271 5.428289 7.243950 6.627359 4.575170 46 H 5.814007 6.860874 8.424755 6.308693 3.967779 47 H 5.432695 7.011854 8.900489 7.515383 5.117031 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925730 6.014432 4.911441 4.844897 48 H 3.563075 5.188437 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677759109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133696215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000174 -0.000003042 -0.000001902 2 9 -0.000000456 -0.000001609 -0.000000959 3 9 0.000002166 0.000002630 0.000001255 4 8 0.000000619 0.000000788 0.000000199 5 7 -0.000002056 0.000000892 0.000000641 6 7 -0.000002058 0.000001391 0.000001360 7 7 -0.000002964 0.000002161 0.000001738 8 7 0.000000322 -0.000000877 -0.000000622 9 7 0.000000080 0.000001991 0.000001187 10 6 -0.000002725 0.000002185 0.000002122 11 6 -0.000002410 0.000001160 0.000001250 12 6 -0.000001491 -0.000000530 -0.000000023 13 6 0.000000249 -0.000000079 -0.000000170 14 6 0.000000727 -0.000001365 -0.000000899 15 6 0.000002330 -0.000001051 -0.000001054 16 6 0.000000344 -0.000001638 -0.000001165 17 6 -0.000000414 -0.000002505 -0.000001605 18 6 0.000000067 -0.000001421 -0.000000844 19 6 0.000000195 0.000001352 0.000000937 20 6 0.000000033 -0.000000685 -0.000000356 21 6 -0.000000700 -0.000001026 -0.000000655 22 6 -0.000000533 -0.000000441 -0.000000159 23 6 -0.000000071 0.000000762 0.000000462 24 6 0.000000771 0.000001094 0.000000531 25 6 0.000000764 0.000000374 0.000000143 26 6 0.000000476 0.000000193 0.000000077 27 6 0.000001256 0.000001260 0.000000533 28 6 0.000001350 0.000001578 0.000000882 29 6 0.000001157 0.000000880 0.000000297 30 6 0.000000517 -0.000000228 -0.000000254 31 6 0.000000043 -0.000000519 -0.000000290 32 1 -0.000002974 0.000003080 0.000002473 33 1 -0.000002256 0.000000681 0.000000906 34 1 0.000000579 0.000000365 0.000000318 35 1 0.000000331 -0.000001970 -0.000001339 36 1 -0.000000647 -0.000003164 -0.000001853 37 1 -0.000001307 -0.000001865 -0.000000969 38 1 -0.000001225 -0.000000681 -0.000000222 39 1 0.000001370 0.000001917 0.000000997 40 1 0.000001316 0.000000711 0.000000189 41 1 0.000001446 0.000001846 0.000000913 42 1 0.000001355 0.000001144 0.000000505 43 1 0.000000142 -0.000000814 -0.000000546 44 1 -0.000001838 -0.000001001 -0.000000391 45 1 -0.000001711 -0.000000571 -0.000000041 46 1 0.000002700 -0.000000433 -0.000000771 47 1 0.000002711 -0.000001960 -0.000001734 48 1 0.000002599 -0.000000961 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 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= -8.64D-12 DEPred=-1.03D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00337 0.00475 0.00677 Eigenvalues --- 0.00877 0.00968 0.01521 0.01607 0.01655 Eigenvalues --- 0.01814 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02289 0.02308 0.02458 Eigenvalues --- 0.02492 0.02584 0.03171 0.03424 0.04683 Eigenvalues --- 0.04820 0.04904 0.05267 0.05515 0.05561 Eigenvalues --- 0.05637 0.06057 0.06312 0.06725 0.07269 Eigenvalues --- 0.07309 0.08480 0.08496 0.09371 0.12708 Eigenvalues --- 0.15180 0.15715 0.15783 0.15921 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16038 0.16100 0.16170 0.16991 0.18540 Eigenvalues --- 0.19277 0.20767 0.21320 0.22014 0.22178 Eigenvalues --- 0.22718 0.22970 0.23440 0.23728 0.23974 Eigenvalues --- 0.24408 0.24740 0.24933 0.24977 0.25063 Eigenvalues --- 0.25211 0.25519 0.25822 0.26010 0.27561 Eigenvalues --- 0.27890 0.29166 0.29712 0.30210 0.30556 Eigenvalues --- 0.31927 0.33593 0.34394 0.34456 0.34587 Eigenvalues --- 0.34606 0.34818 0.34899 0.34976 0.35301 Eigenvalues --- 0.35363 0.35390 0.35422 0.35431 0.35465 Eigenvalues --- 0.35666 0.35915 0.36037 0.36655 0.37137 Eigenvalues --- 0.41091 0.41481 0.42201 0.42306 0.42908 Eigenvalues --- 0.43151 0.43776 0.45380 0.46325 0.46529 Eigenvalues --- 0.46792 0.46987 0.47248 0.47421 0.47769 Eigenvalues --- 0.48231 0.48328 0.49512 0.51467 0.52286 Eigenvalues --- 0.53033 0.54221 0.54944 0.56314 0.59532 Eigenvalues --- 0.63905 0.67543 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.06977695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38720137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-7.038758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984253 6.706262 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463639 9.476476 0.054195 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083064 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924744 7 7 0 2.701052 12.489808 4.454099 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815000 4.264349 11.912642 10 6 0 3.051114 11.699784 5.501920 11 6 0 1.454267 12.114829 4.224518 12 6 0 -0.144479 10.404087 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376607 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296703 8.061924 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736559 11.211093 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089848 6.417358 10.052414 22 6 0 0.857282 5.852927 10.892012 23 6 0 2.034550 5.316107 10.349396 24 6 0 2.251878 5.351113 8.964618 25 6 0 1.295171 5.914852 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394068 10.599762 0.128401 30 6 0 -0.749451 10.926330 0.851614 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024324 11.735889 5.972621 33 1 0 0.793107 12.501569 3.462197 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125365 36 1 0 -2.739548 7.104388 8.979592 37 1 0 -0.985676 6.851920 10.484635 38 1 0 0.697501 5.832501 11.965097 39 1 0 3.163856 4.934735 8.549106 40 1 0 1.454589 5.937102 7.061522 41 1 0 1.972571 8.706204 2.480962 42 1 0 0.543263 10.955758 -0.885249 43 1 0 -1.529948 11.547876 0.425554 44 1 0 -0.974897 11.057106 4.874057 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498331 6.482901 3.651045 47 1 0 -2.273692 6.494700 3.601346 48 1 0 -1.346458 7.412720 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414205 3.858131 5.491405 2.827826 0.000000 6 N 5.917872 5.159314 6.045374 3.047656 1.349146 7 N 7.604105 5.268627 5.338136 4.416497 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351492 9 N 9.344855 12.619548 13.023640 8.918791 10.073984 10 C 7.198372 5.800423 5.913200 3.990472 2.080810 11 C 6.559017 3.966084 5.036997 3.753281 1.344743 12 C 4.052467 3.005790 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744807 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874665 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184123 11.505262 12.134596 7.885956 9.077232 20 C 3.979970 7.583785 9.424359 4.683585 5.987957 21 C 4.700469 8.667723 10.763033 5.996164 6.959750 22 C 6.075080 9.888216 11.539878 6.874580 7.862196 23 C 6.759610 10.151810 11.112333 6.676527 7.915707 24 C 6.290314 9.249870 9.821359 5.529444 7.076592 25 C 4.973014 7.936104 8.907137 4.400267 6.065417 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946533 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993137 6.874628 6.524451 4.708024 3.122810 33 H 6.729285 3.345977 4.853488 4.245970 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451056 7.214414 10.600126 6.001663 6.793049 37 H 4.426903 8.677651 11.295138 6.499868 7.202829 38 H 6.776671 10.749578 12.580437 7.893365 8.701763 39 H 7.115665 9.692850 9.658221 5.725040 7.416860 40 H 4.911200 7.321501 7.915048 3.567334 5.592948 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365388 44 H 4.108776 2.313046 6.128050 3.364909 2.072402 45 H 3.472705 3.844659 6.735635 2.717750 2.046475 46 H 4.221850 4.646619 5.538239 2.604044 5.144142 47 H 3.518551 4.379327 6.626882 3.933248 5.938435 48 H 4.646062 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081489 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708847 9.847161 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466748 13 C 3.268459 4.342348 2.936243 9.932593 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833291 3.156343 10.327312 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995941 8.001184 2.305011 7.760186 7.316409 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152001 10.289271 6.471223 1.163349 9.004576 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461075 8.718079 3.724408 4.831536 7.647004 22 C 7.173937 9.428383 4.867729 3.509041 8.249348 23 C 7.105589 9.309175 5.075066 2.592284 8.079775 24 C 6.307117 8.456211 4.238823 3.509310 7.275623 25 C 5.490993 7.664838 2.858262 4.832212 6.593764 26 C 3.957316 4.230378 4.394375 11.253222 4.541355 27 C 4.286091 4.257658 5.157090 11.402459 4.592487 28 C 5.350239 4.781226 6.512012 12.711427 5.402527 29 C 6.050887 5.254152 7.185998 13.809727 6.094641 30 C 5.823033 5.227650 6.663083 13.695347 6.055400 31 C 4.846140 4.735502 5.331357 12.482890 5.329152 32 H 2.100622 2.150663 6.334500 9.547333 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242911 4.991486 1.871943 8.084206 4.357463 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859858 8.892860 3.349004 7.722092 8.169678 37 H 6.823197 9.041300 4.065998 5.637484 8.038962 38 H 7.994278 10.234698 5.828121 3.490079 9.040861 39 H 6.579742 8.605951 4.881072 3.490956 7.420508 40 H 5.109535 7.161724 2.511448 5.648274 6.179787 41 H 4.072320 4.328928 4.902364 10.586841 4.387592 42 H 6.988043 5.959697 8.262317 14.807607 6.902088 43 H 6.628145 5.917581 7.425747 14.614083 6.839495 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591097 6.853020 2.959146 9.580228 6.575726 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028988 6.810041 4.157530 11.270972 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280586 8.883288 8.850661 8.888980 9.228016 20 C 7.320901 5.299318 5.225561 4.916103 5.463685 21 C 8.295170 6.323278 6.462108 6.129651 6.763748 22 C 9.166422 7.399297 7.522802 7.323881 7.871964 23 C 9.169159 7.597753 7.555083 7.514610 7.902884 24 C 8.297746 6.772576 6.532898 6.569572 6.831093 25 C 7.331487 5.582447 5.284263 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844402 4.425719 4.666269 31 C 3.551996 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526464 4.801396 5.821324 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697664 37 H 8.534670 6.468517 6.753656 6.299215 7.052494 38 H 9.997845 8.253958 8.482717 8.257845 8.857757 39 H 8.554444 7.242217 6.880403 7.045088 7.164561 40 H 6.798008 5.117192 4.578751 4.582199 4.735993 41 H 3.863593 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093942 5.431337 6.189490 6.109523 43 H 4.864062 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926627 7.031022 8.800495 7.105357 33 H 5.676882 7.564080 7.156315 11.192967 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048574 9.603941 13.824431 10.567569 43 H 6.510080 8.765699 8.639046 13.542102 9.826071 44 H 3.359328 5.080106 4.953211 9.799769 6.063427 45 H 2.559074 3.872503 3.486170 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517941 5.050220 47 H 2.702939 4.532679 4.420992 9.432990 5.596839 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649567 27 C 8.626983 9.520590 9.268619 8.057427 6.989171 28 C 10.013281 10.904894 10.627496 9.395519 8.354357 29 C 10.780200 11.772949 11.622260 10.444065 9.319512 30 C 10.267454 11.363565 11.376868 10.291348 9.073674 31 C 8.911886 10.034646 10.110764 9.076605 7.823992 32 H 7.864979 8.296976 8.020533 7.270418 6.782714 33 H 9.012668 9.970492 10.030232 9.139676 8.091019 34 H 5.029853 5.920564 5.767982 4.661209 3.470836 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305644 6.341111 42 H 11.858767 12.839056 12.658864 11.460858 10.359859 43 H 11.003296 12.152286 12.248397 11.207929 9.956685 44 H 7.008991 8.164321 8.484997 7.726780 6.498043 45 H 5.334339 6.431880 6.740049 6.042489 4.861838 46 H 6.414723 7.393656 7.255673 6.089223 4.861899 47 H 6.811125 7.960444 8.092355 7.110081 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412387 6.187785 6.973124 7.047625 33 H 3.029314 3.508546 3.876006 3.858795 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272358 9.073400 10.446782 11.099621 10.461917 38 H 9.975274 10.539630 11.924922 12.764256 12.310575 39 H 8.075306 8.096907 9.379072 10.520101 10.510212 40 H 5.840334 6.067448 7.410480 8.422190 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907889 4.960291 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679626 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731703 8.488278 5.171522 5.219350 37 H 9.082461 8.325354 9.186797 5.558733 6.815427 38 H 10.966867 9.045856 10.806708 6.942823 8.936762 39 H 9.374328 7.323549 9.420938 4.961556 8.060678 40 H 7.073802 6.435463 7.515646 2.703090 5.604246 41 H 3.371247 5.057704 4.093746 3.176216 4.531420 42 H 3.392062 7.730250 4.620848 6.934220 6.071495 43 H 2.137771 7.852085 3.940471 6.552809 4.572806 44 H 2.797306 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055606 46 H 4.260120 7.310131 6.158559 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732031 9.991635 7.243308 5.377524 42 H 11.087154 12.184145 13.834845 11.494663 9.442912 43 H 9.714900 11.114555 13.068592 11.478568 9.188271 44 H 5.966020 7.011582 8.965281 8.253405 6.074690 45 H 4.771264 5.428261 7.243932 6.627381 4.575198 46 H 5.814010 6.860876 8.424754 6.308679 3.967763 47 H 5.432704 7.011865 8.900495 7.515367 5.117012 48 H 6.732085 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509780 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677776954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133713902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000013 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000258 -0.000003005 -0.000001873 2 9 -0.000000491 -0.000001587 -0.000000918 3 9 0.000002124 0.000002621 0.000001289 4 8 0.000000649 0.000000732 0.000000407 5 7 -0.000002053 0.000000691 0.000000849 6 7 -0.000002275 0.000001486 0.000001299 7 7 -0.000002784 0.000002218 0.000001851 8 7 0.000000417 -0.000000859 -0.000000677 9 7 0.000000165 0.000001942 0.000001265 10 6 -0.000002740 0.000002241 0.000001990 11 6 -0.000002385 0.000001050 0.000001149 12 6 -0.000001392 -0.000000316 0.000000028 13 6 0.000000066 -0.000000159 -0.000000126 14 6 0.000000781 -0.000001250 -0.000000981 15 6 0.000002275 -0.000001166 -0.000001160 16 6 0.000000431 -0.000001672 -0.000001058 17 6 -0.000000362 -0.000002559 -0.000001553 18 6 0.000000031 -0.000001387 -0.000000913 19 6 -0.000000110 0.000001529 0.000000689 20 6 0.000000018 -0.000000668 -0.000000489 21 6 -0.000000683 -0.000001098 -0.000000473 22 6 -0.000000587 -0.000000438 -0.000000164 23 6 0.000000191 0.000000636 0.000000477 24 6 0.000000786 0.000001097 0.000000700 25 6 0.000000819 0.000000406 0.000000125 26 6 0.000000511 0.000000170 0.000000005 27 6 0.000001148 0.000001252 0.000000623 28 6 0.000001466 0.000001592 0.000000729 29 6 0.000001126 0.000000860 0.000000341 30 6 0.000000431 -0.000000216 -0.000000188 31 6 0.000000175 -0.000000538 -0.000000380 32 1 -0.000002995 0.000003060 0.000002488 33 1 -0.000002292 0.000000705 0.000000835 34 1 0.000000559 0.000000472 0.000000167 35 1 0.000000359 -0.000001982 -0.000001323 36 1 -0.000000725 -0.000003141 -0.000001875 37 1 -0.000001316 -0.000001905 -0.000000965 38 1 -0.000001258 -0.000000693 -0.000000239 39 1 0.000001361 0.000001963 0.000000971 40 1 0.000001338 0.000000720 0.000000210 41 1 0.000001456 0.000001845 0.000000910 42 1 0.000001368 0.000001146 0.000000479 43 1 0.000000158 -0.000000811 -0.000000545 44 1 -0.000001839 -0.000001024 -0.000000302 45 1 -0.000001703 -0.000000643 -0.000000119 46 1 0.000002713 -0.000000428 -0.000000759 47 1 0.000002731 -0.000001925 -0.000001717 48 1 0.000002596 -0.000000962 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000036 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= 5.00D-12 DEPred=-7.04D-12 R=-7.11D-01 Trust test=-7.11D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00222 0.00279 0.00319 0.00441 0.00769 Eigenvalues --- 0.00871 0.00966 0.01513 0.01605 0.01656 Eigenvalues --- 0.01814 0.01901 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02292 0.02307 0.02461 Eigenvalues --- 0.02491 0.02561 0.03172 0.03424 0.04681 Eigenvalues --- 0.04823 0.04896 0.05273 0.05528 0.05570 Eigenvalues --- 0.05637 0.06069 0.06294 0.06746 0.07302 Eigenvalues --- 0.07364 0.08473 0.08510 0.09373 0.12732 Eigenvalues --- 0.15301 0.15737 0.15796 0.15927 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16020 Eigenvalues --- 0.16042 0.16097 0.16186 0.17056 0.18562 Eigenvalues --- 0.19373 0.20719 0.21379 0.22018 0.22141 Eigenvalues --- 0.22666 0.22971 0.23458 0.23721 0.23983 Eigenvalues --- 0.24395 0.24738 0.24935 0.24978 0.25062 Eigenvalues --- 0.25214 0.25519 0.25820 0.26005 0.27577 Eigenvalues --- 0.27954 0.29174 0.29728 0.30224 0.30586 Eigenvalues --- 0.31951 0.33591 0.34399 0.34456 0.34594 Eigenvalues --- 0.34606 0.34821 0.34904 0.34981 0.35303 Eigenvalues --- 0.35363 0.35391 0.35428 0.35434 0.35466 Eigenvalues --- 0.35666 0.35914 0.36046 0.36658 0.37149 Eigenvalues --- 0.40889 0.41468 0.42295 0.42333 0.42891 Eigenvalues --- 0.43145 0.43820 0.45379 0.46434 0.46585 Eigenvalues --- 0.46812 0.47058 0.47254 0.47457 0.47770 Eigenvalues --- 0.48234 0.48394 0.49516 0.51597 0.52342 Eigenvalues --- 0.53060 0.54247 0.54947 0.56320 0.59589 Eigenvalues --- 0.64015 0.67574 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.92984491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21559484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00002 -0.00002 -1.55462 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58911 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54021 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.372465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014385 10.796730 2.824223 3 9 0 2.463615 9.476453 0.054177 4 8 0 1.049204 8.394202 4.507264 5 7 0 1.083075 11.159937 5.095576 6 7 0 2.108600 10.875453 5.924770 7 7 0 2.701088 12.489773 4.454108 8 7 0 -0.529423 7.361509 6.476581 9 7 0 3.815008 4.264370 11.912646 10 6 0 3.051124 11.699764 5.501948 11 6 0 1.454304 12.114804 4.224512 12 6 0 -0.144476 10.404092 5.144575 13 6 0 -0.084111 9.167659 4.204789 14 6 0 -1.387661 8.321996 4.372564 15 6 0 -1.376616 7.099732 3.447346 16 6 0 -1.519676 7.874214 5.800050 17 6 0 -2.201422 7.296692 8.061919 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016116 4.736577 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089867 6.417323 10.052409 22 6 0 0.857264 5.852896 10.892009 23 6 0 2.034556 5.316120 10.349398 24 6 0 2.251903 5.351165 8.964624 25 6 0 1.295193 5.914899 8.134212 26 6 0 0.062797 9.644542 2.768811 27 6 0 1.203578 9.323557 2.033313 28 6 0 1.350469 9.800562 0.738698 29 6 0 0.394053 10.599754 0.128392 30 6 0 -0.749460 10.926332 0.851611 31 6 0 -0.894100 10.448241 2.145015 32 1 0 4.024326 11.735866 5.972666 33 1 0 0.793160 12.501538 3.462173 34 1 0 0.850100 7.942048 5.352278 35 1 0 -2.242518 8.956709 4.125370 36 1 0 -2.739555 7.104370 8.979584 37 1 0 -0.985713 6.851849 10.484628 38 1 0 0.697468 5.832439 11.965090 39 1 0 3.163898 4.934822 8.549116 40 1 0 1.454628 5.937177 7.061530 41 1 0 1.972557 8.706192 2.480950 42 1 0 0.543244 10.955746 -0.885259 43 1 0 -1.529955 11.547881 0.425554 44 1 0 -0.974888 11.057120 4.874055 45 1 0 -0.276502 10.078923 6.177710 46 1 0 -0.498340 6.482908 3.651041 47 1 0 -2.273701 6.494710 3.601350 48 1 0 -1.346472 7.412729 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733747 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414216 3.858137 5.491421 2.827816 0.000000 6 N 5.917870 5.159321 6.045419 3.047662 1.349146 7 N 7.604116 5.268644 5.338154 4.416475 2.190414 8 N 2.553794 5.229300 7.394494 2.727037 4.351481 9 N 9.344855 12.619547 13.023646 8.918793 10.073963 10 C 7.198373 5.800437 5.913247 3.990466 2.080810 11 C 6.559035 3.966098 5.036993 3.753256 1.344743 12 C 4.052481 3.005787 5.794377 2.422952 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900302 2.441653 3.831605 15 C 3.744798 3.803002 5.648874 2.946809 5.025137 16 C 1.735294 4.200165 7.172785 2.922469 4.250479 17 C 1.714943 6.302278 9.520392 4.940310 5.874672 18 C 2.541743 6.310382 8.754561 4.026058 5.293261 19 C 8.184123 11.505261 12.134600 7.885958 9.077212 20 C 3.979970 7.583787 9.424359 4.683587 5.987948 21 C 4.700468 8.667737 10.763048 5.996180 6.959769 22 C 6.075079 9.888227 11.539893 6.874594 7.862207 23 C 6.759611 10.151811 11.112337 6.676528 7.915690 24 C 6.290316 9.249860 9.821348 5.529432 7.076547 25 C 4.973017 7.936093 8.907123 4.400251 6.065371 26 C 5.254806 2.375982 3.627867 2.357661 2.958247 27 C 6.423555 3.626439 2.351181 2.647256 3.572711 28 C 7.602490 4.082157 1.346369 4.033696 4.571847 29 C 7.848438 3.620342 2.355929 4.946534 5.045936 30 C 6.926563 2.346919 3.614125 4.796944 4.628606 31 C 5.593918 1.355657 4.073110 3.684525 3.622367 32 H 7.993132 6.874642 6.524513 4.708022 3.122810 33 H 6.729312 3.345992 4.853452 4.245937 2.133529 34 H 4.077172 4.769229 5.746973 0.978843 3.236508 35 H 2.858949 2.265106 6.244393 3.361204 4.105495 36 H 2.451055 7.214421 10.600125 6.001667 6.793059 37 H 4.426901 8.677676 11.295164 6.499894 7.202874 38 H 6.776669 10.749595 12.580460 7.893385 8.701790 39 H 7.115668 9.692832 9.658198 5.725016 7.416793 40 H 4.911205 7.321481 7.915019 3.567299 5.592875 41 H 6.561675 4.514852 2.593004 2.248525 3.694361 42 H 8.887258 4.508549 2.599744 5.991394 6.008619 43 H 7.368478 2.559788 4.514127 5.766984 5.365401 44 H 4.108799 2.313043 6.128053 3.364909 2.072403 45 H 3.472715 3.844653 6.735641 2.717751 2.046474 46 H 4.221842 4.646621 5.538224 2.604046 5.144138 47 H 3.518536 4.379332 6.626870 3.933249 5.938434 48 H 4.646054 3.475221 4.927544 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389499 0.000000 9 N 9.081459 11.159205 7.616898 0.000000 10 C 1.321597 1.358164 5.708825 9.847113 0.000000 11 C 2.203400 1.322040 5.621459 11.238756 2.086609 12 C 2.430480 3.595003 3.343612 9.958940 3.466748 13 C 3.268467 4.342343 2.936242 9.932594 4.233660 14 C 4.599274 5.839083 2.466981 10.019228 5.691014 15 C 5.704422 6.833285 3.156348 10.327320 6.707203 16 C 4.710347 6.397640 1.304286 8.879958 5.967906 17 C 5.995934 8.001187 2.305011 7.760186 7.316402 18 C 5.206638 7.320434 1.376170 6.856126 6.510825 19 C 8.151970 10.289226 6.471224 1.163349 9.004530 20 C 5.574078 7.803843 2.454857 5.389471 6.796502 21 C 6.461082 8.718088 3.724412 4.831535 7.647006 22 C 7.173937 9.428382 4.867732 3.509040 8.249341 23 C 7.105560 9.309135 5.075067 2.592283 8.079733 24 C 6.307060 8.456137 4.238822 3.509310 7.275547 25 C 5.490934 7.664769 2.858259 4.832212 6.593692 26 C 3.957339 4.230384 4.394374 11.253224 4.541374 27 C 4.286127 4.257665 5.157088 11.402463 4.592517 28 C 5.350280 4.781245 6.512011 12.711431 5.402569 29 C 6.050923 5.254179 7.185996 13.809730 6.094682 30 C 5.823060 5.227677 6.663083 13.695349 6.055433 31 C 4.846160 4.735520 5.331358 12.482891 5.329175 32 H 2.100622 2.150663 6.334474 9.547273 1.081666 33 H 3.230931 2.150410 6.103752 12.181666 3.146732 34 H 3.242905 4.991460 1.871942 8.084208 4.357446 35 H 5.084452 6.085216 3.317764 10.924895 6.118984 36 H 6.859851 8.892868 3.349004 7.722094 8.169673 37 H 6.823230 9.041342 4.066004 5.637482 8.038994 38 H 7.994295 10.234718 5.828125 3.490078 9.040874 39 H 6.579661 8.605845 4.881069 3.490958 7.420404 40 H 5.109449 7.161622 2.511443 5.648274 6.179685 41 H 4.072357 4.328925 4.902361 10.586845 4.387620 42 H 6.988081 5.959729 8.262315 14.807610 6.902133 43 H 6.628169 5.917612 7.425747 14.614084 6.839527 44 H 3.262652 3.967575 4.052662 10.891570 4.125047 45 H 2.527281 4.201077 2.745475 9.134493 3.762562 46 H 5.591103 6.853006 2.959153 9.580240 6.575723 47 H 6.617684 7.836869 3.472866 10.541557 7.684961 48 H 6.029001 6.810041 4.157534 11.270982 6.880178 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324571 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811113 3.913765 2.553548 1.532997 0.000000 16 C 5.413823 2.953152 2.505734 1.501883 2.481029 17 C 7.162697 4.732638 4.781315 3.914690 4.691842 18 C 6.619399 4.331689 4.226576 3.661960 4.345279 19 C 10.280556 8.883285 8.850662 8.888982 9.228023 20 C 7.320888 5.299320 5.225563 4.916105 5.463688 21 C 8.295188 6.323303 6.462124 6.129657 6.763747 22 C 9.166431 7.399315 7.522815 7.323886 7.871965 23 C 9.169134 7.597751 7.555085 7.514612 7.902891 24 C 8.297688 6.772553 6.532887 6.569572 6.831105 25 C 7.331432 5.582422 5.284250 5.209781 5.523506 26 C 3.187091 2.502825 1.520208 2.534754 3.001396 27 C 3.557425 3.558758 2.529379 3.631768 3.688128 28 C 4.185379 4.691573 3.804258 4.784193 4.697686 29 C 4.494186 5.048800 4.347016 5.135726 5.138178 30 C 4.200654 4.366724 3.844402 4.425718 4.666265 31 C 3.552005 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157551 6.595790 7.552560 33 H 1.080664 2.847616 3.526448 4.801392 5.821311 34 H 4.364494 2.663453 1.921354 2.472200 3.049020 35 H 4.863115 2.745083 2.170145 1.093045 2.158209 36 H 8.081065 5.685939 5.840138 4.953268 5.697656 37 H 8.534719 6.468561 6.753683 6.299224 7.052489 38 H 9.997873 8.253988 8.482737 8.257851 8.857755 39 H 8.554359 7.242179 6.880381 7.045085 7.164577 40 H 6.797922 5.117146 4.578723 4.582195 4.736012 41 H 3.863577 3.802577 2.722950 3.875161 3.838176 42 H 5.318196 6.093946 5.431337 6.189486 6.109515 43 H 4.864081 5.049452 4.694523 5.099556 5.379663 44 H 2.727924 1.090509 2.193505 2.811188 4.225849 45 H 3.309906 1.091116 2.181704 2.753183 4.188164 46 H 5.988317 4.210885 2.772383 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768975 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032162 2.500746 3.716798 1.403201 22 C 5.971902 4.410160 3.771769 2.451249 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942879 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717153 1.402991 26 C 3.850544 6.217401 5.715613 10.202078 6.705112 27 C 4.868780 7.214312 6.515927 10.419087 7.308476 28 C 6.129098 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977057 8.523976 12.809308 9.494954 30 C 5.864785 8.201891 7.933825 12.641659 9.044856 31 C 4.514005 6.830162 6.574581 11.406433 7.713092 32 H 6.758558 7.926612 7.030996 8.800437 7.105320 33 H 5.676883 7.564100 7.156317 11.192942 8.008627 34 H 2.412662 4.131637 3.108427 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611643 2.942261 37 H 4.824481 2.746880 2.727971 4.584404 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409002 39 H 6.175213 5.882385 4.631250 2.673440 3.409763 40 H 3.766952 4.026879 2.681383 4.593319 2.152995 41 H 4.889203 7.110274 6.236283 9.646881 6.839747 42 H 7.644922 10.048575 9.603941 13.824433 10.567570 43 H 6.510080 8.765703 8.639048 13.542103 9.826073 44 H 3.359338 5.080126 4.953222 9.799768 6.063434 45 H 2.559072 3.872515 3.486174 8.044686 4.415596 46 H 2.756284 4.797768 4.168816 8.517952 5.050225 47 H 2.702937 4.532667 4.420989 9.432996 5.596840 48 H 3.435155 5.726841 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968002 8.999672 8.949210 7.849418 6.649554 27 C 8.626999 9.520605 9.268621 8.057416 6.989157 28 C 10.013296 10.904909 10.627499 9.395508 8.354344 29 C 10.780215 11.772963 11.622262 10.444055 9.319500 30 C 10.267469 11.363578 11.376870 10.291338 9.073662 31 C 8.911901 10.034659 10.110766 9.076595 7.823981 32 H 7.864973 8.296960 8.020480 7.270330 6.782633 33 H 9.012692 9.970507 10.030212 9.139624 8.090970 34 H 5.029867 5.920577 5.767984 4.661198 3.470822 35 H 6.797955 8.064100 8.383661 7.524503 6.151328 36 H 2.940040 4.261533 5.278859 5.290426 4.290535 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395894 2.144952 1.084694 41 H 8.174320 8.951597 8.567899 7.305632 6.341097 42 H 11.858782 12.839070 12.658866 11.460848 10.359847 43 H 11.003310 12.152298 12.248398 11.207919 9.956675 44 H 7.009018 8.164343 8.484999 7.726762 6.498025 45 H 5.334365 6.431901 6.740049 6.042468 4.861813 46 H 6.414723 7.393659 7.255683 6.089240 4.861915 47 H 6.811115 7.960438 8.092360 7.110098 5.798278 48 H 7.818086 8.910455 8.888925 7.764458 6.488297 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507453 5.412426 6.187838 6.973175 7.047665 33 H 3.029292 3.508510 3.875975 3.858777 3.417014 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009111 5.062305 4.101967 36 H 7.271819 8.289980 9.586968 10.019022 9.199555 37 H 8.272384 9.073426 10.446809 11.099647 10.461942 38 H 9.975294 10.539652 11.924944 12.764277 12.310595 39 H 8.075285 8.096885 9.379050 10.520080 10.510192 40 H 5.840308 6.067419 7.410452 8.422164 8.265154 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960292 4.030878 45 H 3.453172 4.465113 5.683957 6.108613 5.413789 46 H 3.330035 3.685493 4.786091 5.491251 5.257745 47 H 4.009213 4.748956 5.679617 6.002478 5.433567 48 H 2.665093 3.207616 3.966943 4.283547 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363946 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985344 4.936060 0.000000 35 H 2.822181 7.099969 4.713914 3.478380 0.000000 36 H 7.829337 8.731690 8.488305 5.171526 5.219349 37 H 9.082487 8.325378 9.186852 5.558756 6.815436 38 H 10.966886 9.045860 10.806740 6.942841 8.936767 39 H 9.374308 7.323430 9.420859 4.961537 8.060673 40 H 7.073779 6.435353 7.515567 2.703055 5.604240 41 H 3.371247 5.057742 4.093705 3.176216 4.531416 42 H 3.392061 7.730308 4.620833 6.934219 6.071493 43 H 2.137771 7.852123 3.940480 6.552809 4.572806 44 H 2.797306 5.163311 2.684352 3.641833 2.564984 45 H 4.096395 4.613527 3.793070 2.552803 3.055599 46 H 4.260118 7.310131 6.158535 2.615643 3.063795 47 H 4.433353 8.529830 6.745887 3.862469 2.517341 48 H 3.079645 7.765034 5.621501 3.717315 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726963 2.462532 0.000000 39 H 6.304205 4.963918 4.307886 0.000000 40 H 4.757357 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732056 9.991658 7.243284 5.377491 42 H 11.087155 12.184171 13.834867 11.494641 9.442887 43 H 9.714904 11.114580 13.068611 11.478548 9.188249 44 H 5.966042 7.011630 8.965314 8.253372 6.074653 45 H 4.771278 5.428308 7.243964 6.627345 4.575152 46 H 5.814004 6.860872 8.424754 6.308700 3.967788 47 H 5.432689 7.011845 8.900483 7.515392 5.117043 48 H 6.732077 8.111644 9.907445 8.018082 5.634638 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956903 4.509779 0.000000 45 H 4.539679 7.164240 6.067642 1.773169 0.000000 46 H 3.523838 6.455168 6.092779 4.758810 4.400522 47 H 4.916977 6.925726 6.014431 4.911443 4.844896 48 H 3.563072 5.188433 4.586212 4.420227 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676434187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132371437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000161 -0.000003068 -0.000001870 2 9 -0.000000408 -0.000001628 -0.000000978 3 9 0.000002226 0.000002624 0.000001216 4 8 0.000000644 0.000000789 0.000000107 5 7 -0.000002219 0.000000860 0.000000692 6 7 -0.000001975 0.000001419 0.000001293 7 7 -0.000002814 0.000002107 0.000001855 8 7 0.000000281 -0.000000853 -0.000000665 9 7 0.000000014 0.000002031 0.000001122 10 6 -0.000002701 0.000002257 0.000002069 11 6 -0.000002433 0.000001127 0.000001311 12 6 -0.000001502 -0.000000617 -0.000000072 13 6 0.000000277 -0.000000006 -0.000000207 14 6 0.000000731 -0.000001381 -0.000000872 15 6 0.000002336 -0.000000986 -0.000000993 16 6 0.000000364 -0.000001697 -0.000001168 17 6 -0.000000503 -0.000002462 -0.000001656 18 6 0.000000089 -0.000001440 -0.000000811 19 6 0.000000401 0.000001236 0.000001120 20 6 0.000000054 -0.000000695 -0.000000294 21 6 -0.000000758 -0.000000986 -0.000000741 22 6 -0.000000537 -0.000000435 -0.000000163 23 6 -0.000000152 0.000000795 0.000000464 24 6 0.000000760 0.000001105 0.000000436 25 6 0.000000745 0.000000380 0.000000112 26 6 0.000000437 0.000000197 0.000000102 27 6 0.000001319 0.000001256 0.000000495 28 6 0.000001244 0.000001588 0.000000988 29 6 0.000001183 0.000000890 0.000000259 30 6 0.000000565 -0.000000245 -0.000000267 31 6 -0.000000041 -0.000000498 -0.000000235 32 1 -0.000002996 0.000003086 0.000002454 33 1 -0.000002310 0.000000715 0.000000859 34 1 0.000000602 0.000000300 0.000000412 35 1 0.000000317 -0.000001951 -0.000001349 36 1 -0.000000608 -0.000003166 -0.000001849 37 1 -0.000001292 -0.000001858 -0.000000973 38 1 -0.000001220 -0.000000676 -0.000000192 39 1 0.000001382 0.000001898 0.000001000 40 1 0.000001304 0.000000709 0.000000190 41 1 0.000001441 0.000001848 0.000000913 42 1 0.000001347 0.000001145 0.000000515 43 1 0.000000132 -0.000000815 -0.000000545 44 1 -0.000001855 -0.000000980 -0.000000441 45 1 -0.000001708 -0.000000539 -0.000000023 46 1 0.000002701 -0.000000438 -0.000000774 47 1 0.000002701 -0.000001983 -0.000001744 48 1 0.000002600 -0.000000962 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 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= 4.55D-12 DEPred=-1.37D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00298 0.00331 0.00467 0.00684 Eigenvalues --- 0.00877 0.00969 0.01516 0.01608 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02310 0.02458 Eigenvalues --- 0.02493 0.02591 0.03172 0.03424 0.04683 Eigenvalues --- 0.04826 0.04905 0.05270 0.05520 0.05558 Eigenvalues --- 0.05637 0.06061 0.06316 0.06718 0.07271 Eigenvalues --- 0.07319 0.08474 0.08500 0.09372 0.12709 Eigenvalues --- 0.15080 0.15727 0.15788 0.15918 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16039 0.16104 0.16160 0.16972 0.18541 Eigenvalues --- 0.19298 0.20758 0.21336 0.22015 0.22175 Eigenvalues --- 0.22711 0.22975 0.23440 0.23718 0.23976 Eigenvalues --- 0.24413 0.24739 0.24939 0.24979 0.25064 Eigenvalues --- 0.25212 0.25526 0.25822 0.26012 0.27623 Eigenvalues --- 0.27897 0.29198 0.29735 0.30236 0.30571 Eigenvalues --- 0.31940 0.33613 0.34395 0.34456 0.34588 Eigenvalues --- 0.34604 0.34822 0.34900 0.34975 0.35302 Eigenvalues --- 0.35363 0.35390 0.35420 0.35432 0.35464 Eigenvalues --- 0.35666 0.35916 0.36045 0.36667 0.37133 Eigenvalues --- 0.41042 0.41479 0.42180 0.42308 0.42907 Eigenvalues --- 0.43075 0.43770 0.45380 0.46379 0.46533 Eigenvalues --- 0.46800 0.46989 0.47248 0.47403 0.47763 Eigenvalues --- 0.48241 0.48254 0.49512 0.51534 0.52286 Eigenvalues --- 0.53042 0.54223 0.54961 0.56310 0.59535 Eigenvalues --- 0.63893 0.67568 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.54225826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38397716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 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 0.000029 0.000004 NO Predicted change in Energy=-1.938561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463639 9.476477 0.054195 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083064 11.159942 5.095572 6 7 0 2.108606 10.875454 5.924744 7 7 0 2.701053 12.489807 4.454100 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815002 4.264352 11.912642 10 6 0 3.051115 11.699782 5.501921 11 6 0 1.454268 12.114829 4.224519 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387658 8.321987 4.372563 15 6 0 -1.376607 7.099723 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016110 4.736561 11.211093 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089847 6.417360 10.052413 22 6 0 0.857283 5.852930 10.892012 23 6 0 2.034551 5.316109 10.349396 24 6 0 2.251877 5.351113 8.964617 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394068 10.599763 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024324 11.735886 5.972622 33 1 0 0.793107 12.501570 3.462199 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739548 7.104386 8.979591 37 1 0 -0.985674 6.851924 10.484634 38 1 0 0.697503 5.832505 11.965097 39 1 0 3.163855 4.934734 8.549106 40 1 0 1.454588 5.937099 7.061522 41 1 0 1.972571 8.706204 2.480962 42 1 0 0.543263 10.955759 -0.885248 43 1 0 -1.529947 11.547877 0.425555 44 1 0 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6.302272 9.520393 4.940307 5.874665 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505261 12.134595 7.885955 9.077229 20 C 3.979970 7.583785 9.424358 4.683584 5.987956 21 C 4.700469 8.667722 10.763032 5.996163 6.959747 22 C 6.075080 9.888215 11.539877 6.874579 7.862193 23 C 6.759610 10.151810 11.112333 6.676526 7.915705 24 C 6.290313 9.249870 9.821360 5.529444 7.076591 25 C 4.973014 7.936104 8.907137 4.400267 6.065416 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926561 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993137 6.874628 6.524450 4.708023 3.122810 33 H 6.729286 3.345978 4.853489 4.245970 2.133529 34 H 4.077171 4.769230 5.746973 0.978844 3.236521 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600126 6.001663 6.793049 37 H 4.426903 8.677649 11.295137 6.499866 7.202825 38 H 6.776671 10.749576 12.580435 7.893363 8.701759 39 H 7.115664 9.692851 9.658222 5.725040 7.416860 40 H 4.911200 7.321502 7.915049 3.567335 5.592949 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108777 2.313045 6.128049 3.364909 2.072401 45 H 3.472705 3.844659 6.735635 2.717751 2.046475 46 H 4.221849 4.646619 5.538240 2.604044 5.144142 47 H 3.518551 4.379327 6.626883 3.933247 5.938435 48 H 4.646062 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389519 0.000000 9 N 9.081486 11.159249 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847157 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466749 13 C 3.268458 4.342348 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327312 6.707201 16 C 4.710356 6.397646 1.304286 8.879956 5.967916 17 C 5.995941 8.001184 2.305011 7.760186 7.316408 18 C 5.206652 7.320445 1.376170 6.856125 6.510843 19 C 8.151997 10.289268 6.471223 1.163349 9.004572 20 C 5.574098 7.803865 2.454857 5.389471 6.796528 21 C 6.461072 8.718075 3.724408 4.831536 7.647000 22 C 7.173933 9.428379 4.867728 3.509041 8.249343 23 C 7.105586 9.309172 5.075066 2.592284 8.079771 24 C 6.307116 8.456210 4.238823 3.509309 7.275621 25 C 5.490992 7.664838 2.858262 4.832211 6.593762 26 C 3.957316 4.230378 4.394375 11.253221 4.541355 27 C 4.286091 4.257658 5.157090 11.402458 4.592486 28 C 5.350239 4.781226 6.512012 12.711426 5.402527 29 C 6.050887 5.254152 7.185998 13.809726 6.094641 30 C 5.823033 5.227651 6.663083 13.695346 6.055400 31 C 4.846140 4.735502 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334498 9.547328 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242911 4.991486 1.871943 8.084205 4.357463 35 H 5.084452 6.085211 3.317764 10.924894 6.118982 36 H 6.859858 8.892860 3.349003 7.722092 8.169678 37 H 6.823193 9.041295 4.065997 5.637484 8.038957 38 H 7.994274 10.234693 5.828121 3.490079 9.040856 39 H 6.579740 8.605950 4.881072 3.490956 7.420507 40 H 5.109535 7.161724 2.511448 5.648274 6.179787 41 H 4.072319 4.328928 4.902363 10.586840 4.387592 42 H 6.988042 5.959698 8.262316 14.807606 6.902087 43 H 6.628145 5.917582 7.425746 14.614082 6.839495 44 H 3.262657 3.967569 4.052659 10.891571 4.125047 45 H 2.527291 4.201077 2.745480 9.134494 3.762569 46 H 5.591096 6.853020 2.959147 9.580229 6.575726 47 H 6.617682 7.836873 3.472864 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270972 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619403 4.331682 4.226573 3.661959 4.345279 19 C 10.280583 8.883286 8.850660 8.888979 9.228016 20 C 7.320899 5.299317 5.225560 4.916103 5.463685 21 C 8.295167 6.323276 6.462107 6.129651 6.763749 22 C 9.166419 7.399295 7.522801 7.323881 7.871964 23 C 9.169157 7.597751 7.555083 7.514610 7.902885 24 C 8.297745 6.772575 6.532898 6.569573 6.831093 25 C 7.331487 5.582446 5.284263 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135730 5.138186 30 C 4.200641 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552555 33 H 1.080664 2.847614 3.526465 4.801397 5.821325 34 H 4.364520 2.663457 1.921355 2.472200 3.049016 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685925 5.840132 4.953269 5.697664 37 H 8.534666 6.468514 6.753654 6.299214 7.052494 38 H 9.997841 8.253955 8.482716 8.257845 8.857758 39 H 8.554444 7.242217 6.880403 7.045089 7.164562 40 H 6.798009 5.117193 4.578752 4.582200 4.735993 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189490 6.109524 43 H 4.864063 5.049450 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751142 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933823 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713090 32 H 6.758571 7.926627 7.031020 8.800490 7.105354 33 H 5.676882 7.564080 7.156315 11.192965 8.008633 34 H 2.412663 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644924 10.048574 9.603941 13.824430 10.567569 43 H 6.510080 8.765699 8.639046 13.542101 9.826070 44 H 3.359328 5.080107 4.953211 9.799768 6.063427 45 H 2.559074 3.872503 3.486169 8.044686 4.415593 46 H 2.756284 4.797773 4.168814 8.517942 5.050221 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057427 6.989171 28 C 10.013280 10.904893 10.627496 9.395519 8.354357 29 C 10.780199 11.772948 11.622260 10.444065 9.319512 30 C 10.267453 11.363563 11.376867 10.291348 9.073674 31 C 8.911885 10.034645 10.110763 9.076605 7.823993 32 H 7.864975 8.296971 8.020529 7.270416 6.782712 33 H 9.012666 9.970489 10.030230 9.139675 8.091019 34 H 5.029852 5.920563 5.767981 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305644 6.341112 42 H 11.858766 12.839055 12.658863 11.460858 10.359859 43 H 11.003295 12.152285 12.248396 11.207929 9.956685 44 H 7.008989 8.164320 8.484996 7.726780 6.498044 45 H 5.334337 6.431878 6.740048 6.042489 4.861838 46 H 6.414723 7.393657 7.255674 6.089224 4.861900 47 H 6.811126 7.960446 8.092356 7.110082 5.798262 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187784 6.973124 7.047625 33 H 3.029315 3.508546 3.876007 3.858796 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272356 9.073399 10.446781 11.099619 10.461915 38 H 9.975272 10.539629 11.924921 12.764254 12.310574 39 H 8.075306 8.096908 9.379073 10.520102 10.510213 40 H 5.840335 6.067449 7.410481 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822180 7.099968 4.713907 3.478381 0.000000 36 H 7.829332 8.731703 8.488279 5.171522 5.219350 37 H 9.082460 8.325349 9.186793 5.558731 6.815426 38 H 10.966865 9.045850 10.806704 6.942822 8.936761 39 H 9.374328 7.323548 9.420938 4.961557 8.060679 40 H 7.073803 6.435463 7.515647 2.703091 5.604246 41 H 3.371247 5.057703 4.093747 3.176216 4.531420 42 H 3.392062 7.730250 4.620849 6.934220 6.071495 43 H 2.137771 7.852085 3.940472 6.552809 4.572806 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552806 3.055605 46 H 4.260121 7.310130 6.158560 2.615637 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621517 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732029 9.991634 7.243308 5.377525 42 H 11.087154 12.184143 13.834843 11.494663 9.442913 43 H 9.714900 11.114553 13.068590 11.478568 9.188271 44 H 5.966021 7.011580 8.965279 8.253405 6.074691 45 H 4.771265 5.428258 7.243930 6.627381 4.575199 46 H 5.814010 6.860877 8.424755 6.308679 3.967763 47 H 5.432704 7.011866 8.900497 7.515368 5.117012 48 H 6.732085 8.111646 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678481245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134418179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000026 0.000007 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000352 -0.000002978 -0.000001873 2 9 -0.000000484 -0.000001587 -0.000000930 3 9 0.000002155 0.000002611 0.000001268 4 8 0.000000650 0.000000723 0.000000427 5 7 -0.000001888 0.000000617 0.000001021 6 7 -0.000002470 0.000001563 0.000001138 7 7 -0.000002604 0.000002318 0.000001821 8 7 0.000000303 -0.000000846 -0.000000636 9 7 0.000000093 0.000001974 0.000001208 10 6 -0.000002769 0.000002172 0.000002054 11 6 -0.000002628 0.000000900 0.000001159 12 6 -0.000001287 -0.000000185 0.000000044 13 6 0.000000004 -0.000000161 -0.000000142 14 6 0.000000816 -0.000001196 -0.000001019 15 6 0.000002243 -0.000001186 -0.000001181 16 6 0.000000576 -0.000001760 -0.000000976 17 6 -0.000000309 -0.000002582 -0.000001517 18 6 0.000000125 -0.000001382 -0.000001023 19 6 0.000000211 0.000001357 0.000000968 20 6 0.000000003 -0.000000660 -0.000000523 21 6 -0.000000702 -0.000001096 -0.000000537 22 6 -0.000000809 -0.000000337 -0.000000091 23 6 0.000000122 0.000000673 0.000000364 24 6 0.000000787 0.000001123 0.000000489 25 6 0.000000744 0.000000463 0.000000123 26 6 0.000000531 0.000000162 -0.000000032 27 6 0.000001081 0.000001247 0.000000695 28 6 0.000001469 0.000001587 0.000000729 29 6 0.000001123 0.000000875 0.000000316 30 6 0.000000382 -0.000000215 -0.000000124 31 6 0.000000226 -0.000000570 -0.000000397 32 1 -0.000002966 0.000003072 0.000002496 33 1 -0.000002281 0.000000740 0.000000804 34 1 0.000000570 0.000000492 0.000000142 35 1 0.000000363 -0.000001986 -0.000001320 36 1 -0.000000758 -0.000003136 -0.000001868 37 1 -0.000001298 -0.000001928 -0.000000950 38 1 -0.000001242 -0.000000714 -0.000000193 39 1 0.000001404 0.000001948 0.000000982 40 1 0.000001357 0.000000709 0.000000252 41 1 0.000001458 0.000001849 0.000000904 42 1 0.000001373 0.000001147 0.000000465 43 1 0.000000158 -0.000000809 -0.000000550 44 1 -0.000001828 -0.000001048 -0.000000272 45 1 -0.000001704 -0.000000644 -0.000000166 46 1 0.000002717 -0.000000423 -0.000000756 47 1 0.000002737 -0.000001924 -0.000001717 48 1 0.000002596 -0.000000970 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001348 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 0.000000054 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= 1.68D-11 DEPred=-1.94D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00274 0.00318 0.00437 0.00814 Eigenvalues --- 0.00868 0.00968 0.01503 0.01609 0.01656 Eigenvalues --- 0.01814 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02292 0.02310 0.02462 Eigenvalues --- 0.02491 0.02560 0.03174 0.03422 0.04680 Eigenvalues --- 0.04824 0.04899 0.05275 0.05532 0.05569 Eigenvalues --- 0.05637 0.06075 0.06288 0.06748 0.07319 Eigenvalues --- 0.07387 0.08476 0.08521 0.09373 0.12745 Eigenvalues --- 0.15305 0.15759 0.15808 0.15946 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16013 0.16020 Eigenvalues --- 0.16044 0.16105 0.16184 0.17079 0.18564 Eigenvalues --- 0.19391 0.20707 0.21419 0.22019 0.22129 Eigenvalues --- 0.22647 0.22973 0.23462 0.23721 0.23990 Eigenvalues --- 0.24410 0.24734 0.24939 0.24980 0.25062 Eigenvalues --- 0.25199 0.25518 0.25820 0.26012 0.27648 Eigenvalues --- 0.27974 0.29188 0.29745 0.30238 0.30608 Eigenvalues --- 0.31971 0.33615 0.34394 0.34453 0.34589 Eigenvalues --- 0.34604 0.34831 0.34905 0.34983 0.35302 Eigenvalues --- 0.35364 0.35390 0.35417 0.35429 0.35467 Eigenvalues --- 0.35666 0.35915 0.36050 0.36672 0.37154 Eigenvalues --- 0.41177 0.41472 0.42261 0.42327 0.42902 Eigenvalues --- 0.43225 0.43833 0.45381 0.46309 0.46550 Eigenvalues --- 0.46801 0.46994 0.47265 0.47486 0.47765 Eigenvalues --- 0.48268 0.48373 0.49482 0.51684 0.52328 Eigenvalues --- 0.53296 0.54207 0.54838 0.56300 0.59624 Eigenvalues --- 0.64225 0.67666 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.95750790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51017 0.48983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 0.00000 2.56182 R4 2.54427 0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 -0.00000 0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 -0.00000 0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 -0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 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-3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 -0.00000 0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 -0.00000 0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 -0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 -0.00000 0.00000 3.10240 D107 -3.13141 0.00000 -0.00000 0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 -0.00000 0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 -0.00000 0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.690907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014386 10.796723 2.824220 3 9 0 2.463628 9.476465 0.054187 4 8 0 1.049204 8.394199 4.507265 5 7 0 1.083070 11.159940 5.095574 6 7 0 2.108604 10.875451 5.924755 7 7 0 2.701071 12.489789 4.454103 8 7 0 -0.529424 7.361504 6.476581 9 7 0 3.815006 4.264363 11.912644 10 6 0 3.051121 11.699771 5.501932 11 6 0 1.454286 12.114817 4.224516 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084110 9.167656 4.204791 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376613 7.099729 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201421 7.296695 8.061921 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111775 6.450666 8.664173 21 6 0 -0.089859 6.417339 10.052411 22 6 0 0.857272 5.852911 10.892010 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251891 5.351142 8.964621 25 6 0 1.295183 5.914877 8.134210 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323561 2.033318 28 6 0 1.350478 9.800569 0.738705 29 6 0 0.394061 10.599759 0.128397 30 6 0 -0.749455 10.926332 0.851613 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024328 11.735873 5.972640 33 1 0 0.793133 12.501556 3.462188 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104376 8.979588 37 1 0 -0.985696 6.851882 10.484631 38 1 0 0.697484 5.832468 11.965093 39 1 0 3.163879 4.934783 8.549112 40 1 0 1.454610 5.937142 7.061527 41 1 0 1.972564 8.706198 2.480957 42 1 0 0.543255 10.955753 -0.885253 43 1 0 -1.529951 11.547879 0.425554 44 1 0 -0.974892 11.057113 4.874055 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414213 3.858135 5.491412 2.827822 0.000000 6 N 5.917874 5.159318 6.045393 3.047658 1.349146 7 N 7.604113 5.268636 5.338142 4.416486 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351486 9 N 9.344855 12.619547 13.023642 8.918791 10.073971 10 C 7.198375 5.800430 5.913219 3.990468 2.080810 11 C 6.559028 3.966091 5.036995 3.753270 1.344743 12 C 4.052477 3.005789 5.794373 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744801 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302276 9.520393 4.940309 5.874670 18 C 2.541743 6.310381 8.754561 4.026057 5.293263 19 C 8.184123 11.505261 12.134597 7.885956 9.077220 20 C 3.979970 7.583786 9.424359 4.683586 5.987952 21 C 4.700469 8.667730 10.763040 5.996172 6.959760 22 C 6.075079 9.888222 11.539885 6.874587 7.862201 23 C 6.759611 10.151810 11.112334 6.676527 7.915697 24 C 6.290315 9.249864 9.821352 5.529437 7.076567 25 C 4.973016 7.936098 8.907129 4.400258 6.065392 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423556 3.626439 2.351181 2.647256 3.572705 28 C 7.602491 4.082157 1.346369 4.033695 4.571838 29 C 7.848439 3.620342 2.355929 4.946534 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993137 6.874635 6.524477 4.708021 3.122810 33 H 6.729301 3.345986 4.853472 4.245956 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236515 35 H 2.858949 2.265104 6.244396 3.361204 4.105493 36 H 2.451056 7.214419 10.600126 6.001665 6.793055 37 H 4.426902 8.677664 11.295151 6.499882 7.202853 38 H 6.776670 10.749587 12.580448 7.893375 8.701777 39 H 7.115666 9.692840 9.658208 5.725026 7.416823 40 H 4.911203 7.321490 7.915032 3.567314 5.592908 41 H 6.561677 4.514852 2.593004 2.248525 3.694356 42 H 8.887260 4.508549 2.599745 5.991394 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365394 44 H 4.108791 2.313044 6.128050 3.364909 2.072402 45 H 3.472712 3.844656 6.735638 2.717752 2.046474 46 H 4.221845 4.646619 5.538232 2.604045 5.144140 47 H 3.518542 4.379328 6.626877 3.933248 5.938435 48 H 4.646057 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389509 0.000000 9 N 9.081471 11.159226 7.616898 0.000000 10 C 1.321597 1.358164 5.708835 9.847134 0.000000 11 C 2.203400 1.322040 5.621466 11.238769 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268462 4.342345 2.936242 9.932592 4.233658 14 C 4.599273 5.839084 2.466981 10.019226 5.691014 15 C 5.704418 6.833288 3.156346 10.327318 6.707201 16 C 4.710352 6.397644 1.304286 8.879957 5.967911 17 C 5.995939 8.001187 2.305011 7.760187 7.316407 18 C 5.206646 7.320440 1.376170 6.856126 6.510835 19 C 8.151983 10.289246 6.471224 1.163349 9.004550 20 C 5.574088 7.803855 2.454857 5.389471 6.796515 21 C 6.461080 8.718084 3.724410 4.831536 7.647006 22 C 7.173937 9.428382 4.867730 3.509041 8.249344 23 C 7.105572 9.309153 5.075067 2.592284 8.079751 24 C 6.307084 8.456171 4.238822 3.509310 7.275580 25 C 5.490960 7.664801 2.858260 4.832212 6.593724 26 C 3.957326 4.230381 4.394374 11.253222 4.541363 27 C 4.286106 4.257660 5.157089 11.402460 4.592499 28 C 5.350256 4.781233 6.512011 12.711428 5.402545 29 C 6.050903 5.254164 7.185997 13.809728 6.094659 30 C 5.823045 5.227663 6.663083 13.695347 6.055415 31 C 4.846149 4.735510 5.331357 12.482890 5.329163 32 H 2.100622 2.150663 6.334486 9.547299 1.081666 33 H 3.230931 2.150410 6.103758 12.181678 3.146732 34 H 3.242906 4.991473 1.871943 8.084206 4.357453 35 H 5.084451 6.085213 3.317764 10.924895 6.118983 36 H 6.859857 8.892866 3.349004 7.722093 8.169678 37 H 6.823216 9.041323 4.066001 5.637483 8.038980 38 H 7.994287 10.234709 5.828123 3.490079 9.040868 39 H 6.579696 8.605894 4.881070 3.490957 7.420450 40 H 5.109487 7.161669 2.511445 5.648274 6.179731 41 H 4.072335 4.328925 4.902362 10.586842 4.387602 42 H 6.988060 5.959712 8.262316 14.807607 6.902108 43 H 6.628156 5.917596 7.425747 14.614082 6.839510 44 H 3.262655 3.967571 4.052661 10.891571 4.125047 45 H 2.527287 4.201077 2.745478 9.134494 3.762566 46 H 5.591098 6.853013 2.959151 9.580236 6.575723 47 H 6.617683 7.836871 3.472865 10.541555 7.684960 48 H 6.028993 6.810041 4.157533 11.270978 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505734 1.501883 2.481029 17 C 7.162692 4.732633 4.781313 3.914690 4.691845 18 C 6.619402 4.331686 4.226575 3.661960 4.345279 19 C 10.280569 8.883285 8.850661 8.888981 9.228021 20 C 7.320894 5.299319 5.225562 4.916104 5.463687 21 C 8.295179 6.323291 6.462116 6.129654 6.763748 22 C 9.166426 7.399306 7.522808 7.323883 7.871965 23 C 9.169145 7.597751 7.555084 7.514611 7.902889 24 C 8.297715 6.772563 6.532891 6.569572 6.831100 25 C 7.331458 5.582433 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529378 3.631770 3.688133 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494181 5.048798 4.347016 5.135728 5.138182 30 C 4.200648 4.366722 3.844402 4.425718 4.666267 31 C 3.552001 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157547 6.595790 7.552556 33 H 1.080664 2.847615 3.526458 4.801395 5.821319 34 H 4.364507 2.663455 1.921355 2.472201 3.049020 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697660 37 H 8.534696 6.468540 6.753670 6.299219 7.052491 38 H 9.997859 8.253973 8.482727 8.257848 8.857757 39 H 8.554398 7.242196 6.880390 7.045087 7.164571 40 H 6.797962 5.117167 4.578735 4.582197 4.736004 41 H 3.863585 3.802573 2.722950 3.875164 3.838182 42 H 5.318190 6.093943 5.431337 6.189488 6.109519 43 H 4.864072 5.049451 4.694523 5.099557 5.379663 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988326 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214312 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758565 7.926622 7.031009 8.800462 7.105338 33 H 5.676884 7.564091 7.156317 11.192953 8.008631 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765702 8.639047 13.542101 9.826072 44 H 3.359334 5.080119 4.953218 9.799768 6.063431 45 H 2.559073 3.872511 3.486173 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517948 5.050224 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435155 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999665 8.949209 7.849423 6.649559 27 C 8.626991 9.520597 9.268619 8.057420 6.989163 28 C 10.013288 10.904901 10.627497 9.395512 8.354349 29 C 10.780207 11.772956 11.622261 10.444059 9.319505 30 C 10.267461 11.363571 11.376868 10.291342 9.073667 31 C 8.911894 10.034652 10.110764 9.076599 7.823986 32 H 7.864977 8.296968 8.020504 7.270369 6.782669 33 H 9.012681 9.970499 10.030221 9.139648 8.090994 34 H 5.029860 5.920570 5.767982 4.661202 3.470827 35 H 6.797952 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174312 8.951589 8.567897 7.305637 6.341103 42 H 11.858774 12.839063 12.658864 11.460852 10.359852 43 H 11.003303 12.152292 12.248397 11.207923 9.956679 44 H 7.009006 8.164333 8.484998 7.726770 6.498033 45 H 5.334353 6.431891 6.740049 6.042478 4.861825 46 H 6.414724 7.393659 7.255680 6.089234 4.861909 47 H 6.811120 7.960442 8.092359 7.110091 5.798271 48 H 7.818086 8.910454 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412403 6.187807 6.973146 7.047643 33 H 3.029305 3.508531 3.875993 3.858788 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271818 8.289980 9.586968 10.019022 9.199555 37 H 8.272372 9.073414 10.446796 11.099635 10.461930 38 H 9.975284 10.539641 11.924933 12.764267 12.310586 39 H 8.075293 8.096894 9.379059 10.520089 10.510201 40 H 5.840319 6.067432 7.410465 8.422176 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030876 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330037 3.685498 4.786097 5.491256 5.257747 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363932 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985349 4.936075 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829335 8.731699 8.488293 5.171524 5.219350 37 H 9.082475 8.325369 9.186825 5.558745 6.815431 38 H 10.966877 9.045859 10.806724 6.942832 8.936764 39 H 9.374316 7.323483 9.420896 4.961545 8.060675 40 H 7.073789 6.435402 7.515605 2.703070 5.604243 41 H 3.371247 5.057719 4.093728 3.176216 4.531419 42 H 3.392062 7.730275 4.620843 6.934220 6.071495 43 H 2.137771 7.852102 3.940477 6.552809 4.572806 44 H 2.797305 5.163313 2.684343 3.641834 2.564980 45 H 4.096395 4.613532 3.793065 2.552806 3.055601 46 H 4.260118 7.310129 6.158549 2.615641 3.063795 47 H 4.433352 8.529829 6.745892 3.862469 2.517341 48 H 3.079645 7.765026 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732044 9.991646 7.243294 5.377506 42 H 11.087155 12.184158 13.834856 11.494650 9.442898 43 H 9.714903 11.114568 13.068602 11.478557 9.188259 44 H 5.966034 7.011608 8.965299 8.253387 6.074670 45 H 4.771273 5.428287 7.243949 6.627361 4.575173 46 H 5.814006 6.860875 8.424755 6.308692 3.967778 47 H 5.432695 7.011855 8.900490 7.515382 5.117030 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539676 7.164237 6.067642 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400523 47 H 4.916983 6.925731 6.014431 4.911440 4.844898 48 H 3.563077 5.188438 4.586212 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677443079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133380163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000012 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2048 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000175 -0.000003030 -0.000001880 2 9 -0.000000509 -0.000001591 -0.000000919 3 9 0.000002106 0.000002639 0.000001302 4 8 0.000000629 0.000000748 0.000000332 5 7 -0.000002078 0.000000731 0.000000746 6 7 -0.000002170 0.000001378 0.000001381 7 7 -0.000002898 0.000002116 0.000001918 8 7 0.000000458 -0.000000905 -0.000000638 9 7 0.000000113 0.000001974 0.000001219 10 6 -0.000002700 0.000002342 0.000001911 11 6 -0.000002313 0.000001207 0.000001136 12 6 -0.000001472 -0.000000408 0.000000025 13 6 0.000000169 -0.000000176 -0.000000116 14 6 0.000000751 -0.000001321 -0.000000948 15 6 0.000002302 -0.000001126 -0.000001128 16 6 0.000000312 -0.000001591 -0.000001148 17 6 -0.000000378 -0.000002537 -0.000001570 18 6 0.000000000 -0.000001400 -0.000000830 19 6 0.000000165 0.000001362 0.000000921 20 6 0.000000027 -0.000000684 -0.000000411 21 6 -0.000000693 -0.000001049 -0.000000591 22 6 -0.000000684 -0.000000376 -0.000000122 23 6 0.000000027 0.000000720 0.000000418 24 6 0.000000804 0.000001088 0.000000512 25 6 0.000000746 0.000000407 0.000000129 26 6 0.000000499 0.000000187 0.000000039 27 6 0.000001212 0.000001262 0.000000554 28 6 0.000001452 0.000001585 0.000000760 29 6 0.000001130 0.000000862 0.000000356 30 6 0.000000479 -0.000000220 -0.000000246 31 6 0.000000126 -0.000000523 -0.000000368 32 1 -0.000003018 0.000003046 0.000002481 33 1 -0.000002293 0.000000681 0.000000876 34 1 0.000000548 0.000000446 0.000000213 35 1 0.000000349 -0.000001976 -0.000001330 36 1 -0.000000681 -0.000003147 -0.000001886 37 1 -0.000001287 -0.000001878 -0.000000967 38 1 -0.000001221 -0.000000679 -0.000000209 39 1 0.000001377 0.000001912 0.000000987 40 1 0.000001327 0.000000697 0.000000201 41 1 0.000001453 0.000001845 0.000000917 42 1 0.000001364 0.000001146 0.000000492 43 1 0.000000152 -0.000000814 -0.000000544 44 1 -0.000001836 -0.000001011 -0.000000340 45 1 -0.000001711 -0.000000621 -0.000000068 46 1 0.000002711 -0.000000432 -0.000000762 47 1 0.000002726 -0.000001930 -0.000001721 48 1 0.000002598 -0.000000957 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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= -2.91D-11 DEPred=-1.69D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00296 0.00337 0.00469 0.00689 Eigenvalues --- 0.00877 0.00970 0.01518 0.01610 0.01656 Eigenvalues --- 0.01814 0.01902 0.02045 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02289 0.02311 0.02458 Eigenvalues --- 0.02493 0.02596 0.03174 0.03425 0.04682 Eigenvalues --- 0.04829 0.04905 0.05272 0.05519 0.05553 Eigenvalues --- 0.05637 0.06064 0.06314 0.06710 0.07269 Eigenvalues --- 0.07340 0.08468 0.08506 0.09365 0.12711 Eigenvalues --- 0.15020 0.15725 0.15798 0.15923 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16040 0.16110 0.16155 0.16969 0.18523 Eigenvalues --- 0.19285 0.20742 0.21364 0.22015 0.22171 Eigenvalues --- 0.22708 0.22973 0.23439 0.23721 0.23977 Eigenvalues --- 0.24425 0.24741 0.24929 0.24978 0.25068 Eigenvalues --- 0.25222 0.25527 0.25824 0.26007 0.27646 Eigenvalues --- 0.27915 0.29198 0.29743 0.30252 0.30589 Eigenvalues --- 0.31917 0.33644 0.34393 0.34453 0.34581 Eigenvalues --- 0.34605 0.34833 0.34892 0.34977 0.35301 Eigenvalues --- 0.35364 0.35391 0.35417 0.35431 0.35465 Eigenvalues --- 0.35665 0.35917 0.36043 0.36685 0.37123 Eigenvalues --- 0.41099 0.41478 0.42155 0.42307 0.42917 Eigenvalues --- 0.43222 0.43783 0.45380 0.46305 0.46548 Eigenvalues --- 0.46793 0.46970 0.47249 0.47421 0.47761 Eigenvalues --- 0.48209 0.48311 0.49498 0.51561 0.52298 Eigenvalues --- 0.53089 0.54208 0.54966 0.56321 0.59515 Eigenvalues --- 0.63877 0.67540 1.26017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.31568252D-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= 2.38997629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 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3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-3.314434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463637 9.476474 0.054194 4 8 0 1.049206 8.394198 4.507267 5 7 0 1.083065 11.159943 5.095572 6 7 0 2.108606 10.875455 5.924744 7 7 0 2.701054 12.489806 4.454099 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264351 11.912642 10 6 0 3.051115 11.699782 5.501921 11 6 0 1.454270 12.114828 4.224518 12 6 0 -0.144479 10.404087 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519675 7.874209 5.800050 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016110 4.736561 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089850 6.417355 10.052413 22 6 0 0.857280 5.852925 10.892012 23 6 0 2.034551 5.316109 10.349396 24 6 0 2.251880 5.351117 8.964618 25 6 0 1.295172 5.914856 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033322 28 6 0 1.350485 9.800574 0.738709 29 6 0 0.394067 10.599762 0.128401 30 6 0 -0.749451 10.926331 0.851614 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735887 5.972623 33 1 0 0.793110 12.501568 3.462196 34 1 0 0.850102 7.942041 5.352280 35 1 0 -2.242516 8.956700 4.125366 36 1 0 -2.739549 7.104386 8.979592 37 1 0 -0.985679 6.851915 10.484634 38 1 0 0.697499 5.832496 11.965096 39 1 0 3.163859 4.934742 8.549107 40 1 0 1.454592 5.937108 7.061523 41 1 0 1.972570 8.706203 2.480962 42 1 0 0.543262 10.955757 -0.885249 43 1 0 -1.529948 11.547876 0.425554 44 1 0 -0.974896 11.057107 4.874057 45 1 0 -0.276500 10.078919 6.177713 46 1 0 -0.498332 6.482901 3.651045 47 1 0 -2.273693 6.494701 3.601347 48 1 0 -1.346459 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414206 3.858131 5.491406 2.827825 0.000000 6 N 5.917873 5.159314 6.045375 3.047656 1.349146 7 N 7.604106 5.268628 5.338137 4.416496 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344855 12.619548 13.023641 8.918791 10.073982 10 C 7.198373 5.800424 5.913202 3.990472 2.080810 11 C 6.559019 3.966084 5.036997 3.753280 1.344743 12 C 4.052469 3.005790 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744806 3.802999 5.648885 2.946806 5.025138 16 C 1.735294 4.200162 7.172788 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184123 11.505262 12.134596 7.885956 9.077230 20 C 3.979970 7.583785 9.424359 4.683585 5.987957 21 C 4.700469 8.667724 10.763034 5.996165 6.959752 22 C 6.075080 9.888217 11.539879 6.874581 7.862197 23 C 6.759610 10.151810 11.112334 6.676527 7.915706 24 C 6.290314 9.249869 9.821358 5.529443 7.076589 25 C 4.973015 7.936103 8.907136 4.400265 6.065413 26 C 5.254803 2.375982 3.627868 2.357661 2.958240 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571832 29 C 7.848438 3.620342 2.355929 4.946534 5.045920 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993138 6.874629 6.524454 4.708024 3.122810 33 H 6.729287 3.345978 4.853487 4.245969 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451056 7.214415 10.600126 6.001663 6.793050 37 H 4.426903 8.677653 11.295140 6.499870 7.202833 38 H 6.776671 10.749579 12.580438 7.893366 8.701766 39 H 7.115665 9.692849 9.658219 5.725038 7.416855 40 H 4.911200 7.321499 7.915046 3.567331 5.592943 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008602 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108779 2.313045 6.128050 3.364909 2.072402 45 H 3.472706 3.844659 6.735635 2.717751 2.046475 46 H 4.221849 4.646619 5.538238 2.604044 5.144142 47 H 3.518550 4.379327 6.626882 3.933248 5.938435 48 H 4.646062 3.475218 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159250 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238786 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466749 13 C 3.268459 4.342348 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833291 3.156344 10.327313 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995942 8.001185 2.305011 7.760186 7.316409 18 C 5.206653 7.320446 1.376170 6.856125 6.510843 19 C 8.151998 10.289268 6.471223 1.163349 9.004573 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461077 8.718080 3.724408 4.831536 7.647005 22 C 7.173937 9.428384 4.867729 3.509041 8.249348 23 C 7.105587 9.309172 5.075066 2.592284 8.079772 24 C 6.307113 8.456206 4.238823 3.509310 7.275617 25 C 5.490988 7.664834 2.858261 4.832212 6.593758 26 C 3.957317 4.230378 4.394375 11.253222 4.541355 27 C 4.286093 4.257658 5.157090 11.402459 4.592488 28 C 5.350241 4.781227 6.512012 12.711427 5.402529 29 C 6.050888 5.254153 7.185998 13.809727 6.094643 30 C 5.823034 5.227652 6.663083 13.695347 6.055401 31 C 4.846141 4.735503 5.331357 12.482890 5.329153 32 H 2.100622 2.150663 6.334498 9.547329 1.081666 33 H 3.230931 2.150410 6.103762 12.181692 3.146732 34 H 3.242910 4.991485 1.871943 8.084206 4.357462 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859859 8.892862 3.349004 7.722092 8.169679 37 H 6.823201 9.041304 4.065998 5.637484 8.038965 38 H 7.994280 10.234700 5.828122 3.490079 9.040863 39 H 6.579735 8.605944 4.881072 3.490956 7.420500 40 H 5.109528 7.161716 2.511448 5.648274 6.179779 41 H 4.072321 4.328928 4.902363 10.586841 4.387593 42 H 6.988044 5.959699 8.262316 14.807606 6.902089 43 H 6.628146 5.917583 7.425747 14.614082 6.839496 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591097 6.853019 2.959147 9.580229 6.575726 47 H 6.617683 7.836873 3.472864 10.541551 7.684962 48 H 6.028988 6.810041 4.157530 11.270972 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732627 4.781310 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280584 8.883288 8.850661 8.888980 9.228016 20 C 7.320900 5.299318 5.225561 4.916103 5.463685 21 C 8.295171 6.323280 6.462109 6.129652 6.763748 22 C 9.166423 7.399298 7.522803 7.323881 7.871964 23 C 9.169158 7.597752 7.555083 7.514610 7.902885 24 C 8.297742 6.772574 6.532897 6.569572 6.831094 25 C 7.331483 5.582444 5.284262 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494178 5.048796 4.347016 5.135729 5.138185 30 C 4.200642 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526464 4.801396 5.821324 34 H 4.364518 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697664 37 H 8.534674 6.468521 6.753658 6.299215 7.052493 38 H 9.997848 8.253960 8.482719 8.257846 8.857757 39 H 8.554438 7.242214 6.880400 7.045088 7.164563 40 H 6.798002 5.117188 4.578749 4.582199 4.735995 41 H 3.863593 3.802572 2.722949 3.875166 3.838185 42 H 5.318186 6.093942 5.431337 6.189490 6.109523 43 H 4.864063 5.049450 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988332 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705110 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926628 7.031021 8.800491 7.105355 33 H 5.676882 7.564081 7.156316 11.192966 8.008634 34 H 2.412663 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603941 13.824431 10.567569 43 H 6.510080 8.765699 8.639046 13.542101 9.826071 44 H 3.359329 5.080108 4.953212 9.799769 6.063428 45 H 2.559074 3.872505 3.486170 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517942 5.050221 47 H 2.702939 4.532678 4.420992 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949208 7.849428 6.649566 27 C 8.626984 9.520591 9.268619 8.057426 6.989169 28 C 10.013282 10.904895 10.627496 9.395518 8.354356 29 C 10.780201 11.772950 11.622260 10.444064 9.319511 30 C 10.267455 11.363565 11.376868 10.291347 9.073672 31 C 8.911887 10.034647 10.110764 9.076604 7.823991 32 H 7.864980 8.296976 8.020530 7.270412 6.782708 33 H 9.012670 9.970494 10.030231 9.139672 8.091016 34 H 5.029854 5.920565 5.767982 4.661207 3.470834 35 H 6.797951 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174306 8.951583 8.567896 7.305643 6.341110 42 H 11.858768 12.839057 12.658864 11.460857 10.359858 43 H 11.003297 12.152286 12.248396 11.207928 9.956684 44 H 7.008993 8.164323 8.484997 7.726778 6.498042 45 H 5.334341 6.431882 6.740049 6.042488 4.861836 46 H 6.414723 7.393657 7.255674 6.089225 4.861901 47 H 6.811124 7.960444 8.092355 7.110082 5.798262 48 H 7.818085 8.910452 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412388 6.187787 6.973126 7.047627 33 H 3.029313 3.508544 3.876005 3.858795 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586967 10.019021 9.199552 37 H 8.272360 9.073402 10.446784 11.099623 10.461919 38 H 9.975275 10.539631 11.924924 12.764257 12.310577 39 H 8.075304 8.096905 9.379070 10.520099 10.510210 40 H 5.840332 6.067446 7.410478 8.422187 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786102 5.491260 5.257750 47 H 4.009214 4.748964 5.679626 6.002484 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985357 4.936087 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829333 8.731704 8.488281 5.171523 5.219350 37 H 9.082463 8.325357 9.186801 5.558734 6.815428 38 H 10.966868 9.045858 10.806710 6.942824 8.936762 39 H 9.374326 7.323540 9.420932 4.961554 8.060678 40 H 7.073800 6.435454 7.515641 2.703087 5.604245 41 H 3.371247 5.057705 4.093745 3.176216 4.531420 42 H 3.392062 7.730253 4.620848 6.934220 6.071495 43 H 2.137771 7.852087 3.940472 6.552809 4.572806 44 H 2.797306 5.163313 2.684337 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055605 46 H 4.260120 7.310131 6.158558 2.615638 3.063795 47 H 4.433353 8.529830 6.745894 3.862467 2.517341 48 H 3.079646 7.765021 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732033 9.991637 7.243305 5.377521 42 H 11.087154 12.184147 13.834846 11.494661 9.442910 43 H 9.714901 11.114557 13.068593 11.478566 9.188269 44 H 5.966022 7.011586 8.965284 8.253402 6.074687 45 H 4.771266 5.428265 7.243935 6.627378 4.575194 46 H 5.814009 6.860876 8.424755 6.308681 3.967765 47 H 5.432702 7.011863 8.900495 7.515370 5.117015 48 H 6.732084 8.111646 9.907444 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523850 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586214 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677702774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133639737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3100 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000249 -0.000003003 -0.000001871 2 9 -0.000000499 -0.000001584 -0.000000923 3 9 0.000002125 0.000002622 0.000001291 4 8 0.000000654 0.000000737 0.000000407 5 7 -0.000002032 0.000000726 0.000000817 6 7 -0.000002264 0.000001451 0.000001351 7 7 -0.000002824 0.000002180 0.000001857 8 7 0.000000426 -0.000000861 -0.000000678 9 7 0.000000164 0.000001943 0.000001265 10 6 -0.000002729 0.000002270 0.000001958 11 6 -0.000002394 0.000001092 0.000001128 12 6 -0.000001400 -0.000000326 0.000000023 13 6 0.000000045 -0.000000173 -0.000000126 14 6 0.000000793 -0.000001250 -0.000000980 15 6 0.000002270 -0.000001173 -0.000001163 16 6 0.000000409 -0.000001668 -0.000001069 17 6 -0.000000339 -0.000002564 -0.000001567 18 6 0.000000017 -0.000001395 -0.000000872 19 6 -0.000000072 0.000001505 0.000000724 20 6 0.000000019 -0.000000661 -0.000000501 21 6 -0.000000674 -0.000001099 -0.000000486 22 6 -0.000000623 -0.000000415 -0.000000150 23 6 0.000000172 0.000000647 0.000000459 24 6 0.000000790 0.000001092 0.000000666 25 6 0.000000800 0.000000413 0.000000132 26 6 0.000000526 0.000000164 0.000000004 27 6 0.000001151 0.000001252 0.000000625 28 6 0.000001457 0.000001599 0.000000725 29 6 0.000001134 0.000000856 0.000000346 30 6 0.000000431 -0.000000215 -0.000000189 31 6 0.000000171 -0.000000534 -0.000000391 32 1 -0.000002992 0.000003052 0.000002496 33 1 -0.000002282 0.000000700 0.000000858 34 1 0.000000553 0.000000476 0.000000162 35 1 0.000000362 -0.000001984 -0.000001319 36 1 -0.000000728 -0.000003139 -0.000001877 37 1 -0.000001313 -0.000001904 -0.000000962 38 1 -0.000001250 -0.000000692 -0.000000236 39 1 0.000001364 0.000001955 0.000000973 40 1 0.000001341 0.000000711 0.000000212 41 1 0.000001456 0.000001845 0.000000912 42 1 0.000001367 0.000001146 0.000000480 43 1 0.000000157 -0.000000812 -0.000000546 44 1 -0.000001833 -0.000001026 -0.000000295 45 1 -0.000001699 -0.000000647 -0.000000114 46 1 0.000002714 -0.000000427 -0.000000758 47 1 0.000002732 -0.000001923 -0.000001717 48 1 0.000002596 -0.000000962 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000028 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= 2.73D-11 DEPred=-3.31D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00283 0.00320 0.00444 0.00762 Eigenvalues --- 0.00868 0.00968 0.01507 0.01604 0.01657 Eigenvalues --- 0.01814 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02291 0.02309 0.02460 Eigenvalues --- 0.02492 0.02574 0.03176 0.03424 0.04680 Eigenvalues --- 0.04828 0.04896 0.05276 0.05526 0.05566 Eigenvalues --- 0.05637 0.06069 0.06298 0.06745 0.07316 Eigenvalues --- 0.07364 0.08474 0.08506 0.09372 0.12749 Eigenvalues --- 0.15291 0.15730 0.15810 0.15928 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16044 0.16101 0.16179 0.17102 0.18569 Eigenvalues --- 0.19352 0.20719 0.21393 0.22017 0.22145 Eigenvalues --- 0.22665 0.22972 0.23455 0.23723 0.23987 Eigenvalues --- 0.24409 0.24740 0.24936 0.24978 0.25064 Eigenvalues --- 0.25218 0.25523 0.25819 0.26007 0.27701 Eigenvalues --- 0.27960 0.29183 0.29749 0.30251 0.30615 Eigenvalues --- 0.31928 0.33620 0.34397 0.34456 0.34584 Eigenvalues --- 0.34605 0.34832 0.34903 0.34984 0.35303 Eigenvalues --- 0.35364 0.35391 0.35425 0.35432 0.35466 Eigenvalues --- 0.35666 0.35917 0.36045 0.36686 0.37142 Eigenvalues --- 0.40959 0.41474 0.42300 0.42330 0.42917 Eigenvalues --- 0.43160 0.43820 0.45380 0.46409 0.46602 Eigenvalues --- 0.46809 0.47021 0.47283 0.47443 0.47761 Eigenvalues --- 0.48222 0.48340 0.49497 0.51552 0.52319 Eigenvalues --- 0.53146 0.54256 0.54944 0.56259 0.59580 Eigenvalues --- 0.63966 0.67566 1.25953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.79747883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27163415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.102620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984244 6.706259 2 9 0 -2.014385 10.796728 2.824222 3 9 0 2.463620 9.476457 0.054181 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083074 11.159938 5.095574 6 7 0 2.108604 10.875452 5.924761 7 7 0 2.701080 12.489781 4.454104 8 7 0 -0.529423 7.361507 6.476582 9 7 0 3.815006 4.264367 11.912646 10 6 0 3.051124 11.699768 5.501938 11 6 0 1.454295 12.114810 4.224513 12 6 0 -0.144476 10.404091 5.144576 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321995 4.372564 15 6 0 -1.376615 7.099731 3.447346 16 6 0 -1.519676 7.874213 5.800051 17 6 0 -2.201422 7.296692 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736574 11.211096 20 6 0 0.111775 6.450667 8.664173 21 6 0 -0.089865 6.417327 10.052410 22 6 0 0.857266 5.852900 10.892010 23 6 0 2.034554 5.316118 10.349398 24 6 0 2.251899 5.351157 8.964623 25 6 0 1.295190 5.914891 8.134212 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203580 9.323558 2.033315 28 6 0 1.350473 9.800565 0.738701 29 6 0 0.394056 10.599756 0.128395 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448240 2.145015 32 1 0 4.024329 11.735870 5.972650 33 1 0 0.793147 12.501547 3.462180 34 1 0 0.850100 7.942046 5.352278 35 1 0 -2.242518 8.956708 4.125370 36 1 0 -2.739554 7.104372 8.979586 37 1 0 -0.985708 6.851859 10.484629 38 1 0 0.697472 5.832447 11.965092 39 1 0 3.163892 4.934809 8.549115 40 1 0 1.454622 5.937166 7.061530 41 1 0 1.972560 8.706194 2.480953 42 1 0 0.543249 10.955748 -0.885256 43 1 0 -1.529953 11.547881 0.425554 44 1 0 -0.974889 11.057117 4.874056 45 1 0 -0.276500 10.078922 6.177711 46 1 0 -0.498339 6.482907 3.651042 47 1 0 -2.273701 6.494709 3.601350 48 1 0 -1.346470 7.412728 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414216 3.858135 5.491417 2.827819 0.000000 6 N 5.917874 5.159319 6.045406 3.047660 1.349146 7 N 7.604116 5.268639 5.338148 4.416481 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351484 9 N 9.344855 12.619548 13.023645 8.918793 10.073968 10 C 7.198376 5.800433 5.913233 3.990467 2.080810 11 C 6.559033 3.966093 5.036994 3.753263 1.344743 12 C 4.052480 3.005788 5.794375 2.422952 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985708 5.900304 2.441653 3.831605 15 C 3.744799 3.803001 5.648877 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520392 4.940310 5.874673 18 C 2.541743 6.310382 8.754561 4.026058 5.293264 19 C 8.184123 11.505261 12.134599 7.885957 9.077217 20 C 3.979970 7.583787 9.424359 4.683587 5.987951 21 C 4.700468 8.667735 10.763046 5.996178 6.959768 22 C 6.075079 9.888226 11.539891 6.874592 7.862208 23 C 6.759611 10.151811 11.112336 6.676528 7.915694 24 C 6.290316 9.249862 9.821350 5.529434 7.076555 25 C 4.973017 7.936095 8.907125 4.400253 6.065380 26 C 5.254806 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602490 4.082157 1.346369 4.033695 4.571843 29 C 7.848439 3.620342 2.355929 4.946534 5.045931 30 C 6.926563 2.346919 3.614125 4.796943 4.628601 31 C 5.593918 1.355657 4.073110 3.684525 3.622364 32 H 7.993137 6.874638 6.524495 4.708022 3.122810 33 H 6.729307 3.345987 4.853463 4.245946 2.133529 34 H 4.077173 4.769229 5.746973 0.978843 3.236511 35 H 2.858949 2.265105 6.244394 3.361204 4.105494 36 H 2.451055 7.214420 10.600126 6.001667 6.793059 37 H 4.426901 8.677673 11.295160 6.499891 7.202869 38 H 6.776670 10.749593 12.580457 7.893382 8.701789 39 H 7.115667 9.692834 9.658201 5.725020 7.416804 40 H 4.911204 7.321484 7.915024 3.567303 5.592887 41 H 6.561676 4.514852 2.593004 2.248525 3.694359 42 H 8.887259 4.508549 2.599744 5.991394 6.008614 43 H 7.368477 2.559788 4.514127 5.766984 5.365397 44 H 4.108795 2.313044 6.128053 3.364909 2.072403 45 H 3.472716 3.844655 6.735639 2.717750 2.046474 46 H 4.221842 4.646620 5.538227 2.604046 5.144139 47 H 3.518537 4.379331 6.626873 3.933249 5.938434 48 H 4.646055 3.475220 4.927547 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389505 0.000000 9 N 9.081466 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847125 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343612 9.958940 3.466748 13 C 3.268464 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833286 3.156347 10.327319 6.707202 16 C 4.710350 6.397642 1.304286 8.879958 5.967910 17 C 5.995939 8.001190 2.305011 7.760186 7.316407 18 C 5.206644 7.320439 1.376170 6.856126 6.510832 19 C 8.151978 10.289238 6.471224 1.163349 9.004542 20 C 5.574085 7.803851 2.454857 5.389471 6.796511 21 C 6.461086 8.718091 3.724411 4.831535 7.647012 22 C 7.173942 9.428387 4.867731 3.509040 8.249348 23 C 7.105568 9.309146 5.075067 2.592284 8.079744 24 C 6.307070 8.456152 4.238822 3.509310 7.275562 25 C 5.490945 7.664783 2.858259 4.832212 6.593706 26 C 3.957332 4.230382 4.394375 11.253224 4.541368 27 C 4.286116 4.257663 5.157089 11.402462 4.592508 28 C 5.350268 4.781239 6.512011 12.711430 5.402556 29 C 6.050913 5.254171 7.185997 13.809730 6.094670 30 C 5.823052 5.227669 6.663083 13.695349 6.055423 31 C 4.846154 4.735514 5.331358 12.482891 5.329168 32 H 2.100622 2.150663 6.334481 9.547289 1.081666 33 H 3.230931 2.150410 6.103755 12.181673 3.146732 34 H 3.242906 4.991467 1.871943 8.084208 4.357450 35 H 5.084452 6.085215 3.317764 10.924895 6.118983 36 H 6.859857 8.892870 3.349004 7.722094 8.169679 37 H 6.823230 9.041340 4.066003 5.637482 8.038995 38 H 7.994297 10.234720 5.828125 3.490078 9.040879 39 H 6.579674 8.605866 4.881069 3.490957 7.420422 40 H 5.109463 7.161641 2.511444 5.648274 6.179702 41 H 4.072346 4.328926 4.902362 10.586844 4.387611 42 H 6.988070 5.959720 8.262315 14.807609 6.902120 43 H 6.628162 5.917603 7.425747 14.614083 6.839518 44 H 3.262654 3.967573 4.052661 10.891570 4.125047 45 H 2.527284 4.201077 2.745476 9.134493 3.762564 46 H 5.591101 6.853009 2.959152 9.580239 6.575724 47 H 6.617684 7.836869 3.472866 10.541557 7.684961 48 H 6.028997 6.810040 4.157534 11.270981 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741738 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953152 2.505734 1.501883 2.481029 17 C 7.162696 4.732637 4.781314 3.914690 4.691843 18 C 6.619402 4.331688 4.226576 3.661960 4.345279 19 C 10.280564 8.883285 8.850662 8.888981 9.228023 20 C 7.320892 5.299320 5.225563 4.916104 5.463687 21 C 8.295188 6.323299 6.462121 6.129656 6.763747 22 C 9.166432 7.399313 7.522813 7.323885 7.871965 23 C 9.169141 7.597751 7.555085 7.514612 7.902890 24 C 8.297700 6.772556 6.532888 6.569572 6.831104 25 C 7.331443 5.582426 5.284251 5.209782 5.523504 26 C 3.187092 2.502824 1.520208 2.534755 3.001396 27 C 3.557428 3.558756 2.529379 3.631769 3.688130 28 C 4.185379 4.691572 3.804258 4.784194 4.697688 29 C 4.494183 5.048799 4.347016 5.135727 5.138180 30 C 4.200650 4.366723 3.844402 4.425718 4.666266 31 C 3.552002 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157550 6.595790 7.552558 33 H 1.080664 2.847615 3.526453 4.801393 5.821314 34 H 4.364501 2.663454 1.921354 2.472200 3.049020 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081063 5.685937 5.840137 4.953268 5.697657 37 H 8.534714 6.468555 6.753679 6.299222 7.052489 38 H 9.997871 8.253984 8.482734 8.257851 8.857756 39 H 8.554375 7.242184 6.880384 7.045086 7.164575 40 H 6.797938 5.117152 4.578726 4.582195 4.736010 41 H 3.863582 3.802575 2.722950 3.875162 3.838178 42 H 5.318193 6.093945 5.431337 6.189487 6.109517 43 H 4.864075 5.049452 4.694523 5.099557 5.379663 44 H 2.727922 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988321 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716798 1.403201 22 C 5.971902 4.410160 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717153 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419087 7.308476 28 C 6.129098 8.515566 7.875228 11.751146 8.693060 29 C 6.577130 8.977057 8.523976 12.809308 9.494953 30 C 5.864785 8.201891 7.933825 12.641659 9.044855 31 C 4.514005 6.830161 6.574581 11.406433 7.713092 32 H 6.758563 7.926620 7.031005 8.800452 7.105331 33 H 5.676883 7.564096 7.156318 11.192948 8.008630 34 H 2.412662 4.131637 3.108427 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746881 2.727971 4.584405 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631249 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110275 6.236283 9.646880 6.839747 42 H 7.644923 10.048575 9.603942 13.824433 10.567570 43 H 6.510081 8.765703 8.639048 13.542102 9.826072 44 H 3.359335 5.080123 4.953220 9.799767 6.063432 45 H 2.559073 3.872515 3.486174 8.044685 4.415596 46 H 2.756284 4.797769 4.168816 8.517951 5.050225 47 H 2.702937 4.532668 4.420990 9.432996 5.596840 48 H 3.435155 5.726842 5.396893 10.189285 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968000 8.999670 8.949210 7.849420 6.649556 27 C 8.626997 9.520603 9.268621 8.057418 6.989159 28 C 10.013294 10.904907 10.627499 9.395510 8.354346 29 C 10.780212 11.772961 11.622262 10.444056 9.319502 30 C 10.267467 11.363576 11.376869 10.291339 9.073664 31 C 8.911899 10.034657 10.110765 9.076597 7.823983 32 H 7.864981 8.296970 8.020495 7.270348 6.782650 33 H 9.012690 9.970506 10.030217 9.139634 8.090980 34 H 5.029865 5.920575 5.767984 4.661200 3.470823 35 H 6.797954 8.064100 8.383661 7.524504 6.151328 36 H 2.940040 4.261533 5.278859 5.290424 4.290534 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951595 8.567899 7.305634 6.341099 42 H 11.858780 12.839068 12.658866 11.460849 10.359849 43 H 11.003308 12.152296 12.248398 11.207921 9.956676 44 H 7.009013 8.164339 8.484998 7.726764 6.498027 45 H 5.334361 6.431897 6.740048 6.042470 4.861816 46 H 6.414723 7.393659 7.255682 6.089238 4.861914 47 H 6.811116 7.960439 8.092360 7.110096 5.798276 48 H 7.818086 8.910455 8.888924 7.764457 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412414 6.187822 6.973160 7.047653 33 H 3.029298 3.508521 3.875984 3.858783 3.417014 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271819 8.289980 9.586968 10.019023 9.199555 37 H 8.272381 9.073423 10.446805 11.099643 10.461939 38 H 9.975291 10.539649 11.924941 12.764274 12.310593 39 H 8.075287 8.096888 9.379053 10.520083 10.510195 40 H 5.840311 6.067423 7.410456 8.422168 8.265157 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960292 4.030878 45 H 3.453172 4.465112 5.683956 6.108612 5.413789 46 H 3.330036 3.685495 4.786093 5.491253 5.257746 47 H 4.009213 4.748958 5.679619 6.002479 5.433568 48 H 2.665093 3.207618 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985347 4.936067 0.000000 35 H 2.822181 7.099968 4.713911 3.478380 0.000000 36 H 7.829337 8.731698 8.488300 5.171526 5.219349 37 H 9.082484 8.325382 9.186844 5.558753 6.815434 38 H 10.966884 9.045868 10.806737 6.942838 8.936766 39 H 9.374311 7.323452 9.420874 4.961539 8.060674 40 H 7.073782 6.435372 7.515582 2.703060 5.604241 41 H 3.371247 5.057731 4.093717 3.176216 4.531417 42 H 3.392061 7.730291 4.620838 6.934219 6.071493 43 H 2.137771 7.852111 3.940477 6.552809 4.572806 44 H 2.797306 5.163312 2.684348 3.641833 2.564982 45 H 4.096395 4.613529 3.793068 2.552803 3.055601 46 H 4.260118 7.310131 6.158541 2.615642 3.063795 47 H 4.433353 8.529830 6.745889 3.862469 2.517341 48 H 3.079645 7.765030 5.621505 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304204 4.963918 4.307886 0.000000 40 H 4.757355 4.302265 4.962778 2.477747 0.000000 41 H 8.185480 8.732053 9.991655 7.243287 5.377496 42 H 11.087155 12.184167 13.834864 11.494644 9.442891 43 H 9.714904 11.114577 13.068608 11.478551 9.188252 44 H 5.966038 7.011622 8.965308 8.253376 6.074657 45 H 4.771278 5.428302 7.243960 6.627349 4.575157 46 H 5.814004 6.860873 8.424755 6.308698 3.967785 47 H 5.432690 7.011848 8.900485 7.515389 5.117039 48 H 6.732078 8.111644 9.907445 8.018080 5.634636 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956904 4.509780 0.000000 45 H 4.539677 7.164239 6.067643 1.773169 0.000000 46 H 3.523841 6.455170 6.092779 4.758809 4.400522 47 H 4.916979 6.925728 6.014431 4.911441 4.844897 48 H 3.563074 5.188435 4.586212 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676398700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132335886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000189 -0.000003049 -0.000001873 2 9 -0.000000438 -0.000001622 -0.000000950 3 9 0.000002185 0.000002627 0.000001245 4 8 0.000000639 0.000000759 0.000000212 5 7 -0.000002174 0.000000761 0.000000781 6 7 -0.000002096 0.000001428 0.000001254 7 7 -0.000002774 0.000002129 0.000001891 8 7 0.000000335 -0.000000862 -0.000000668 9 7 0.000000047 0.000002012 0.000001154 10 6 -0.000002712 0.000002303 0.000002012 11 6 -0.000002403 0.000001114 0.000001259 12 6 -0.000001468 -0.000000508 -0.000000036 13 6 0.000000225 -0.000000054 -0.000000183 14 6 0.000000740 -0.000001341 -0.000000908 15 6 0.000002321 -0.000001045 -0.000001050 16 6 0.000000382 -0.000001679 -0.000001124 17 6 -0.000000462 -0.000002491 -0.000001613 18 6 0.000000058 -0.000001412 -0.000000868 19 6 0.000000297 0.000001293 0.000001035 20 6 0.000000049 -0.000000695 -0.000000344 21 6 -0.000000738 -0.000001011 -0.000000654 22 6 -0.000000581 -0.000000418 -0.000000149 23 6 -0.000000066 0.000000758 0.000000444 24 6 0.000000769 0.000001099 0.000000483 25 6 0.000000767 0.000000380 0.000000110 26 6 0.000000447 0.000000199 0.000000077 27 6 0.000001265 0.000001257 0.000000535 28 6 0.000001337 0.000001584 0.000000890 29 6 0.000001152 0.000000886 0.000000290 30 6 0.000000522 -0.000000235 -0.000000246 31 6 0.000000037 -0.000000514 -0.000000282 32 1 -0.000002999 0.000003075 0.000002466 33 1 -0.000002317 0.000000714 0.000000843 34 1 0.000000590 0.000000355 0.000000333 35 1 0.000000327 -0.000001961 -0.000001343 36 1 -0.000000640 -0.000003159 -0.000001859 37 1 -0.000001294 -0.000001864 -0.000000972 38 1 -0.000001225 -0.000000677 -0.000000199 39 1 0.000001378 0.000001907 0.000000991 40 1 0.000001311 0.000000707 0.000000198 41 1 0.000001447 0.000001847 0.000000913 42 1 0.000001356 0.000001145 0.000000503 43 1 0.000000141 -0.000000815 -0.000000546 44 1 -0.000001848 -0.000000996 -0.000000404 45 1 -0.000001714 -0.000000574 -0.000000051 46 1 0.000002704 -0.000000435 -0.000000769 47 1 0.000002711 -0.000001963 -0.000001736 48 1 0.000002599 -0.000000962 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001346 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 0.000000040 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= -6.73D-11 DEPred=-8.10D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00297 0.00330 0.00466 0.00698 Eigenvalues --- 0.00875 0.00970 0.01511 0.01609 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02312 0.02457 Eigenvalues --- 0.02492 0.02598 0.03177 0.03426 0.04681 Eigenvalues --- 0.04830 0.04903 0.05274 0.05520 0.05558 Eigenvalues --- 0.05637 0.06064 0.06318 0.06725 0.07275 Eigenvalues --- 0.07342 0.08477 0.08495 0.09369 0.12731 Eigenvalues --- 0.15135 0.15730 0.15801 0.15921 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16041 0.16108 0.16161 0.17024 0.18543 Eigenvalues --- 0.19308 0.20775 0.21361 0.22015 0.22179 Eigenvalues --- 0.22712 0.22975 0.23442 0.23717 0.23984 Eigenvalues --- 0.24416 0.24741 0.24939 0.24980 0.25064 Eigenvalues --- 0.25217 0.25532 0.25820 0.26010 0.27666 Eigenvalues --- 0.27913 0.29196 0.29744 0.30249 0.30597 Eigenvalues --- 0.31932 0.33634 0.34394 0.34457 0.34583 Eigenvalues --- 0.34604 0.34830 0.34899 0.34977 0.35302 Eigenvalues --- 0.35364 0.35391 0.35420 0.35431 0.35464 Eigenvalues --- 0.35666 0.35917 0.36048 0.36679 0.37126 Eigenvalues --- 0.41051 0.41475 0.42215 0.42306 0.42911 Eigenvalues --- 0.43111 0.43785 0.45380 0.46364 0.46568 Eigenvalues --- 0.46804 0.46983 0.47271 0.47407 0.47762 Eigenvalues --- 0.48208 0.48262 0.49502 0.51593 0.52304 Eigenvalues --- 0.53119 0.54220 0.54935 0.56254 0.59526 Eigenvalues --- 0.63923 0.67577 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.77643260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38087606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.007154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463637 9.476475 0.054193 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159942 5.095572 6 7 0 2.108606 10.875453 5.924745 7 7 0 2.701056 12.489804 4.454101 8 7 0 -0.529424 7.361500 6.476580 9 7 0 3.815002 4.264353 11.912642 10 6 0 3.051116 11.699780 5.501922 11 6 0 1.454271 12.114827 4.224519 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387659 8.321988 4.372563 15 6 0 -1.376609 7.099725 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736563 11.211094 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089850 6.417356 10.052413 22 6 0 0.857281 5.852926 10.892012 23 6 0 2.034551 5.316110 10.349396 24 6 0 2.251880 5.351118 8.964618 25 6 0 1.295172 5.914856 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033322 28 6 0 1.350485 9.800574 0.738709 29 6 0 0.394067 10.599762 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735884 5.972624 33 1 0 0.793111 12.501568 3.462197 34 1 0 0.850101 7.942040 5.352280 35 1 0 -2.242517 8.956700 4.125366 36 1 0 -2.739549 7.104383 8.979591 37 1 0 -0.985679 6.851916 10.484634 38 1 0 0.697499 5.832498 11.965096 39 1 0 3.163860 4.934743 8.549107 40 1 0 1.454592 5.937107 7.061523 41 1 0 1.972570 8.706203 2.480961 42 1 0 0.543262 10.955758 -0.885249 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974896 11.057107 4.874056 45 1 0 -0.276501 10.078918 6.177712 46 1 0 -0.498333 6.482901 3.651044 47 1 0 -2.273694 6.494701 3.601346 48 1 0 -1.346460 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414207 3.858132 5.491406 2.827825 0.000000 6 N 5.917874 5.159314 6.045375 3.047656 1.349146 7 N 7.604107 5.268629 5.338137 4.416496 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351490 9 N 9.344855 12.619547 13.023640 8.918790 10.073980 10 C 7.198373 5.800425 5.913203 3.990471 2.080810 11 C 6.559020 3.966085 5.036997 3.753280 1.344743 12 C 4.052470 3.005789 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744805 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250481 17 C 1.714943 6.302272 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293264 19 C 8.184122 11.505261 12.134596 7.885955 9.077228 20 C 3.979970 7.583785 9.424359 4.683585 5.987955 21 C 4.700469 8.667723 10.763034 5.996165 6.959750 22 C 6.075080 9.888216 11.539879 6.874581 7.862195 23 C 6.759610 10.151809 11.112333 6.676526 7.915704 24 C 6.290314 9.249869 9.821358 5.529443 7.076587 25 C 4.973015 7.936102 8.907136 4.400265 6.065412 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571832 29 C 7.848439 3.620342 2.355929 4.946534 5.045920 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622358 32 H 7.993138 6.874629 6.524454 4.708023 3.122810 33 H 6.729289 3.345979 4.853487 4.245969 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236520 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600126 6.001663 6.793050 37 H 4.426903 8.677652 11.295139 6.499869 7.202831 38 H 6.776671 10.749578 12.580438 7.893366 8.701763 39 H 7.115665 9.692848 9.658219 5.725038 7.416853 40 H 4.911200 7.321499 7.915046 3.567331 5.592942 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008602 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108780 2.313044 6.128049 3.364909 2.072401 45 H 3.472707 3.844658 6.735635 2.717751 2.046475 46 H 4.221848 4.646619 5.538238 2.604044 5.144142 47 H 3.518549 4.379327 6.626882 3.933248 5.938435 48 H 4.646061 3.475218 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428498 6.389517 0.000000 9 N 9.081483 11.159245 7.616897 0.000000 10 C 1.321597 1.358164 5.708844 9.847153 0.000000 11 C 2.203400 1.322040 5.621472 11.238783 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466749 13 C 3.268459 4.342348 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710355 6.397646 1.304286 8.879957 5.967915 17 C 5.995942 8.001185 2.305011 7.760186 7.316409 18 C 5.206652 7.320445 1.376170 6.856125 6.510842 19 C 8.151995 10.289265 6.471223 1.163349 9.004569 20 C 5.574097 7.803864 2.454857 5.389471 6.796526 21 C 6.461074 8.718078 3.724408 4.831536 7.647002 22 C 7.173935 9.428381 4.867729 3.509041 8.249345 23 C 7.105584 9.309169 5.075066 2.592284 8.079768 24 C 6.307110 8.456203 4.238823 3.509309 7.275614 25 C 5.490986 7.664832 2.858262 4.832212 6.593756 26 C 3.957317 4.230379 4.394375 11.253221 4.541356 27 C 4.286093 4.257658 5.157090 11.402459 4.592488 28 C 5.350241 4.781227 6.512012 12.711426 5.402529 29 C 6.050889 5.254154 7.185998 13.809727 6.094643 30 C 5.823034 5.227653 6.663083 13.695346 6.055402 31 C 4.846141 4.735503 5.331357 12.482889 5.329154 32 H 2.100622 2.150663 6.334497 9.547324 1.081666 33 H 3.230931 2.150410 6.103762 12.181689 3.146732 34 H 3.242909 4.991484 1.871943 8.084205 4.357461 35 H 5.084452 6.085212 3.317764 10.924895 6.118982 36 H 6.859858 8.892862 3.349003 7.722092 8.169679 37 H 6.823199 9.041301 4.065998 5.637484 8.038963 38 H 7.994277 10.234697 5.828121 3.490079 9.040859 39 H 6.579732 8.605941 4.881072 3.490956 7.420497 40 H 5.109526 7.161715 2.511448 5.648274 6.179777 41 H 4.072321 4.328927 4.902363 10.586840 4.387593 42 H 6.988044 5.959700 8.262316 14.807606 6.902090 43 H 6.628146 5.917584 7.425746 14.614082 6.839497 44 H 3.262657 3.967569 4.052659 10.891571 4.125047 45 H 2.527290 4.201077 2.745479 9.134494 3.762568 46 H 5.591096 6.853019 2.959148 9.580230 6.575725 47 H 6.617682 7.836873 3.472864 10.541552 7.684961 48 H 6.028988 6.810041 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732627 4.781310 3.914690 4.691847 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280582 8.883286 8.850661 8.888980 9.228017 20 C 7.320899 5.299318 5.225561 4.916103 5.463685 21 C 8.295169 6.323279 6.462108 6.129652 6.763748 22 C 9.166421 7.399297 7.522802 7.323881 7.871965 23 C 9.169155 7.597751 7.555083 7.514610 7.902885 24 C 8.297740 6.772573 6.532897 6.569572 6.831095 25 C 7.331482 5.582444 5.284261 5.209783 5.523496 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494178 5.048796 4.347016 5.135729 5.138186 30 C 4.200642 4.366721 3.844402 4.425719 4.666269 31 C 3.551998 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526464 4.801397 5.821324 34 H 4.364518 2.663457 1.921355 2.472201 3.049017 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685927 5.840133 4.953269 5.697663 37 H 8.534672 6.468519 6.753657 6.299215 7.052493 38 H 9.997845 8.253959 8.482718 8.257845 8.857757 39 H 8.554436 7.242213 6.880400 7.045088 7.164563 40 H 6.798001 5.117188 4.578749 4.582199 4.735995 41 H 3.863593 3.802572 2.722949 3.875166 3.838185 42 H 5.318186 6.093942 5.431337 6.189490 6.109523 43 H 4.864064 5.049450 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933823 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713090 32 H 6.758570 7.926627 7.031019 8.800486 7.105352 33 H 5.676882 7.564082 7.156315 11.192963 8.008633 34 H 2.412663 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765700 8.639046 13.542101 9.826070 44 H 3.359329 5.080110 4.953213 9.799768 6.063427 45 H 2.559074 3.872505 3.486170 8.044686 4.415594 46 H 2.756284 4.797772 4.168814 8.517943 5.050221 47 H 2.702939 4.532678 4.420993 9.432992 5.596840 48 H 3.435156 5.726846 5.396892 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849428 6.649565 27 C 8.626984 9.520591 9.268618 8.057426 6.989169 28 C 10.013281 10.904895 10.627496 9.395518 8.354356 29 C 10.780200 11.772950 11.622260 10.444064 9.319511 30 C 10.267454 11.363565 11.376867 10.291347 9.073672 31 C 8.911887 10.034646 10.110763 9.076604 7.823991 32 H 7.864976 8.296972 8.020526 7.270408 6.782705 33 H 9.012669 9.970492 10.030229 9.139671 8.091015 34 H 5.029853 5.920565 5.767981 4.661207 3.470834 35 H 6.797951 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174306 8.951583 8.567896 7.305643 6.341110 42 H 11.858768 12.839056 12.658863 11.460857 10.359858 43 H 11.003296 12.152286 12.248396 11.207928 9.956684 44 H 7.008993 8.164323 8.484997 7.726778 6.498042 45 H 5.334340 6.431881 6.740048 6.042487 4.861836 46 H 6.414723 7.393657 7.255675 6.089226 4.861902 47 H 6.811125 7.960445 8.092357 7.110084 5.798263 48 H 7.818085 8.910453 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412388 6.187788 6.973127 7.047628 33 H 3.029314 3.508545 3.876005 3.858795 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271816 8.289979 9.586968 10.019021 9.199553 37 H 8.272359 9.073402 10.446784 11.099622 10.461918 38 H 9.975275 10.539631 11.924923 12.764257 12.310576 39 H 8.075304 8.096905 9.379070 10.520099 10.510210 40 H 5.840332 6.067446 7.410478 8.422188 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786102 5.491261 5.257750 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985356 4.936087 0.000000 35 H 2.822180 7.099967 4.713907 3.478381 0.000000 36 H 7.829333 8.731703 8.488281 5.171523 5.219350 37 H 9.082463 8.325354 9.186799 5.558734 6.815427 38 H 10.966868 9.045853 10.806708 6.942824 8.936762 39 H 9.374326 7.323536 9.420931 4.961554 8.060678 40 H 7.073800 6.435452 7.515640 2.703087 5.604245 41 H 3.371247 5.057705 4.093744 3.176216 4.531420 42 H 3.392062 7.730254 4.620848 6.934220 6.071495 43 H 2.137771 7.852088 3.940473 6.552809 4.572806 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055604 46 H 4.260120 7.310130 6.158559 2.615638 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765021 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732032 9.991637 7.243306 5.377521 42 H 11.087154 12.184146 13.834846 11.494661 9.442910 43 H 9.714901 11.114556 13.068592 11.478566 9.188269 44 H 5.966024 7.011586 8.965283 8.253402 6.074687 45 H 4.771267 5.428264 7.243934 6.627378 4.575194 46 H 5.814009 6.860876 8.424755 6.308682 3.967766 47 H 5.432702 7.011864 8.900496 7.515371 5.117015 48 H 6.732084 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678158959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134095920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2563 2530. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000321 -0.000002980 -0.000001877 2 9 -0.000000501 -0.000001578 -0.000000934 3 9 0.000002142 0.000002618 0.000001279 4 8 0.000000634 0.000000741 0.000000418 5 7 -0.000001887 0.000000630 0.000000970 6 7 -0.000002442 0.000001536 0.000001191 7 7 -0.000002650 0.000002281 0.000001843 8 7 0.000000336 -0.000000854 -0.000000639 9 7 0.000000115 0.000001967 0.000001226 10 6 -0.000002748 0.000002197 0.000002020 11 6 -0.000002599 0.000000964 0.000001151 12 6 -0.000001313 -0.000000220 0.000000046 13 6 0.000000024 -0.000000168 -0.000000141 14 6 0.000000795 -0.000001230 -0.000001005 15 6 0.000002260 -0.000001177 -0.000001174 16 6 0.000000539 -0.000001724 -0.000001014 17 6 -0.000000319 -0.000002580 -0.000001520 18 6 0.000000103 -0.000001383 -0.000000988 19 6 0.000000147 0.000001383 0.000000912 20 6 0.000000009 -0.000000665 -0.000000500 21 6 -0.000000701 -0.000001086 -0.000000542 22 6 -0.000000768 -0.000000352 -0.000000100 23 6 0.000000133 0.000000669 0.000000388 24 6 0.000000795 0.000001111 0.000000523 25 6 0.000000741 0.000000453 0.000000121 26 6 0.000000541 0.000000158 -0.000000018 27 6 0.000001094 0.000001255 0.000000673 28 6 0.000001473 0.000001586 0.000000730 29 6 0.000001122 0.000000870 0.000000331 30 6 0.000000393 -0.000000212 -0.000000147 31 6 0.000000222 -0.000000568 -0.000000402 32 1 -0.000002976 0.000003063 0.000002493 33 1 -0.000002283 0.000000729 0.000000821 34 1 0.000000558 0.000000488 0.000000139 35 1 0.000000366 -0.000001993 -0.000001317 36 1 -0.000000747 -0.000003138 -0.000001871 37 1 -0.000001297 -0.000001918 -0.000000956 38 1 -0.000001240 -0.000000704 -0.000000199 39 1 0.000001394 0.000001943 0.000000980 40 1 0.000001349 0.000000707 0.000000241 41 1 0.000001459 0.000001847 0.000000905 42 1 0.000001372 0.000001148 0.000000468 43 1 0.000000159 -0.000000810 -0.000000550 44 1 -0.000001824 -0.000001046 -0.000000273 45 1 -0.000001701 -0.000000640 -0.000000150 46 1 0.000002714 -0.000000426 -0.000000758 47 1 0.000002734 -0.000001923 -0.000001717 48 1 0.000002596 -0.000000966 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000040 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= 3.41D-11 DEPred=-1.01D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00279 0.00319 0.00441 0.00789 Eigenvalues --- 0.00869 0.00969 0.01504 0.01609 0.01656 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02311 0.02460 Eigenvalues --- 0.02492 0.02576 0.03176 0.03424 0.04679 Eigenvalues --- 0.04828 0.04897 0.05276 0.05529 0.05566 Eigenvalues --- 0.05637 0.06071 0.06292 0.06746 0.07325 Eigenvalues --- 0.07373 0.08476 0.08513 0.09372 0.12753 Eigenvalues --- 0.15287 0.15759 0.15814 0.15941 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16012 0.16020 Eigenvalues --- 0.16045 0.16107 0.16180 0.17104 0.18561 Eigenvalues --- 0.19360 0.20722 0.21415 0.22018 0.22146 Eigenvalues --- 0.22659 0.22973 0.23459 0.23723 0.23992 Eigenvalues --- 0.24416 0.24736 0.24937 0.24980 0.25063 Eigenvalues --- 0.25206 0.25523 0.25819 0.26009 0.27705 Eigenvalues --- 0.27988 0.29196 0.29748 0.30246 0.30618 Eigenvalues --- 0.31954 0.33636 0.34392 0.34453 0.34582 Eigenvalues --- 0.34603 0.34836 0.34901 0.34984 0.35302 Eigenvalues --- 0.35365 0.35391 0.35418 0.35430 0.35467 Eigenvalues --- 0.35666 0.35917 0.36050 0.36685 0.37142 Eigenvalues --- 0.41128 0.41477 0.42276 0.42326 0.42933 Eigenvalues --- 0.43200 0.43834 0.45381 0.46328 0.46586 Eigenvalues --- 0.46798 0.47001 0.47278 0.47475 0.47764 Eigenvalues --- 0.48240 0.48342 0.49492 0.51674 0.52344 Eigenvalues --- 0.53290 0.54202 0.54838 0.56250 0.59595 Eigenvalues --- 0.64165 0.67653 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.19588913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15271186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00002 -0.00002 -1.55462 D15 2.58914 -0.00000 0.00000 -0.00003 -0.00003 2.58911 D16 0.54024 -0.00000 0.00000 -0.00003 -0.00003 0.54021 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00003 -0.00003 -0.65994 D19 -2.70881 -0.00000 0.00000 -0.00003 -0.00003 -2.70884 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.534175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984239 6.706257 2 9 0 -2.014386 10.796732 2.824223 3 9 0 2.463611 9.476451 0.054174 4 8 0 1.049202 8.394202 4.507262 5 7 0 1.083078 11.159934 5.095578 6 7 0 2.108599 10.875448 5.924775 7 7 0 2.701096 12.489766 4.454114 8 7 0 -0.529423 7.361510 6.476581 9 7 0 3.815011 4.264378 11.912648 10 6 0 3.051127 11.699756 5.501955 11 6 0 1.454311 12.114799 4.224514 12 6 0 -0.144475 10.404093 5.144575 13 6 0 -0.084112 9.167659 4.204788 14 6 0 -1.387662 8.321997 4.372563 15 6 0 -1.376619 7.099734 3.447344 16 6 0 -1.519676 7.874214 5.800050 17 6 0 -2.201423 7.296688 8.061917 18 6 0 -0.888164 7.035728 7.764608 19 6 0 3.016118 4.736583 11.211097 20 6 0 0.111776 6.450669 8.664172 21 6 0 -0.089870 6.417319 10.052408 22 6 0 0.857262 5.852894 10.892008 23 6 0 2.034557 5.316125 10.349398 24 6 0 2.251907 5.351174 8.964625 25 6 0 1.295197 5.914906 8.134213 26 6 0 0.062795 9.644543 2.768810 27 6 0 1.203575 9.323557 2.033311 28 6 0 1.350466 9.800561 0.738696 29 6 0 0.394050 10.599754 0.128391 30 6 0 -0.749462 10.926333 0.851611 31 6 0 -0.894101 10.448242 2.145015 32 1 0 4.024328 11.735856 5.972676 33 1 0 0.793171 12.501534 3.462173 34 1 0 0.850099 7.942048 5.352276 35 1 0 -2.242520 8.956711 4.125370 36 1 0 -2.739556 7.104364 8.979582 37 1 0 -0.985718 6.851840 10.484626 38 1 0 0.697463 5.832433 11.965089 39 1 0 3.163906 4.934836 8.549117 40 1 0 1.454634 5.937188 7.061531 41 1 0 1.972554 8.706191 2.480948 42 1 0 0.543241 10.955745 -0.885261 43 1 0 -1.529957 11.547883 0.425554 44 1 0 -0.974885 11.057122 4.874054 45 1 0 -0.276504 10.078923 6.177709 46 1 0 -0.498343 6.482909 3.651039 47 1 0 -2.273704 6.494712 3.601350 48 1 0 -1.346475 7.412731 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893138 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414219 3.858140 5.491424 2.827814 0.000000 6 N 5.917870 5.159324 6.045427 3.047662 1.349146 7 N 7.604119 5.268650 5.338158 4.416471 2.190414 8 N 2.553794 5.229300 7.394494 2.727036 4.351477 9 N 9.344856 12.619547 13.023647 8.918793 10.073956 10 C 7.198373 5.800441 5.913255 3.990464 2.080810 11 C 6.559039 3.966103 5.036994 3.753252 1.344743 12 C 4.052485 3.005788 5.794378 2.422951 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985709 5.900302 2.441652 3.831604 15 C 3.744796 3.803002 5.648872 2.946809 5.025137 16 C 1.735294 4.200166 7.172784 2.922469 4.250478 17 C 1.714943 6.302280 9.520392 4.940311 5.874673 18 C 2.541743 6.310383 8.754560 4.026058 5.293259 19 C 8.184123 11.505261 12.134601 7.885958 9.077205 20 C 3.979970 7.583787 9.424359 4.683587 5.987943 21 C 4.700468 8.667738 10.763050 5.996182 6.959768 22 C 6.075079 9.888228 11.539895 6.874596 7.862205 23 C 6.759611 10.151810 11.112337 6.676529 7.915683 24 C 6.290316 9.249859 9.821347 5.529430 7.076536 25 C 4.973018 7.936092 8.907122 4.400249 6.065361 26 C 5.254807 2.375982 3.627867 2.357661 2.958249 27 C 6.423555 3.626439 2.351181 2.647256 3.572713 28 C 7.602490 4.082157 1.346369 4.033695 4.571850 29 C 7.848439 3.620342 2.355929 4.946534 5.045940 30 C 6.926564 2.346919 3.614125 4.796943 4.628609 31 C 5.593920 1.355657 4.073110 3.684525 3.622370 32 H 7.993131 6.874647 6.524524 4.708021 3.122810 33 H 6.729319 3.345998 4.853448 4.245932 2.133530 34 H 4.077173 4.769229 5.746973 0.978843 3.236504 35 H 2.858949 2.265107 6.244392 3.361204 4.105495 36 H 2.451055 7.214423 10.600125 6.001668 6.793060 37 H 4.426900 8.677678 11.295167 6.499897 7.202876 38 H 6.776669 10.749596 12.580463 7.893388 8.701790 39 H 7.115668 9.692829 9.658195 5.725013 7.416779 40 H 4.911206 7.321479 7.915016 3.567294 5.592861 41 H 6.561675 4.514852 2.593004 2.248525 3.694362 42 H 8.887259 4.508549 2.599744 5.991394 6.008623 43 H 7.368479 2.559788 4.514127 5.766984 5.365406 44 H 4.108806 2.313043 6.128052 3.364909 2.072403 45 H 3.472717 3.844652 6.735643 2.717751 2.046473 46 H 4.221840 4.646621 5.538222 2.604046 5.144137 47 H 3.518532 4.379332 6.626868 3.933249 5.938434 48 H 4.646052 3.475221 4.927542 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428477 6.389494 0.000000 9 N 9.081448 11.159190 7.616899 0.000000 10 C 1.321597 1.358164 5.708819 9.847098 0.000000 11 C 2.203400 1.322040 5.621455 11.238746 2.086609 12 C 2.430480 3.595003 3.343611 9.958937 3.466748 13 C 3.268467 4.342343 2.936242 9.932594 4.233661 14 C 4.599273 5.839083 2.466982 10.019229 5.691013 15 C 5.704421 6.833285 3.156349 10.327324 6.707202 16 C 4.710344 6.397638 1.304286 8.879958 5.967904 17 C 5.995931 8.001187 2.305011 7.760187 7.316399 18 C 5.206632 7.320429 1.376170 6.856126 6.510819 19 C 8.151960 10.289213 6.471225 1.163349 9.004515 20 C 5.574070 7.803836 2.454857 5.389472 6.796492 21 C 6.461078 8.718085 3.724412 4.831535 7.647001 22 C 7.173931 9.428376 4.867732 3.509040 8.249333 23 C 7.105550 9.309123 5.075067 2.592284 8.079719 24 C 6.307045 8.456120 4.238822 3.509310 7.275529 25 C 5.490921 7.664754 2.858259 4.832212 6.593675 26 C 3.957342 4.230387 4.394374 11.253224 4.541378 27 C 4.286132 4.257668 5.157088 11.402464 4.592523 28 C 5.350286 4.781250 6.512010 12.711432 5.402576 29 C 6.050930 5.254187 7.185996 13.809731 6.094691 30 C 5.823066 5.227685 6.663082 13.695349 6.055441 31 C 4.846164 4.735525 5.331357 12.482891 5.329180 32 H 2.100622 2.150664 6.334467 9.547254 1.081666 33 H 3.230931 2.150410 6.103749 12.181657 3.146733 34 H 3.242901 4.991454 1.871942 8.084209 4.357441 35 H 5.084451 6.085219 3.317764 10.924896 6.118985 36 H 6.859849 8.892868 3.349004 7.722094 8.169671 37 H 6.823229 9.041343 4.066005 5.637482 8.038993 38 H 7.994291 10.234714 5.828126 3.490078 9.040869 39 H 6.579643 8.605824 4.881069 3.490958 7.420381 40 H 5.109432 7.161604 2.511443 5.648274 6.179665 41 H 4.072362 4.328925 4.902361 10.586846 4.387623 42 H 6.988089 5.959738 8.262315 14.807611 6.902143 43 H 6.628174 5.917621 7.425747 14.614084 6.839535 44 H 3.262652 3.967576 4.052663 10.891569 4.125047 45 H 2.527279 4.201076 2.745474 9.134492 3.762561 46 H 5.591102 6.853004 2.959154 9.580244 6.575722 47 H 6.617683 7.836869 3.472868 10.541561 7.684960 48 H 6.029002 6.810042 4.157535 11.270985 6.880179 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324570 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811113 3.913765 2.553549 1.532997 0.000000 16 C 5.413822 2.953152 2.505734 1.501883 2.481029 17 C 7.162698 4.732640 4.781316 3.914690 4.691841 18 C 6.619397 4.331689 4.226576 3.661960 4.345279 19 C 10.280547 8.883283 8.850662 8.888983 9.228027 20 C 7.320883 5.299320 5.225563 4.916105 5.463689 21 C 8.295187 6.323304 6.462125 6.129657 6.763747 22 C 9.166427 7.399316 7.522816 7.323886 7.871966 23 C 9.169125 7.597749 7.555085 7.514613 7.902894 24 C 8.297676 6.772549 6.532885 6.569572 6.831108 25 C 7.331421 5.582418 5.284247 5.209782 5.523509 26 C 3.187092 2.502825 1.520208 2.534754 3.001395 27 C 3.557425 3.558758 2.529379 3.631767 3.688127 28 C 4.185381 4.691574 3.804258 4.784192 4.697684 29 C 4.494190 5.048801 4.347016 5.135726 5.138177 30 C 4.200660 4.366724 3.844402 4.425718 4.666264 31 C 3.552009 3.092127 2.557077 3.118733 3.625106 32 H 3.131238 4.454017 5.157552 6.595789 7.552560 33 H 1.080664 2.847616 3.526447 4.801393 5.821310 34 H 4.364489 2.663453 1.921354 2.472200 3.049021 35 H 4.863117 2.745083 2.170145 1.093045 2.158209 36 H 8.081067 5.685942 5.840139 4.953268 5.697655 37 H 8.534722 6.468565 6.753686 6.299224 7.052488 38 H 9.997872 8.253990 8.482739 8.257852 8.857756 39 H 8.554342 7.242173 6.880378 7.045086 7.164582 40 H 6.797907 5.117139 4.578719 4.582195 4.736017 41 H 3.863575 3.802577 2.722950 3.875161 3.838175 42 H 5.318201 6.093947 5.431337 6.189486 6.109513 43 H 4.864088 5.049453 4.694523 5.099556 5.379662 44 H 2.727925 1.090509 2.193505 2.811190 4.225851 45 H 3.309906 1.091116 2.181704 2.753182 4.188163 46 H 5.988315 4.210885 2.772384 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233592 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032161 2.500746 3.716799 1.403201 22 C 5.971902 4.410160 3.771769 2.451250 2.424116 23 C 6.314505 5.205643 4.263857 1.428935 2.797189 24 C 5.532189 4.942879 3.760028 2.451200 2.424731 25 C 4.148580 3.760438 2.481918 3.717154 1.402991 26 C 3.850544 6.217402 5.715614 10.202078 6.705112 27 C 4.868779 7.214312 6.515927 10.419088 7.308476 28 C 6.129097 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977058 8.523976 12.809309 9.494954 30 C 5.864785 8.201892 7.933825 12.641659 9.044856 31 C 4.514005 6.830163 6.574581 11.406433 7.713092 32 H 6.758555 7.926608 7.030989 8.800418 7.105308 33 H 5.676884 7.564103 7.156317 11.192934 8.008624 34 H 2.412662 4.131638 3.108428 7.020857 3.706479 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824481 2.746879 2.727971 4.584405 2.163212 38 H 6.862383 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882385 4.631250 2.673440 3.409763 40 H 3.766952 4.026880 2.681383 4.593319 2.152995 41 H 4.889202 7.110274 6.236283 9.646881 6.839747 42 H 7.644922 10.048576 9.603941 13.824434 10.567570 43 H 6.510081 8.765704 8.639049 13.542103 9.826073 44 H 3.359340 5.080131 4.953224 9.799767 6.063434 45 H 2.559071 3.872517 3.486174 8.044684 4.415596 46 H 2.756284 4.797767 4.168816 8.517956 5.050227 47 H 2.702936 4.532665 4.420989 9.433000 5.596841 48 H 3.435155 5.726840 5.396893 10.189290 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968004 8.999674 8.949210 7.849417 6.649553 27 C 8.627000 9.520606 9.268622 8.057415 6.989155 28 C 10.013298 10.904911 10.627500 9.395507 8.354343 29 C 10.780216 11.772965 11.622263 10.444053 9.319498 30 C 10.267470 11.363579 11.376870 10.291336 9.073661 31 C 8.911902 10.034660 10.110766 9.076594 7.823980 32 H 7.864965 8.296950 8.020463 7.270309 6.782614 33 H 9.012693 9.970505 10.030205 9.139613 8.090961 34 H 5.029869 5.920578 5.767984 4.661197 3.470820 35 H 6.797955 8.064100 8.383661 7.524503 6.151328 36 H 2.940038 4.261532 5.278859 5.290426 4.290536 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395894 2.144952 1.084694 41 H 8.174322 8.951599 8.567900 7.305631 6.341095 42 H 11.858783 12.839072 12.658867 11.460846 10.359845 43 H 11.003311 12.152299 12.248398 11.207918 9.956673 44 H 7.009021 8.164345 8.484998 7.726758 6.498022 45 H 5.334367 6.431902 6.740047 6.042464 4.861809 46 H 6.414724 7.393661 7.255687 6.089244 4.861920 47 H 6.811114 7.960439 8.092363 7.110103 5.798282 48 H 7.818087 8.910457 8.888928 7.764461 6.488300 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507458 5.412433 6.187847 6.973185 7.047673 33 H 3.029291 3.508507 3.875972 3.858778 3.417017 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009111 5.062305 4.101967 36 H 7.271820 8.289981 9.586969 10.019023 9.199556 37 H 8.272387 9.073429 10.446812 11.099650 10.461945 38 H 9.975296 10.539654 11.924947 12.764280 12.310598 39 H 8.075282 8.096882 9.379047 10.520077 10.510190 40 H 5.840304 6.067415 7.410449 8.422161 8.265151 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960291 4.030877 45 H 3.453173 4.465114 5.683958 6.108613 5.413789 46 H 3.330035 3.685491 4.786089 5.491250 5.257745 47 H 4.009212 4.748955 5.679616 6.002476 5.433566 48 H 2.665093 3.207615 3.966942 4.283545 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363952 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985339 4.936055 0.000000 35 H 2.822181 7.099969 4.713918 3.478380 0.000000 36 H 7.829338 8.731685 8.488310 5.171527 5.219349 37 H 9.082490 8.325375 9.186856 5.558758 6.815436 38 H 10.966888 9.045852 10.806741 6.942843 8.936767 39 H 9.374305 7.323404 9.420844 4.961534 8.060673 40 H 7.073776 6.435331 7.515554 2.703050 5.604240 41 H 3.371247 5.057748 4.093700 3.176216 4.531416 42 H 3.392061 7.730319 4.620835 6.934219 6.071493 43 H 2.137772 7.852132 3.940486 6.552809 4.572807 44 H 2.797305 5.163311 2.684354 3.641833 2.564986 45 H 4.096394 4.613525 3.793070 2.552803 3.055597 46 H 4.260118 7.310130 6.158533 2.615644 3.063795 47 H 4.433353 8.529829 6.745888 3.862470 2.517341 48 H 3.079645 7.765036 5.621501 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304206 4.963918 4.307886 0.000000 40 H 4.757358 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732059 9.991661 7.243281 5.377487 42 H 11.087155 12.184173 13.834869 11.494639 9.442884 43 H 9.714905 11.114583 13.068613 11.478546 9.188247 44 H 5.966047 7.011635 8.965317 8.253367 6.074648 45 H 4.771281 5.428313 7.243967 6.627339 4.575145 46 H 5.814002 6.860872 8.424756 6.308706 3.967794 47 H 5.432686 7.011843 8.900483 7.515399 5.117050 48 H 6.732076 8.111644 9.907446 8.018086 5.634642 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956903 4.509779 0.000000 45 H 4.539680 7.164240 6.067642 1.773168 0.000000 46 H 3.523837 6.455166 6.092778 4.758812 4.400522 47 H 4.916976 6.925725 6.014431 4.911445 4.844895 48 H 3.563071 5.188431 4.586211 4.420228 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676374586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132311933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000025 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000161 -0.000003074 -0.000001859 2 9 -0.000000382 -0.000001640 -0.000000967 3 9 0.000002247 0.000002619 0.000001205 4 8 0.000000671 0.000000760 0.000000104 5 7 -0.000002215 0.000001024 0.000000630 6 7 -0.000001897 0.000001336 0.000001362 7 7 -0.000002949 0.000002101 0.000001809 8 7 0.000000257 -0.000000849 -0.000000663 9 7 0.000000027 0.000002021 0.000001131 10 6 -0.000002687 0.000002250 0.000002099 11 6 -0.000002409 0.000001117 0.000001265 12 6 -0.000001539 -0.000000663 -0.000000097 13 6 0.000000269 -0.000000019 -0.000000215 14 6 0.000000743 -0.000001371 -0.000000874 15 6 0.000002329 -0.000000964 -0.000000977 16 6 0.000000365 -0.000001695 -0.000001209 17 6 -0.000000486 -0.000002454 -0.000001675 18 6 0.000000081 -0.000001457 -0.000000740 19 6 0.000000326 0.000001284 0.000001054 20 6 0.000000045 -0.000000691 -0.000000306 21 6 -0.000000719 -0.000000998 -0.000000750 22 6 -0.000000469 -0.000000467 -0.000000185 23 6 -0.000000186 0.000000810 0.000000466 24 6 0.000000753 0.000001101 0.000000494 25 6 0.000000743 0.000000371 0.000000150 26 6 0.000000433 0.000000201 0.000000112 27 6 0.000001366 0.000001250 0.000000460 28 6 0.000001173 0.000001610 0.000001022 29 6 0.000001223 0.000000881 0.000000243 30 6 0.000000590 -0.000000249 -0.000000280 31 6 -0.000000108 -0.000000478 -0.000000217 32 1 -0.000002987 0.000003089 0.000002459 33 1 -0.000002264 0.000000700 0.000000911 34 1 0.000000617 0.000000287 0.000000434 35 1 0.000000305 -0.000001939 -0.000001353 36 1 -0.000000601 -0.000003168 -0.000001855 37 1 -0.000001298 -0.000001852 -0.000000962 38 1 -0.000001214 -0.000000673 -0.000000214 39 1 0.000001372 0.000001897 0.000001005 40 1 0.000001311 0.000000705 0.000000171 41 1 0.000001436 0.000001852 0.000000911 42 1 0.000001342 0.000001144 0.000000527 43 1 0.000000125 -0.000000814 -0.000000543 44 1 -0.000001874 -0.000000971 -0.000000463 45 1 -0.000001719 -0.000000542 0.000000003 46 1 0.000002709 -0.000000438 -0.000000773 47 1 0.000002704 -0.000001983 -0.000001745 48 1 0.000002603 -0.000000962 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003168 RMS 0.000001349 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 0.000000069 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= -1.27D-11 DEPred=-1.53D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00298 0.00331 0.00466 0.00693 Eigenvalues --- 0.00877 0.00972 0.01508 0.01612 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02239 0.02242 0.02290 0.02314 0.02457 Eigenvalues --- 0.02493 0.02603 0.03177 0.03427 0.04682 Eigenvalues --- 0.04834 0.04906 0.05272 0.05518 0.05556 Eigenvalues --- 0.05637 0.06064 0.06322 0.06713 0.07267 Eigenvalues --- 0.07349 0.08474 0.08502 0.09365 0.12730 Eigenvalues --- 0.15051 0.15737 0.15802 0.15922 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16012 0.16019 Eigenvalues --- 0.16039 0.16113 0.16156 0.16999 0.18539 Eigenvalues --- 0.19297 0.20749 0.21353 0.22016 0.22182 Eigenvalues --- 0.22717 0.22973 0.23435 0.23724 0.23983 Eigenvalues --- 0.24415 0.24738 0.24931 0.24978 0.25066 Eigenvalues --- 0.25216 0.25538 0.25824 0.25999 0.27663 Eigenvalues --- 0.27941 0.29195 0.29747 0.30256 0.30608 Eigenvalues --- 0.31926 0.33664 0.34394 0.34453 0.34583 Eigenvalues --- 0.34603 0.34839 0.34895 0.34975 0.35302 Eigenvalues --- 0.35364 0.35391 0.35420 0.35431 0.35464 Eigenvalues --- 0.35666 0.35918 0.36043 0.36701 0.37129 Eigenvalues --- 0.41130 0.41484 0.42153 0.42307 0.42922 Eigenvalues --- 0.43192 0.43779 0.45381 0.46334 0.46565 Eigenvalues --- 0.46803 0.46986 0.47259 0.47419 0.47757 Eigenvalues --- 0.48175 0.48311 0.49511 0.51620 0.52279 Eigenvalues --- 0.53189 0.54186 0.54915 0.56245 0.59538 Eigenvalues --- 0.63909 0.67576 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.39048338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38330302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.554646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984249 6.706260 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463638 9.476477 0.054194 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083065 11.159942 5.095572 6 7 0 2.108606 10.875452 5.924744 7 7 0 2.701053 12.489807 4.454102 8 7 0 -0.529424 7.361499 6.476579 9 7 0 3.815002 4.264354 11.912642 10 6 0 3.051115 11.699781 5.501921 11 6 0 1.454268 12.114829 4.224520 12 6 0 -0.144479 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387658 8.321987 4.372562 15 6 0 -1.376607 7.099724 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035728 7.764610 19 6 0 3.016110 4.736563 11.211094 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089847 6.417362 10.052413 22 6 0 0.857283 5.852932 10.892012 23 6 0 2.034551 5.316110 10.349396 24 6 0 2.251877 5.351112 8.964618 25 6 0 1.295170 5.914850 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800576 0.738710 29 6 0 0.394068 10.599764 0.128402 30 6 0 -0.749451 10.926332 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735885 5.972623 33 1 0 0.793108 12.501570 3.462200 34 1 0 0.850101 7.942039 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739549 7.104383 8.979591 37 1 0 -0.985674 6.851926 10.484634 38 1 0 0.697504 5.832507 11.965097 39 1 0 3.163855 4.934733 8.549106 40 1 0 1.454587 5.937098 7.061522 41 1 0 1.972570 8.706204 2.480962 42 1 0 0.543263 10.955760 -0.885248 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974896 11.057106 4.874056 45 1 0 -0.276501 10.078917 6.177713 46 1 0 -0.498332 6.482900 3.651044 47 1 0 -2.273693 6.494700 3.601345 48 1 0 -1.346458 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414207 3.858131 5.491405 2.827825 0.000000 6 N 5.917874 5.159314 6.045372 3.047655 1.349146 7 N 7.604106 5.268628 5.338137 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351490 9 N 9.344855 12.619547 13.023640 8.918790 10.073979 10 C 7.198373 5.800424 5.913200 3.990472 2.080810 11 C 6.559019 3.966085 5.036998 3.753282 1.344743 12 C 4.052469 3.005789 5.794370 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441652 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302272 9.520393 4.940307 5.874666 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505260 12.134596 7.885955 9.077228 20 C 3.979970 7.583784 9.424359 4.683584 5.987955 21 C 4.700469 8.667721 10.763032 5.996163 6.959746 22 C 6.075080 9.888214 11.539877 6.874579 7.862191 23 C 6.759610 10.151809 11.112334 6.676526 7.915703 24 C 6.290313 9.249870 9.821360 5.529444 7.076590 25 C 4.973014 7.936104 8.907138 4.400267 6.065416 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946534 5.045919 30 C 6.926561 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993138 6.874628 6.524451 4.708023 3.122810 33 H 6.729287 3.345978 4.853490 4.245971 2.133529 34 H 4.077171 4.769230 5.746974 0.978844 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600127 6.001663 6.793050 37 H 4.426903 8.677648 11.295136 6.499866 7.202824 38 H 6.776671 10.749575 12.580435 7.893363 8.701758 39 H 7.115664 9.692851 9.658223 5.725041 7.416859 40 H 4.911199 7.321502 7.915051 3.567336 5.592949 41 H 6.561677 4.514852 2.593004 2.248525 3.694352 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108779 2.313044 6.128049 3.364909 2.072401 45 H 3.472706 3.844658 6.735635 2.717751 2.046475 46 H 4.221848 4.646619 5.538240 2.604044 5.144142 47 H 3.518550 4.379327 6.626883 3.933247 5.938435 48 H 4.646062 3.475218 4.927556 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428498 6.389518 0.000000 9 N 9.081484 11.159247 7.616897 0.000000 10 C 1.321597 1.358164 5.708845 9.847154 0.000000 11 C 2.203400 1.322040 5.621472 11.238783 2.086609 12 C 2.430482 3.595003 3.343613 9.958941 3.466749 13 C 3.268458 4.342349 2.936242 9.932591 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707200 16 C 4.710355 6.397646 1.304286 8.879956 5.967916 17 C 5.995942 8.001185 2.305011 7.760186 7.316409 18 C 5.206651 7.320445 1.376170 6.856125 6.510842 19 C 8.151995 10.289266 6.471223 1.163349 9.004570 20 C 5.574097 7.803864 2.454857 5.389471 6.796527 21 C 6.461070 8.718073 3.724407 4.831536 7.646998 22 C 7.173931 9.428377 4.867728 3.509041 8.249341 23 C 7.105584 9.309170 5.075066 2.592284 8.079769 24 C 6.307114 8.456209 4.238823 3.509310 7.275619 25 C 5.490991 7.664837 2.858262 4.832212 6.593762 26 C 3.957316 4.230379 4.394374 11.253221 4.541355 27 C 4.286090 4.257659 5.157090 11.402459 4.592487 28 C 5.350238 4.781227 6.512012 12.711426 5.402527 29 C 6.050887 5.254153 7.185998 13.809726 6.094641 30 C 5.823033 5.227652 6.663083 13.695346 6.055400 31 C 4.846140 4.735503 5.331357 12.482889 5.329153 32 H 2.100623 2.150663 6.334497 9.547326 1.081666 33 H 3.230931 2.150410 6.103762 12.181689 3.146733 34 H 3.242910 4.991486 1.871942 8.084205 4.357462 35 H 5.084452 6.085212 3.317764 10.924894 6.118982 36 H 6.859858 8.892861 3.349003 7.722091 8.169679 37 H 6.823191 9.041293 4.065997 5.637484 8.038955 38 H 7.994271 10.234691 5.828121 3.490079 9.040853 39 H 6.579739 8.605950 4.881072 3.490956 7.420506 40 H 5.109535 7.161725 2.511449 5.648274 6.179787 41 H 4.072319 4.328928 4.902364 10.586840 4.387592 42 H 6.988042 5.959699 8.262316 14.807606 6.902088 43 H 6.628145 5.917583 7.425746 14.614081 6.839496 44 H 3.262657 3.967568 4.052658 10.891570 4.125047 45 H 2.527291 4.201077 2.745479 9.134493 3.762569 46 H 5.591096 6.853021 2.959147 9.580229 6.575725 47 H 6.617682 7.836874 3.472865 10.541552 7.684961 48 H 6.028986 6.810041 4.157530 11.270972 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619402 4.331682 4.226573 3.661959 4.345279 19 C 10.280582 8.883286 8.850660 8.888979 9.228017 20 C 7.320899 5.299317 5.225560 4.916103 5.463685 21 C 8.295165 6.323275 6.462106 6.129651 6.763749 22 C 9.166417 7.399294 7.522800 7.323881 7.871965 23 C 9.169155 7.597750 7.555082 7.514610 7.902885 24 C 8.297744 6.772575 6.532898 6.569573 6.831094 25 C 7.331486 5.582446 5.284263 5.209783 5.523495 26 C 3.187097 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529378 3.631772 3.688136 28 C 4.185381 4.691568 3.804257 4.784197 4.697696 29 C 4.494178 5.048796 4.347016 5.135729 5.138186 30 C 4.200642 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552555 33 H 1.080664 2.847614 3.526465 4.801397 5.821326 34 H 4.364520 2.663457 1.921355 2.472200 3.049017 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685926 5.840133 4.953269 5.697664 37 H 8.534664 6.468513 6.753654 6.299214 7.052494 38 H 9.997839 8.253954 8.482715 8.257844 8.857758 39 H 8.554443 7.242217 6.880403 7.045089 7.164562 40 H 6.798010 5.117193 4.578753 4.582200 4.735993 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318186 6.093941 5.431337 6.189490 6.109524 43 H 4.864063 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933822 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713090 32 H 6.758570 7.926627 7.031019 8.800488 7.105353 33 H 5.676882 7.564080 7.156314 11.192964 8.008632 34 H 2.412663 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603941 13.824430 10.567569 43 H 6.510079 8.765699 8.639045 13.542100 9.826070 44 H 3.359329 5.080108 4.953211 9.799767 6.063427 45 H 2.559074 3.872504 3.486169 8.044686 4.415593 46 H 2.756284 4.797772 4.168814 8.517942 5.050221 47 H 2.702939 4.532679 4.420993 9.432992 5.596841 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057428 6.989171 28 C 10.013280 10.904893 10.627496 9.395520 8.354358 29 C 10.780198 11.772948 11.622260 10.444066 9.319513 30 C 10.267452 11.363563 11.376867 10.291348 9.073674 31 C 8.911884 10.034644 10.110763 9.076605 7.823993 32 H 7.864972 8.296969 8.020527 7.270414 6.782712 33 H 9.012664 9.970488 10.030229 9.139675 8.091019 34 H 5.029851 5.920563 5.767981 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305645 6.341112 42 H 11.858765 12.839055 12.658863 11.460859 10.359860 43 H 11.003294 12.152284 12.248396 11.207929 9.956686 44 H 7.008989 8.164319 8.484996 7.726780 6.498044 45 H 5.334336 6.431877 6.740048 6.042489 4.861839 46 H 6.414724 7.393657 7.255674 6.089224 4.861900 47 H 6.811127 7.960447 8.092357 7.110083 5.798262 48 H 7.818085 8.910453 8.888917 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187785 6.973124 7.047626 33 H 3.029315 3.508547 3.876008 3.858797 3.417019 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272355 9.073398 10.446780 11.099619 10.461914 38 H 9.975272 10.539628 11.924920 12.764254 12.310573 39 H 8.075307 8.096909 9.379074 10.520103 10.510213 40 H 5.840336 6.067450 7.410482 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108609 5.413789 46 H 3.330040 3.685504 4.786104 5.491262 5.257752 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985357 4.936089 0.000000 35 H 2.822180 7.099968 4.713907 3.478381 0.000000 36 H 7.829332 8.731704 8.488279 5.171522 5.219351 37 H 9.082458 8.325346 9.186791 5.558731 6.815426 38 H 10.966865 9.045847 10.806702 6.942822 8.936761 39 H 9.374328 7.323547 9.420938 4.961557 8.060679 40 H 7.073803 6.435463 7.515648 2.703091 5.604246 41 H 3.371247 5.057703 4.093747 3.176216 4.531420 42 H 3.392062 7.730251 4.620850 6.934220 6.071495 43 H 2.137772 7.852086 3.940473 6.552809 4.572806 44 H 2.797305 5.163313 2.684335 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552807 3.055605 46 H 4.260121 7.310130 6.158561 2.615637 3.063795 47 H 4.433353 8.529830 6.745896 3.862467 2.517340 48 H 3.079646 7.765019 5.621517 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462534 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732029 9.991634 7.243309 5.377526 42 H 11.087154 12.184142 13.834843 11.494664 9.442914 43 H 9.714901 11.114552 13.068589 11.478569 9.188272 44 H 5.966023 7.011579 8.965278 8.253406 6.074692 45 H 4.771266 5.428257 7.243929 6.627382 4.575200 46 H 5.814009 6.860877 8.424756 6.308680 3.967763 47 H 5.432703 7.011867 8.900498 7.515369 5.117012 48 H 6.732084 8.111646 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509778 0.000000 45 H 4.539673 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678580163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134517100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000028 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000257 -0.000003005 -0.000001823 2 9 -0.000000531 -0.000001576 -0.000000917 3 9 0.000002135 0.000002617 0.000001291 4 8 0.000000708 0.000000723 0.000000403 5 7 -0.000002150 0.000000566 0.000000975 6 7 -0.000002298 0.000001475 0.000001335 7 7 -0.000002641 0.000002104 0.000002025 8 7 0.000000422 -0.000000848 -0.000000747 9 7 0.000000109 0.000001961 0.000001225 10 6 -0.000002735 0.000002435 0.000001772 11 6 -0.000002363 0.000001093 0.000001097 12 6 -0.000001354 -0.000000262 0.000000022 13 6 -0.000000039 -0.000000207 -0.000000093 14 6 0.000000854 -0.000001183 -0.000001004 15 6 0.000002217 -0.000001198 -0.000001178 16 6 0.000000420 -0.000001726 -0.000001047 17 6 -0.000000354 -0.000002556 -0.000001569 18 6 -0.000000003 -0.000001407 -0.000000819 19 6 0.000000127 0.000001415 0.000000891 20 6 0.000000023 -0.000000654 -0.000000524 21 6 -0.000000709 -0.000001104 -0.000000497 22 6 -0.000000795 -0.000000336 -0.000000114 23 6 0.000000183 0.000000632 0.000000403 24 6 0.000000800 0.000001102 0.000000551 25 6 0.000000776 0.000000460 0.000000104 26 6 0.000000549 0.000000145 -0.000000012 27 6 0.000001150 0.000001230 0.000000642 28 6 0.000001433 0.000001626 0.000000696 29 6 0.000001143 0.000000849 0.000000354 30 6 0.000000422 -0.000000225 -0.000000153 31 6 0.000000190 -0.000000512 -0.000000473 32 1 -0.000003040 0.000003034 0.000002489 33 1 -0.000002330 0.000000740 0.000000799 34 1 0.000000556 0.000000496 0.000000150 35 1 0.000000366 -0.000001978 -0.000001316 36 1 -0.000000738 -0.000003122 -0.000001898 37 1 -0.000001282 -0.000001921 -0.000000955 38 1 -0.000001239 -0.000000697 -0.000000198 39 1 0.000001388 0.000001938 0.000000972 40 1 0.000001352 0.000000694 0.000000232 41 1 0.000001460 0.000001844 0.000000922 42 1 0.000001368 0.000001145 0.000000481 43 1 0.000000157 -0.000000814 -0.000000540 44 1 -0.000001835 -0.000001026 -0.000000271 45 1 -0.000001693 -0.000000658 -0.000000134 46 1 0.000002732 -0.000000426 -0.000000752 47 1 0.000002746 -0.000001917 -0.000001717 48 1 0.000002598 -0.000000966 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000036 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= 8.64D-12 DEPred=-2.55D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00224 0.00283 0.00323 0.00449 0.00767 Eigenvalues --- 0.00869 0.00969 0.01508 0.01608 0.01657 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02243 0.02291 0.02312 0.02459 Eigenvalues --- 0.02492 0.02584 0.03177 0.03426 0.04679 Eigenvalues --- 0.04832 0.04898 0.05276 0.05529 0.05566 Eigenvalues --- 0.05637 0.06069 0.06299 0.06744 0.07320 Eigenvalues --- 0.07365 0.08472 0.08505 0.09372 0.12757 Eigenvalues --- 0.15282 0.15724 0.15820 0.15932 0.15989 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16046 0.16107 0.16181 0.17117 0.18565 Eigenvalues --- 0.19342 0.20757 0.21397 0.22017 0.22146 Eigenvalues --- 0.22670 0.22972 0.23463 0.23713 0.23993 Eigenvalues --- 0.24412 0.24739 0.24933 0.24978 0.25066 Eigenvalues --- 0.25227 0.25528 0.25818 0.26006 0.27744 Eigenvalues --- 0.27958 0.29196 0.29753 0.30248 0.30624 Eigenvalues --- 0.31942 0.33649 0.34390 0.34454 0.34579 Eigenvalues --- 0.34603 0.34841 0.34905 0.34983 0.35301 Eigenvalues --- 0.35365 0.35390 0.35420 0.35431 0.35466 Eigenvalues --- 0.35667 0.35918 0.36062 0.36702 0.37120 Eigenvalues --- 0.41140 0.41471 0.42273 0.42319 0.42916 Eigenvalues --- 0.43208 0.43847 0.45381 0.46279 0.46592 Eigenvalues --- 0.46797 0.46961 0.47293 0.47428 0.47780 Eigenvalues --- 0.48255 0.48320 0.49497 0.51604 0.52318 Eigenvalues --- 0.53237 0.54206 0.54790 0.56214 0.59469 Eigenvalues --- 0.64076 0.67660 1.26031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.64311259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23756563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 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0.00728 D84 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D95 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000026 0.000004 NO Predicted change in Energy=-1.213831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984242 6.706258 2 9 0 -2.014386 10.796728 2.824222 3 9 0 2.463619 9.476458 0.054180 4 8 0 1.049203 8.394201 4.507264 5 7 0 1.083074 11.159935 5.095577 6 7 0 2.108600 10.875449 5.924768 7 7 0 2.701086 12.489774 4.454110 8 7 0 -0.529424 7.361507 6.476581 9 7 0 3.815010 4.264373 11.912646 10 6 0 3.051124 11.699761 5.501947 11 6 0 1.454301 12.114806 4.224515 12 6 0 -0.144477 10.404091 5.144575 13 6 0 -0.084112 9.167657 4.204789 14 6 0 -1.387662 8.321995 4.372563 15 6 0 -1.376617 7.099731 3.447345 16 6 0 -1.519677 7.874213 5.800049 17 6 0 -2.201422 7.296691 8.061919 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016117 4.736579 11.211096 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089864 6.417329 10.052409 22 6 0 0.857267 5.852903 10.892009 23 6 0 2.034556 5.316122 10.349397 24 6 0 2.251900 5.351160 8.964622 25 6 0 1.295191 5.914893 8.134211 26 6 0 0.062797 9.644542 2.768811 27 6 0 1.203579 9.323559 2.033314 28 6 0 1.350472 9.800565 0.738700 29 6 0 0.394055 10.599756 0.128394 30 6 0 -0.749459 10.926333 0.851612 31 6 0 -0.894100 10.448240 2.145015 32 1 0 4.024327 11.735862 5.972663 33 1 0 0.793156 12.501542 3.462179 34 1 0 0.850099 7.942046 5.352277 35 1 0 -2.242519 8.956708 4.125369 36 1 0 -2.739555 7.104369 8.979584 37 1 0 -0.985708 6.851860 10.484628 38 1 0 0.697474 5.832450 11.965091 39 1 0 3.163894 4.934812 8.549114 40 1 0 1.454623 5.937167 7.061529 41 1 0 1.972558 8.706194 2.480952 42 1 0 0.543248 10.955749 -0.885257 43 1 0 -1.529954 11.547881 0.425554 44 1 0 -0.974888 11.057118 4.874054 45 1 0 -0.276504 10.078922 6.177710 46 1 0 -0.498341 6.482907 3.651040 47 1 0 -2.273702 6.494709 3.601349 48 1 0 -1.346472 7.412729 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414216 3.858139 5.491419 2.827817 0.000000 6 N 5.917870 5.159322 6.045413 3.047660 1.349146 7 N 7.604116 5.268645 5.338151 4.416477 2.190414 8 N 2.553794 5.229300 7.394494 2.727036 4.351480 9 N 9.344856 12.619547 13.023643 8.918792 10.073961 10 C 7.198373 5.800438 5.913240 3.990466 2.080810 11 C 6.559035 3.966099 5.036993 3.753259 1.344743 12 C 4.052481 3.005789 5.794376 2.422952 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900304 2.441653 3.831605 15 C 3.744798 3.803001 5.648876 2.946808 5.025137 16 C 1.735294 4.200165 7.172785 2.922469 4.250479 17 C 1.714943 6.302279 9.520392 4.940310 5.874671 18 C 2.541743 6.310382 8.754560 4.026057 5.293260 19 C 8.184123 11.505261 12.134598 7.885957 9.077210 20 C 3.979970 7.583787 9.424359 4.683586 5.987946 21 C 4.700468 8.667735 10.763045 5.996177 6.959763 22 C 6.075079 9.888225 11.539889 6.874591 7.862202 23 C 6.759611 10.151810 11.112335 6.676527 7.915688 24 C 6.290316 9.249861 9.821349 5.529433 7.076549 25 C 4.973017 7.936095 8.907124 4.400253 6.065374 26 C 5.254807 2.375982 3.627867 2.357661 2.958246 27 C 6.423555 3.626439 2.351181 2.647256 3.572709 28 C 7.602491 4.082157 1.346369 4.033695 4.571845 29 C 7.848439 3.620342 2.355929 4.946534 5.045934 30 C 6.926564 2.346919 3.614125 4.796943 4.628605 31 C 5.593919 1.355657 4.073110 3.684525 3.622367 32 H 7.993132 6.874643 6.524505 4.708021 3.122810 33 H 6.729311 3.345994 4.853456 4.245941 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236508 35 H 2.858949 2.265106 6.244394 3.361204 4.105495 36 H 2.451055 7.214421 10.600126 6.001667 6.793057 37 H 4.426901 8.677672 11.295159 6.499890 7.202864 38 H 6.776670 10.749592 12.580455 7.893381 8.701782 39 H 7.115667 9.692834 9.658200 5.725019 7.416798 40 H 4.911204 7.321484 7.915023 3.567303 5.592882 41 H 6.561676 4.514852 2.593004 2.248525 3.694359 42 H 8.887259 4.508549 2.599744 5.991394 6.008617 43 H 7.368478 2.559788 4.514127 5.766984 5.365401 44 H 4.108800 2.313044 6.128051 3.364909 2.072403 45 H 3.472715 3.844654 6.735640 2.717752 2.046474 46 H 4.221842 4.646620 5.538227 2.604046 5.144138 47 H 3.518536 4.379330 6.626872 3.933249 5.938434 48 H 4.646054 3.475219 4.927547 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428482 6.389499 0.000000 9 N 9.081456 11.159203 7.616899 0.000000 10 C 1.321597 1.358164 5.708825 9.847110 0.000000 11 C 2.203400 1.322040 5.621459 11.238754 2.086609 12 C 2.430481 3.595003 3.343612 9.958938 3.466748 13 C 3.268465 4.342344 2.936242 9.932593 4.233660 14 C 4.599273 5.839084 2.466981 10.019228 5.691014 15 C 5.704420 6.833286 3.156348 10.327321 6.707202 16 C 4.710347 6.397640 1.304286 8.879958 5.967906 17 C 5.995933 8.001186 2.305011 7.760187 7.316401 18 C 5.206637 7.320433 1.376170 6.856126 6.510825 19 C 8.151968 10.289224 6.471224 1.163349 9.004528 20 C 5.574076 7.803842 2.454857 5.389472 6.796500 21 C 6.461076 8.718082 3.724411 4.831536 7.647000 22 C 7.173931 9.428376 4.867731 3.509041 8.249335 23 C 7.105558 9.309133 5.075067 2.592284 8.079730 24 C 6.307061 8.456140 4.238822 3.509310 7.275549 25 C 5.490937 7.664773 2.858260 4.832212 6.593695 26 C 3.957336 4.230385 4.394374 11.253223 4.541372 27 C 4.286122 4.257664 5.157088 11.402461 4.592513 28 C 5.350274 4.781243 6.512011 12.711429 5.402563 29 C 6.050919 5.254178 7.185996 13.809729 6.094678 30 C 5.823058 5.227677 6.663083 13.695348 6.055431 31 C 4.846158 4.735520 5.331357 12.482890 5.329174 32 H 2.100622 2.150663 6.334474 9.547270 1.081666 33 H 3.230931 2.150410 6.103752 12.181664 3.146732 34 H 3.242903 4.991461 1.871942 8.084207 4.357446 35 H 5.084451 6.085217 3.317764 10.924895 6.118984 36 H 6.859851 8.892867 3.349004 7.722094 8.169672 37 H 6.823220 9.041331 4.066003 5.637483 8.038984 38 H 7.994287 10.234708 5.828125 3.490079 9.040865 39 H 6.579666 8.605853 4.881069 3.490958 7.420410 40 H 5.109456 7.161631 2.511444 5.648274 6.179693 41 H 4.072351 4.328924 4.902361 10.586843 4.387614 42 H 6.988077 5.959727 8.262315 14.807608 6.902129 43 H 6.628167 5.917612 7.425747 14.614083 6.839526 44 H 3.262653 3.967574 4.052662 10.891569 4.125047 45 H 2.527282 4.201077 2.745475 9.134492 3.762563 46 H 5.591101 6.853008 2.959153 9.580241 6.575723 47 H 6.617683 7.836870 3.472867 10.541559 7.684960 48 H 6.028998 6.810042 4.157534 11.270982 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741739 2.544924 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953152 2.505734 1.501883 2.481029 17 C 7.162695 4.732637 4.781314 3.914690 4.691843 18 C 6.619398 4.331687 4.226575 3.661960 4.345280 19 C 10.280555 8.883283 8.850662 8.888982 9.228024 20 C 7.320887 5.299319 5.225562 4.916105 5.463688 21 C 8.295182 6.323298 6.462121 6.129656 6.763748 22 C 9.166425 7.399311 7.522812 7.323885 7.871966 23 C 9.169132 7.597749 7.555084 7.514612 7.902892 24 C 8.297691 6.772555 6.532887 6.569572 6.831105 25 C 7.331436 5.582424 5.284251 5.209782 5.523505 26 C 3.187093 2.502825 1.520208 2.534755 3.001396 27 C 3.557426 3.558756 2.529379 3.631769 3.688130 28 C 4.185379 4.691572 3.804258 4.784194 4.697688 29 C 4.494186 5.048800 4.347016 5.135727 5.138180 30 C 4.200655 4.366723 3.844402 4.425718 4.666266 31 C 3.552007 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526451 4.801394 5.821314 34 H 4.364496 2.663454 1.921354 2.472200 3.049021 35 H 4.863115 2.745083 2.170145 1.093045 2.158209 36 H 8.081063 5.685938 5.840137 4.953268 5.697657 37 H 8.534709 6.468553 6.753678 6.299222 7.052490 38 H 9.997864 8.253982 8.482733 8.257851 8.857757 39 H 8.554365 7.242183 6.880384 7.045086 7.164577 40 H 6.797931 5.117152 4.578726 4.582196 4.736011 41 H 3.863578 3.802575 2.722950 3.875162 3.838178 42 H 5.318196 6.093945 5.431337 6.189487 6.109516 43 H 4.864082 5.049452 4.694523 5.099557 5.379663 44 H 2.727923 1.090509 2.193504 2.811188 4.225849 45 H 3.309906 1.091116 2.181704 2.753183 4.188164 46 H 5.988319 4.210885 2.772384 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515926 10.419086 7.308475 28 C 6.129098 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864786 8.201892 7.933825 12.641658 9.044855 31 C 4.514005 6.830162 6.574581 11.406432 7.713092 32 H 6.758558 7.926612 7.030996 8.800434 7.105319 33 H 5.676884 7.564098 7.156316 11.192941 8.008626 34 H 2.412662 4.131637 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746881 2.727971 4.584405 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409003 39 H 6.175214 5.882384 4.631250 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110274 6.236283 9.646879 6.839746 42 H 7.644923 10.048576 9.603941 13.824432 10.567570 43 H 6.510081 8.765704 8.639048 13.542102 9.826072 44 H 3.359338 5.080126 4.953222 9.799767 6.063433 45 H 2.559072 3.872514 3.486173 8.044685 4.415595 46 H 2.756284 4.797768 4.168816 8.517953 5.050226 47 H 2.702937 4.532669 4.420990 9.432999 5.596841 48 H 3.435155 5.726842 5.396893 10.189287 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967999 8.999670 8.949209 7.849419 6.649555 27 C 8.626996 9.520602 9.268620 8.057417 6.989158 28 C 10.013293 10.904906 10.627498 9.395508 8.354345 29 C 10.780212 11.772960 11.622261 10.444055 9.319501 30 C 10.267466 11.363575 11.376869 10.291339 9.073663 31 C 8.911899 10.034656 10.110765 9.076596 7.823982 32 H 7.864966 8.296954 8.020477 7.270333 6.782636 33 H 9.012686 9.970501 10.030210 9.139627 8.090974 34 H 5.029865 5.920574 5.767983 4.661199 3.470823 35 H 6.797954 8.064099 8.383661 7.524504 6.151328 36 H 2.940040 4.261533 5.278859 5.290424 4.290534 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174317 8.951593 8.567898 7.305633 6.341098 42 H 11.858779 12.839067 12.658865 11.460848 10.359848 43 H 11.003308 12.152296 12.248397 11.207920 9.956676 44 H 7.009014 8.164339 8.484998 7.726763 6.498027 45 H 5.334360 6.431896 6.740048 6.042470 4.861816 46 H 6.414724 7.393660 7.255684 6.089239 4.861915 47 H 6.811117 7.960441 8.092362 7.110098 5.798278 48 H 7.818087 8.910456 8.888925 7.764458 6.488296 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507450 5.412421 6.187831 6.973170 7.047662 33 H 3.029296 3.508515 3.875979 3.858781 3.417017 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048069 5.009112 5.062306 4.101968 36 H 7.271819 8.289980 9.586968 10.019023 9.199556 37 H 8.272380 9.073422 10.446804 11.099643 10.461938 38 H 9.975290 10.539648 11.924940 12.764273 12.310592 39 H 8.075287 8.096887 9.379052 10.520082 10.510194 40 H 5.840311 6.067422 7.410456 8.422167 8.265157 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907890 4.960290 4.030877 45 H 3.453172 4.465113 5.683956 6.108612 5.413789 46 H 3.330036 3.685495 4.786093 5.491253 5.257746 47 H 4.009213 4.748958 5.679619 6.002479 5.433568 48 H 2.665093 3.207618 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985343 4.936063 0.000000 35 H 2.822181 7.099969 4.713915 3.478380 0.000000 36 H 7.829337 8.731689 8.488303 5.171525 5.219349 37 H 9.082483 8.325368 9.186842 5.558752 6.815434 38 H 10.966883 9.045851 10.806732 6.942838 8.936766 39 H 9.374310 7.323437 9.420865 4.961539 8.060674 40 H 7.073782 6.435361 7.515575 2.703059 5.604241 41 H 3.371247 5.057736 4.093710 3.176216 4.531417 42 H 3.392061 7.730302 4.620837 6.934219 6.071494 43 H 2.137771 7.852121 3.940482 6.552809 4.572807 44 H 2.797305 5.163312 2.684350 3.641833 2.564984 45 H 4.096395 4.613528 3.793069 2.552804 3.055599 46 H 4.260118 7.310130 6.158539 2.615643 3.063795 47 H 4.433353 8.529829 6.745889 3.862469 2.517341 48 H 3.079645 7.765032 5.621504 3.717315 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304204 4.963918 4.307886 0.000000 40 H 4.757355 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732052 9.991653 7.243286 5.377495 42 H 11.087155 12.184166 13.834863 11.494643 9.442890 43 H 9.714905 11.114576 13.068608 11.478551 9.188252 44 H 5.966042 7.011623 8.965308 8.253376 6.074658 45 H 4.771277 5.428300 7.243958 6.627349 4.575158 46 H 5.814004 6.860873 8.424756 6.308700 3.967787 47 H 5.432690 7.011849 8.900487 7.515392 5.117041 48 H 6.732078 8.111645 9.907446 8.018081 5.634637 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539678 7.164239 6.067642 1.773169 0.000000 46 H 3.523841 6.455169 6.092779 4.758810 4.400522 47 H 4.916979 6.925728 6.014431 4.911443 4.844896 48 H 3.563074 5.188434 4.586212 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677059624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132996848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000021 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000206 -0.000003038 -0.000001884 2 9 -0.000000387 -0.000001637 -0.000000957 3 9 0.000002224 0.000002618 0.000001222 4 8 0.000000658 0.000000769 0.000000184 5 7 -0.000002046 0.000001091 0.000000611 6 7 -0.000001982 0.000001299 0.000001396 7 7 -0.000003060 0.000002161 0.000001716 8 7 0.000000282 -0.000000872 -0.000000625 9 7 0.000000082 0.000001987 0.000001185 10 6 -0.000002721 0.000002169 0.000002160 11 6 -0.000002459 0.000001101 0.000001193 12 6 -0.000001506 -0.000000567 -0.000000070 13 6 0.000000218 -0.000000070 -0.000000202 14 6 0.000000763 -0.000001335 -0.000000903 15 6 0.000002311 -0.000001023 -0.000001034 16 6 0.000000369 -0.000001687 -0.000001142 17 6 -0.000000397 -0.000002491 -0.000001665 18 6 0.000000098 -0.000001442 -0.000000791 19 6 0.000000180 0.000001369 0.000000928 20 6 0.000000030 -0.000000670 -0.000000385 21 6 -0.000000689 -0.000001029 -0.000000682 22 6 -0.000000482 -0.000000456 -0.000000178 23 6 -0.000000102 0.000000771 0.000000472 24 6 0.000000745 0.000001097 0.000000549 25 6 0.000000758 0.000000373 0.000000157 26 6 0.000000455 0.000000199 0.000000063 27 6 0.000001294 0.000001254 0.000000516 28 6 0.000001249 0.000001602 0.000000952 29 6 0.000001206 0.000000878 0.000000259 30 6 0.000000539 -0.000000238 -0.000000246 31 6 -0.000000042 -0.000000513 -0.000000237 32 1 -0.000002943 0.000003082 0.000002493 33 1 -0.000002225 0.000000684 0.000000948 34 1 0.000000592 0.000000334 0.000000363 35 1 0.000000325 -0.000001952 -0.000001348 36 1 -0.000000648 -0.000003163 -0.000001841 37 1 -0.000001311 -0.000001858 -0.000000959 38 1 -0.000001225 -0.000000673 -0.000000228 39 1 0.000001365 0.000001910 0.000000993 40 1 0.000001318 0.000000701 0.000000190 41 1 0.000001434 0.000001856 0.000000908 42 1 0.000001349 0.000001146 0.000000510 43 1 0.000000130 -0.000000811 -0.000000546 44 1 -0.000001857 -0.000000997 -0.000000411 45 1 -0.000001709 -0.000000566 -0.000000032 46 1 0.000002709 -0.000000433 -0.000000769 47 1 0.000002714 -0.000001967 -0.000001738 48 1 0.000002601 -0.000000964 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001348 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 0.000000056 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= -1.18D-11 DEPred=-1.21D-11 R= 9.74D-01 Trust test= 9.74D-01 RLast= 8.50D-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 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00239 0.00298 0.00338 0.00474 0.00692 Eigenvalues --- 0.00877 0.00971 0.01508 0.01612 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02314 0.02457 Eigenvalues --- 0.02493 0.02606 0.03178 0.03430 0.04681 Eigenvalues --- 0.04834 0.04905 0.05273 0.05518 0.05557 Eigenvalues --- 0.05637 0.06063 0.06325 0.06721 0.07265 Eigenvalues --- 0.07355 0.08480 0.08497 0.09364 0.12738 Eigenvalues --- 0.15117 0.15716 0.15810 0.15923 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16041 0.16111 0.16162 0.17037 0.18549 Eigenvalues --- 0.19295 0.20747 0.21359 0.22014 0.22176 Eigenvalues --- 0.22718 0.22972 0.23437 0.23740 0.23982 Eigenvalues --- 0.24419 0.24740 0.24936 0.24977 0.25068 Eigenvalues --- 0.25216 0.25541 0.25822 0.25997 0.27679 Eigenvalues --- 0.27933 0.29191 0.29752 0.30253 0.30610 Eigenvalues --- 0.31916 0.33659 0.34393 0.34456 0.34581 Eigenvalues --- 0.34605 0.34840 0.34894 0.34979 0.35302 Eigenvalues --- 0.35364 0.35390 0.35422 0.35431 0.35464 Eigenvalues --- 0.35666 0.35918 0.36049 0.36707 0.37130 Eigenvalues --- 0.41092 0.41480 0.42201 0.42306 0.42914 Eigenvalues --- 0.43191 0.43779 0.45381 0.46337 0.46580 Eigenvalues --- 0.46805 0.46989 0.47277 0.47415 0.47764 Eigenvalues --- 0.48207 0.48266 0.49512 0.51589 0.52292 Eigenvalues --- 0.53210 0.54210 0.54912 0.56225 0.59538 Eigenvalues --- 0.63897 0.67553 1.26000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.43723365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39145818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 0.00000 0.00000 -0.01005 D11 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.464032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463638 9.476476 0.054194 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095572 6 7 0 2.108607 10.875454 5.924743 7 7 0 2.701052 12.489808 4.454100 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264351 11.912642 10 6 0 3.051115 11.699783 5.501920 11 6 0 1.454268 12.114829 4.224519 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387658 8.321987 4.372563 15 6 0 -1.376607 7.099724 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016109 4.736561 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089848 6.417359 10.052413 22 6 0 0.857282 5.852929 10.892013 23 6 0 2.034550 5.316109 10.349397 24 6 0 2.251878 5.351113 8.964618 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394068 10.599763 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735887 5.972621 33 1 0 0.793107 12.501570 3.462199 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125365 36 1 0 -2.739549 7.104384 8.979591 37 1 0 -0.985676 6.851922 10.484634 38 1 0 0.697502 5.832503 11.965097 39 1 0 3.163856 4.934735 8.549107 40 1 0 1.454589 5.937101 7.061522 41 1 0 1.972571 8.706203 2.480962 42 1 0 0.543263 10.955759 -0.885248 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974896 11.057106 4.874057 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498331 6.482900 3.651045 47 1 0 -2.273692 6.494700 3.601346 48 1 0 -1.346458 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414207 3.858131 5.491405 2.827826 0.000000 6 N 5.917874 5.159313 6.045372 3.047655 1.349146 7 N 7.604106 5.268627 5.338137 4.416498 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344855 12.619547 13.023641 8.918791 10.073982 10 C 7.198374 5.800423 5.913200 3.990472 2.080810 11 C 6.559019 3.966084 5.036998 3.753282 1.344743 12 C 4.052469 3.005789 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940307 5.874666 18 C 2.541743 6.310378 8.754562 4.026056 5.293265 19 C 8.184122 11.505261 12.134597 7.885956 9.077230 20 C 3.979970 7.583784 9.424359 4.683585 5.987956 21 C 4.700469 8.667722 10.763033 5.996164 6.959749 22 C 6.075080 9.888215 11.539878 6.874580 7.862194 23 C 6.759610 10.151809 11.112334 6.676526 7.915705 24 C 6.290313 9.249870 9.821360 5.529444 7.076591 25 C 4.973014 7.936103 8.907138 4.400267 6.065416 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993139 6.874628 6.524451 4.708024 3.122810 33 H 6.729286 3.345977 4.853490 4.245971 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600127 6.001663 6.793050 37 H 4.426903 8.677649 11.295138 6.499867 7.202827 38 H 6.776671 10.749576 12.580437 7.893364 8.701761 39 H 7.115665 9.692850 9.658223 5.725040 7.416859 40 H 4.911200 7.321501 7.915050 3.567335 5.592948 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108778 2.313045 6.128049 3.364909 2.072401 45 H 3.472706 3.844658 6.735635 2.717751 2.046475 46 H 4.221848 4.646619 5.538239 2.604044 5.144142 47 H 3.518550 4.379327 6.626883 3.933247 5.938435 48 H 4.646062 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159250 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238786 2.086609 12 C 2.430482 3.595002 3.343613 9.958942 3.466749 13 C 3.268458 4.342349 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710356 6.397647 1.304286 8.879957 5.967916 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151998 10.289269 6.471223 1.163349 9.004574 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461074 8.718077 3.724408 4.831536 7.647002 22 C 7.173935 9.428381 4.867728 3.509041 8.249346 23 C 7.105587 9.309173 5.075066 2.592284 8.079773 24 C 6.307116 8.456210 4.238823 3.509310 7.275621 25 C 5.490992 7.664838 2.858262 4.832212 6.593763 26 C 3.957316 4.230378 4.394375 11.253222 4.541354 27 C 4.286090 4.257658 5.157090 11.402459 4.592486 28 C 5.350238 4.781226 6.512012 12.711427 5.402527 29 C 6.050886 5.254152 7.185998 13.809727 6.094641 30 C 5.823032 5.227650 6.663083 13.695347 6.055399 31 C 4.846140 4.735502 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334499 9.547330 1.081666 33 H 3.230931 2.150410 6.103762 12.181692 3.146733 34 H 3.242910 4.991487 1.871943 8.084206 4.357463 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859860 8.892862 3.349003 7.722091 8.169680 37 H 6.823196 9.041298 4.065997 5.637484 8.038960 38 H 7.994276 10.234696 5.828121 3.490079 9.040859 39 H 6.579740 8.605951 4.881072 3.490956 7.420507 40 H 5.109534 7.161724 2.511448 5.648274 6.179787 41 H 4.072319 4.328928 4.902364 10.586841 4.387592 42 H 6.988042 5.959698 8.262316 14.807606 6.902087 43 H 6.628144 5.917581 7.425746 14.614082 6.839495 44 H 3.262657 3.967568 4.052658 10.891571 4.125047 45 H 2.527291 4.201077 2.745480 9.134494 3.762569 46 H 5.591096 6.853020 2.959147 9.580229 6.575726 47 H 6.617682 7.836873 3.472864 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270972 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280585 8.883287 8.850661 8.888979 9.228016 20 C 7.320900 5.299318 5.225561 4.916103 5.463685 21 C 8.295168 6.323277 6.462107 6.129651 6.763748 22 C 9.166420 7.399295 7.522801 7.323881 7.871964 23 C 9.169158 7.597751 7.555083 7.514610 7.902885 24 C 8.297745 6.772575 6.532898 6.569573 6.831093 25 C 7.331487 5.582446 5.284263 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801397 5.821325 34 H 4.364520 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697664 37 H 8.534668 6.468515 6.753655 6.299214 7.052494 38 H 9.997843 8.253956 8.482717 8.257845 8.857758 39 H 8.554444 7.242217 6.880403 7.045089 7.164562 40 H 6.798009 5.117192 4.578752 4.582200 4.735994 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189490 6.109523 43 H 4.864062 5.049450 4.694523 5.099556 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933822 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926629 7.031022 8.800492 7.105356 33 H 5.676882 7.564080 7.156315 11.192966 8.008634 34 H 2.412663 4.131635 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236284 9.646877 6.839746 42 H 7.644924 10.048574 9.603941 13.824431 10.567569 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359328 5.080108 4.953211 9.799768 6.063427 45 H 2.559074 3.872504 3.486170 8.044686 4.415594 46 H 2.756284 4.797772 4.168814 8.517942 5.050221 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849429 6.649567 27 C 8.626983 9.520590 9.268619 8.057428 6.989171 28 C 10.013281 10.904894 10.627497 9.395520 8.354358 29 C 10.780199 11.772949 11.622260 10.444066 9.319512 30 C 10.267453 11.363564 11.376867 10.291348 9.073674 31 C 8.911885 10.034645 10.110763 9.076605 7.823992 32 H 7.864977 8.296974 8.020531 7.270416 6.782713 33 H 9.012667 9.970491 10.030231 9.139675 8.091019 34 H 5.029852 5.920564 5.767981 4.661208 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567897 7.305645 6.341112 42 H 11.858766 12.839056 12.658864 11.460859 10.359860 43 H 11.003295 12.152285 12.248396 11.207929 9.956685 44 H 7.008990 8.164320 8.484996 7.726779 6.498043 45 H 5.334337 6.431879 6.740048 6.042489 4.861838 46 H 6.414723 7.393657 7.255674 6.089224 4.861900 47 H 6.811126 7.960446 8.092356 7.110082 5.798262 48 H 7.818085 8.910453 8.888917 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187784 6.973123 7.047625 33 H 3.029315 3.508547 3.876008 3.858796 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272357 9.073400 10.446782 11.099620 10.461915 38 H 9.975273 10.539630 11.924922 12.764255 12.310574 39 H 8.075306 8.096908 9.379073 10.520102 10.510213 40 H 5.840335 6.067449 7.410481 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330040 3.685504 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936089 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731705 8.488279 5.171522 5.219350 37 H 9.082460 8.325352 9.186794 5.558732 6.815426 38 H 10.966866 9.045853 10.806705 6.942823 8.936761 39 H 9.374328 7.323548 9.420938 4.961557 8.060679 40 H 7.073802 6.435463 7.515647 2.703090 5.604246 41 H 3.371247 5.057703 4.093748 3.176216 4.531420 42 H 3.392062 7.730250 4.620849 6.934220 6.071495 43 H 2.137771 7.852085 3.940472 6.552809 4.572805 44 H 2.797305 5.163313 2.684335 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552806 3.055605 46 H 4.260121 7.310130 6.158560 2.615637 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621517 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732030 9.991635 7.243309 5.377525 42 H 11.087154 12.184144 13.834844 11.494664 9.442913 43 H 9.714900 11.114553 13.068590 11.478568 9.188271 44 H 5.966022 7.011581 8.965280 8.253405 6.074690 45 H 4.771266 5.428260 7.243931 6.627381 4.575198 46 H 5.814009 6.860877 8.424755 6.308680 3.967764 47 H 5.432703 7.011866 8.900497 7.515369 5.117013 48 H 6.732084 8.111646 9.907445 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678040695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133977638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000247 -0.000003004 -0.000001837 2 9 -0.000000527 -0.000001572 -0.000000926 3 9 0.000002131 0.000002620 0.000001291 4 8 0.000000687 0.000000726 0.000000407 5 7 -0.000002164 0.000000571 0.000000940 6 7 -0.000002304 0.000001507 0.000001298 7 7 -0.000002627 0.000002148 0.000001990 8 7 0.000000419 -0.000000840 -0.000000739 9 7 0.000000118 0.000001965 0.000001227 10 6 -0.000002722 0.000002389 0.000001822 11 6 -0.000002361 0.000001062 0.000001153 12 6 -0.000001363 -0.000000293 0.000000022 13 6 -0.000000013 -0.000000174 -0.000000113 14 6 0.000000815 -0.000001217 -0.000000990 15 6 0.000002245 -0.000001184 -0.000001168 16 6 0.000000436 -0.000001710 -0.000001068 17 6 -0.000000363 -0.000002559 -0.000001556 18 6 0.000000003 -0.000001403 -0.000000838 19 6 0.000000110 0.000001407 0.000000884 20 6 0.000000024 -0.000000665 -0.000000501 21 6 -0.000000708 -0.000001092 -0.000000510 22 6 -0.000000766 -0.000000349 -0.000000115 23 6 0.000000171 0.000000644 0.000000415 24 6 0.000000804 0.000001098 0.000000553 25 6 0.000000767 0.000000451 0.000000109 26 6 0.000000545 0.000000143 0.000000006 27 6 0.000001148 0.000001241 0.000000637 28 6 0.000001442 0.000001615 0.000000711 29 6 0.000001137 0.000000850 0.000000354 30 6 0.000000425 -0.000000220 -0.000000174 31 6 0.000000188 -0.000000519 -0.000000441 32 1 -0.000003037 0.000003044 0.000002479 33 1 -0.000002331 0.000000735 0.000000802 34 1 0.000000558 0.000000484 0.000000153 35 1 0.000000364 -0.000001986 -0.000001314 36 1 -0.000000729 -0.000003127 -0.000001896 37 1 -0.000001284 -0.000001915 -0.000000960 38 1 -0.000001240 -0.000000695 -0.000000202 39 1 0.000001385 0.000001938 0.000000973 40 1 0.000001346 0.000000700 0.000000226 41 1 0.000001462 0.000001842 0.000000918 42 1 0.000001367 0.000001146 0.000000482 43 1 0.000000159 -0.000000814 -0.000000544 44 1 -0.000001833 -0.000001024 -0.000000280 45 1 -0.000001696 -0.000000657 -0.000000127 46 1 0.000002723 -0.000000429 -0.000000755 47 1 0.000002738 -0.000001921 -0.000001717 48 1 0.000002597 -0.000000964 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000031 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= 2.41D-11 DEPred=-1.46D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 8.26D-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 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00227 0.00285 0.00323 0.00450 0.00755 Eigenvalues --- 0.00869 0.00970 0.01511 0.01609 0.01657 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02235 Eigenvalues --- 0.02238 0.02242 0.02291 0.02313 0.02459 Eigenvalues --- 0.02492 0.02589 0.03178 0.03429 0.04678 Eigenvalues --- 0.04833 0.04898 0.05276 0.05527 0.05567 Eigenvalues --- 0.05637 0.06067 0.06302 0.06744 0.07314 Eigenvalues --- 0.07364 0.08471 0.08502 0.09371 0.12757 Eigenvalues --- 0.15288 0.15722 0.15822 0.15933 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16046 0.16106 0.16184 0.17117 0.18569 Eigenvalues --- 0.19334 0.20770 0.21390 0.22016 0.22157 Eigenvalues --- 0.22677 0.22972 0.23463 0.23720 0.23996 Eigenvalues --- 0.24414 0.24739 0.24933 0.24978 0.25068 Eigenvalues --- 0.25229 0.25537 0.25818 0.26008 0.27772 Eigenvalues --- 0.27961 0.29194 0.29757 0.30244 0.30621 Eigenvalues --- 0.31951 0.33650 0.34390 0.34456 0.34579 Eigenvalues --- 0.34604 0.34842 0.34903 0.34983 0.35301 Eigenvalues --- 0.35365 0.35390 0.35422 0.35431 0.35466 Eigenvalues --- 0.35667 0.35917 0.36069 0.36706 0.37122 Eigenvalues --- 0.41122 0.41478 0.42270 0.42315 0.42934 Eigenvalues --- 0.43171 0.43842 0.45381 0.46301 0.46606 Eigenvalues --- 0.46795 0.46975 0.47292 0.47434 0.47785 Eigenvalues --- 0.48242 0.48324 0.49507 0.51599 0.52324 Eigenvalues --- 0.53264 0.54222 0.54784 0.56198 0.59469 Eigenvalues --- 0.64066 0.67658 1.26008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.90780000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26923450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.666927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014386 10.796726 2.824221 3 9 0 2.463622 9.476460 0.054183 4 8 0 1.049203 8.394200 4.507264 5 7 0 1.083073 11.159937 5.095576 6 7 0 2.108601 10.875450 5.924764 7 7 0 2.701081 12.489779 4.454108 8 7 0 -0.529424 7.361506 6.476581 9 7 0 3.815009 4.264370 11.912645 10 6 0 3.051123 11.699765 5.501942 11 6 0 1.454296 12.114809 4.224516 12 6 0 -0.144477 10.404090 5.144575 13 6 0 -0.084112 9.167657 4.204790 14 6 0 -1.387661 8.321994 4.372563 15 6 0 -1.376616 7.099730 3.447345 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201421 7.296692 8.061919 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016116 4.736576 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089862 6.417332 10.052410 22 6 0 0.857269 5.852906 10.892009 23 6 0 2.034555 5.316120 10.349397 24 6 0 2.251897 5.351154 8.964622 25 6 0 1.295188 5.914888 8.134210 26 6 0 0.062797 9.644541 2.768812 27 6 0 1.203581 9.323560 2.033316 28 6 0 1.350474 9.800566 0.738702 29 6 0 0.394057 10.599757 0.128395 30 6 0 -0.749457 10.926332 0.851612 31 6 0 -0.894099 10.448239 2.145015 32 1 0 4.024327 11.735866 5.972656 33 1 0 0.793149 12.501546 3.462182 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242519 8.956707 4.125369 36 1 0 -2.739554 7.104372 8.979586 37 1 0 -0.985703 6.851868 10.484629 38 1 0 0.697477 5.832457 11.965092 39 1 0 3.163889 4.934802 8.549113 40 1 0 1.454618 5.937158 7.061528 41 1 0 1.972560 8.706196 2.480954 42 1 0 0.543250 10.955750 -0.885256 43 1 0 -1.529953 11.547881 0.425554 44 1 0 -0.974890 11.057117 4.874055 45 1 0 -0.276503 10.078921 6.177710 46 1 0 -0.498340 6.482906 3.651040 47 1 0 -2.273701 6.494708 3.601348 48 1 0 -1.346470 7.412728 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414214 3.858138 5.491416 2.827818 0.000000 6 N 5.917871 5.159321 6.045406 3.047660 1.349146 7 N 7.604115 5.268642 5.338148 4.416480 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351482 9 N 9.344856 12.619547 13.023642 8.918792 10.073964 10 C 7.198373 5.800435 5.913233 3.990466 2.080810 11 C 6.559032 3.966097 5.036993 3.753262 1.344743 12 C 4.052479 3.005789 5.794375 2.422952 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900304 2.441653 3.831605 15 C 3.744800 3.803001 5.648878 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250479 17 C 1.714943 6.302278 9.520392 4.940309 5.874670 18 C 2.541743 6.310382 8.754560 4.026057 5.293261 19 C 8.184123 11.505261 12.134597 7.885957 9.077213 20 C 3.979970 7.583787 9.424358 4.683586 5.987948 21 C 4.700469 8.667733 10.763043 5.996175 6.959761 22 C 6.075079 9.888224 11.539888 6.874590 7.862201 23 C 6.759611 10.151810 11.112334 6.676527 7.915691 24 C 6.290315 9.249863 9.821350 5.529434 7.076555 25 C 4.973016 7.936096 8.907126 4.400254 6.065380 26 C 5.254806 2.375982 3.627868 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602491 4.082157 1.346369 4.033695 4.571842 29 C 7.848439 3.620342 2.355929 4.946534 5.045932 30 C 6.926564 2.346919 3.614125 4.796943 4.628603 31 C 5.593918 1.355657 4.073110 3.684525 3.622365 32 H 7.993133 6.874640 6.524495 4.708021 3.122810 33 H 6.729308 3.345991 4.853461 4.245945 2.133530 34 H 4.077172 4.769230 5.746973 0.978843 3.236510 35 H 2.858949 2.265105 6.244395 3.361204 4.105494 36 H 2.451055 7.214421 10.600126 6.001666 6.793056 37 H 4.426901 8.677670 11.295156 6.499887 7.202860 38 H 6.776670 10.749590 12.580453 7.893379 8.701780 39 H 7.115667 9.692836 9.658202 5.725022 7.416806 40 H 4.911204 7.321486 7.915026 3.567307 5.592891 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887260 4.508549 2.599744 5.991394 6.008614 43 H 7.368478 2.559788 4.514127 5.766984 5.365399 44 H 4.108796 2.313044 6.128051 3.364909 2.072403 45 H 3.472713 3.844655 6.735639 2.717751 2.046474 46 H 4.221843 4.646620 5.538228 2.604046 5.144139 47 H 3.518538 4.379330 6.626874 3.933249 5.938434 48 H 4.646055 3.475219 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389503 0.000000 9 N 9.081461 11.159210 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847118 0.000000 11 C 2.203400 1.322040 5.621462 11.238759 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268464 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156348 10.327320 6.707202 16 C 4.710348 6.397641 1.304286 8.879958 5.967908 17 C 5.995935 8.001186 2.305011 7.760187 7.316403 18 C 5.206640 7.320435 1.376170 6.856126 6.510828 19 C 8.151973 10.289231 6.471224 1.163349 9.004535 20 C 5.574080 7.803846 2.454857 5.389472 6.796505 21 C 6.461077 8.718082 3.724411 4.831536 7.647001 22 C 7.173932 9.428377 4.867731 3.509041 8.249338 23 C 7.105562 9.309140 5.075067 2.592284 8.079737 24 C 6.307069 8.456150 4.238822 3.509310 7.275560 25 C 5.490945 7.664782 2.858260 4.832212 6.593705 26 C 3.957333 4.230383 4.394374 11.253223 4.541369 27 C 4.286117 4.257663 5.157088 11.402461 4.592508 28 C 5.350269 4.781239 6.512011 12.711429 5.402557 29 C 6.050914 5.254173 7.185997 13.809728 6.094672 30 C 5.823054 5.227672 6.663083 13.695347 6.055425 31 C 4.846155 4.735517 5.331358 12.482890 5.329170 32 H 2.100622 2.150663 6.334478 9.547279 1.081666 33 H 3.230931 2.150410 6.103754 12.181668 3.146732 34 H 3.242904 4.991465 1.871942 8.084207 4.357448 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859852 8.892866 3.349004 7.722094 8.169674 37 H 6.823218 9.041328 4.066003 5.637483 8.038982 38 H 7.994286 10.234708 5.828124 3.490079 9.040865 39 H 6.579676 8.605866 4.881070 3.490957 7.420423 40 H 5.109467 7.161644 2.511444 5.648274 6.179706 41 H 4.072346 4.328924 4.902361 10.586842 4.387610 42 H 6.988071 5.959722 8.262315 14.807607 6.902122 43 H 6.628163 5.917607 7.425747 14.614083 6.839521 44 H 3.262654 3.967573 4.052662 10.891570 4.125047 45 H 2.527284 4.201077 2.745476 9.134493 3.762564 46 H 5.591100 6.853009 2.959152 9.580239 6.575723 47 H 6.617683 7.836870 3.472866 10.541558 7.684960 48 H 6.028997 6.810041 4.157534 11.270981 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505734 1.501883 2.481029 17 C 7.162694 4.732635 4.781313 3.914690 4.691844 18 C 6.619399 4.331687 4.226575 3.661960 4.345280 19 C 10.280559 8.883284 8.850661 8.888982 9.228023 20 C 7.320889 5.299319 5.225562 4.916104 5.463688 21 C 8.295180 6.323295 6.462119 6.129655 6.763748 22 C 9.166425 7.399309 7.522811 7.323884 7.871966 23 C 9.169136 7.597750 7.555084 7.514612 7.902891 24 C 8.297699 6.772557 6.532889 6.569572 6.831103 25 C 7.331443 5.582427 5.284252 5.209782 5.523504 26 C 3.187093 2.502824 1.520208 2.534755 3.001396 27 C 3.557427 3.558756 2.529379 3.631769 3.688131 28 C 4.185379 4.691572 3.804258 4.784194 4.697689 29 C 4.494184 5.048799 4.347016 5.135727 5.138181 30 C 4.200652 4.366723 3.844402 4.425718 4.666266 31 C 3.552005 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526453 4.801394 5.821315 34 H 4.364500 2.663454 1.921354 2.472200 3.049020 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081061 5.685936 5.840136 4.953268 5.697658 37 H 8.534704 6.468549 6.753675 6.299221 7.052490 38 H 9.997862 8.253979 8.482731 8.257850 8.857757 39 H 8.554376 7.242187 6.880386 7.045086 7.164575 40 H 6.797942 5.117157 4.578729 4.582196 4.736009 41 H 3.863580 3.802575 2.722950 3.875163 3.838180 42 H 5.318194 6.093945 5.431337 6.189488 6.109517 43 H 4.864078 5.049452 4.694523 5.099557 5.379663 44 H 2.727922 1.090509 2.193504 2.811187 4.225848 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988321 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515926 10.419085 7.308475 28 C 6.129098 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406432 7.713092 32 H 6.758560 7.926615 7.031000 8.800443 7.105325 33 H 5.676884 7.564095 7.156316 11.192945 8.008627 34 H 2.412662 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746882 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409003 39 H 6.175214 5.882384 4.631250 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110274 6.236283 9.646878 6.839746 42 H 7.644923 10.048576 9.603941 13.824431 10.567569 43 H 6.510081 8.765703 8.639048 13.542102 9.826072 44 H 3.359336 5.080123 4.953220 9.799767 6.063432 45 H 2.559072 3.872512 3.486173 8.044685 4.415595 46 H 2.756284 4.797769 4.168816 8.517951 5.050225 47 H 2.702937 4.532670 4.420991 9.432997 5.596841 48 H 3.435156 5.726842 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967998 8.999668 8.949209 7.849420 6.649557 27 C 8.626994 9.520600 9.268619 8.057418 6.989160 28 C 10.013291 10.904904 10.627497 9.395510 8.354347 29 C 10.780210 11.772959 11.622261 10.444056 9.319502 30 C 10.267465 11.363574 11.376868 10.291340 9.073665 31 C 8.911897 10.034655 10.110765 9.076597 7.823984 32 H 7.864969 8.296958 8.020486 7.270345 6.782647 33 H 9.012684 9.970500 10.030214 9.139634 8.090981 34 H 5.029863 5.920573 5.767983 4.661200 3.470824 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174315 8.951592 8.567897 7.305634 6.341100 42 H 11.858777 12.839065 12.658864 11.460849 10.359849 43 H 11.003306 12.152294 12.248397 11.207921 9.956677 44 H 7.009011 8.164337 8.484997 7.726766 6.498029 45 H 5.334357 6.431894 6.740048 6.042472 4.861819 46 H 6.414724 7.393660 7.255683 6.089237 4.861913 47 H 6.811118 7.960441 8.092361 7.110096 5.798275 48 H 7.818086 8.910455 8.888924 7.764456 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507447 5.412415 6.187823 6.973162 7.047656 33 H 3.029299 3.508520 3.875983 3.858783 3.417017 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271819 8.289980 9.586968 10.019023 9.199555 37 H 8.272377 9.073419 10.446801 11.099640 10.461935 38 H 9.975288 10.539645 11.924937 12.764271 12.310590 39 H 8.075289 8.096889 9.379054 10.520084 10.510197 40 H 5.840314 6.067425 7.410459 8.422170 8.265159 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465112 5.683956 6.108612 5.413789 46 H 3.330036 3.685496 4.786094 5.491254 5.257747 47 H 4.009213 4.748959 5.679620 6.002480 5.433568 48 H 2.665093 3.207619 3.966947 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363940 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985345 4.936067 0.000000 35 H 2.822181 7.099968 4.713913 3.478381 0.000000 36 H 7.829337 8.731692 8.488299 5.171525 5.219349 37 H 9.082480 8.325367 9.186836 5.558749 6.815433 38 H 10.966881 9.045853 10.806729 6.942836 8.936765 39 H 9.374312 7.323452 9.420876 4.961541 8.060675 40 H 7.073784 6.435375 7.515585 2.703063 5.604242 41 H 3.371247 5.057730 4.093715 3.176215 4.531418 42 H 3.392061 7.730293 4.620838 6.934219 6.071494 43 H 2.137771 7.852115 3.940480 6.552809 4.572807 44 H 2.797305 5.163312 2.684348 3.641833 2.564983 45 H 4.096395 4.613529 3.793068 2.552804 3.055599 46 H 4.260118 7.310130 6.158542 2.615642 3.063795 47 H 4.433353 8.529829 6.745890 3.862469 2.517341 48 H 3.079645 7.765030 5.621506 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732049 9.991651 7.243289 5.377498 42 H 11.087155 12.184163 13.834860 11.494646 9.442893 43 H 9.714904 11.114574 13.068606 11.478553 9.188255 44 H 5.966038 7.011618 8.965305 8.253380 6.074662 45 H 4.771275 5.428295 7.243955 6.627353 4.575163 46 H 5.814005 6.860874 8.424756 6.308697 3.967784 47 H 5.432692 7.011851 8.900488 7.515388 5.117037 48 H 6.732079 8.111645 9.907446 8.018079 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509779 0.000000 45 H 4.539677 7.164239 6.067642 1.773169 0.000000 46 H 3.523843 6.455171 6.092779 4.758809 4.400522 47 H 4.916980 6.925729 6.014431 4.911442 4.844896 48 H 3.563075 5.188436 4.586212 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677237698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133174873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000212 -0.000003031 -0.000001890 2 9 -0.000000407 -0.000001631 -0.000000947 3 9 0.000002196 0.000002623 0.000001240 4 8 0.000000638 0.000000763 0.000000233 5 7 -0.000002010 0.000001009 0.000000653 6 7 -0.000002041 0.000001321 0.000001376 7 7 -0.000003029 0.000002171 0.000001736 8 7 0.000000324 -0.000000886 -0.000000617 9 7 0.000000094 0.000001982 0.000001197 10 6 -0.000002728 0.000002174 0.000002142 11 6 -0.000002454 0.000001118 0.000001174 12 6 -0.000001490 -0.000000515 -0.000000040 13 6 0.000000219 -0.000000092 -0.000000185 14 6 0.000000755 -0.000001335 -0.000000917 15 6 0.000002315 -0.000001047 -0.000001060 16 6 0.000000366 -0.000001660 -0.000001127 17 6 -0.000000393 -0.000002504 -0.000001634 18 6 0.000000084 -0.000001423 -0.000000836 19 6 0.000000153 0.000001379 0.000000905 20 6 0.000000029 -0.000000672 -0.000000392 21 6 -0.000000694 -0.000001032 -0.000000647 22 6 -0.000000511 -0.000000449 -0.000000167 23 6 -0.000000060 0.000000755 0.000000465 24 6 0.000000757 0.000001095 0.000000560 25 6 0.000000767 0.000000373 0.000000144 26 6 0.000000458 0.000000201 0.000000048 27 6 0.000001264 0.000001258 0.000000532 28 6 0.000001313 0.000001589 0.000000905 29 6 0.000001177 0.000000880 0.000000279 30 6 0.000000517 -0.000000233 -0.000000237 31 6 0.000000004 -0.000000523 -0.000000263 32 1 -0.000002951 0.000003076 0.000002492 33 1 -0.000002239 0.000000685 0.000000927 34 1 0.000000581 0.000000362 0.000000318 35 1 0.000000331 -0.000001958 -0.000001347 36 1 -0.000000658 -0.000003162 -0.000001847 37 1 -0.000001310 -0.000001862 -0.000000964 38 1 -0.000001228 -0.000000675 -0.000000226 39 1 0.000001365 0.000001915 0.000000991 40 1 0.000001317 0.000000704 0.000000194 41 1 0.000001438 0.000001854 0.000000907 42 1 0.000001354 0.000001147 0.000000502 43 1 0.000000137 -0.000000812 -0.000000546 44 1 -0.000001853 -0.000001004 -0.000000393 45 1 -0.000001709 -0.000000576 -0.000000046 46 1 0.000002708 -0.000000433 -0.000000768 47 1 0.000002716 -0.000001957 -0.000001734 48 1 0.000002600 -0.000000962 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= -7.73D-12 DEPred=-8.67D-12 R= 8.92D-01 Trust test= 8.92D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00336 0.00473 0.00694 Eigenvalues --- 0.00876 0.00971 0.01510 0.01613 0.01656 Eigenvalues --- 0.01814 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02315 0.02457 Eigenvalues --- 0.02492 0.02607 0.03178 0.03433 0.04681 Eigenvalues --- 0.04834 0.04904 0.05273 0.05519 0.05560 Eigenvalues --- 0.05637 0.06062 0.06324 0.06724 0.07269 Eigenvalues --- 0.07357 0.08484 0.08494 0.09366 0.12743 Eigenvalues --- 0.15161 0.15716 0.15812 0.15924 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16042 0.16109 0.16168 0.17051 0.18554 Eigenvalues --- 0.19296 0.20751 0.21367 0.22014 0.22178 Eigenvalues --- 0.22718 0.22973 0.23441 0.23748 0.23983 Eigenvalues --- 0.24422 0.24741 0.24938 0.24977 0.25071 Eigenvalues --- 0.25219 0.25543 0.25821 0.25998 0.27703 Eigenvalues --- 0.27935 0.29190 0.29754 0.30248 0.30610 Eigenvalues --- 0.31925 0.33661 0.34393 0.34457 0.34582 Eigenvalues --- 0.34605 0.34841 0.34893 0.34979 0.35302 Eigenvalues --- 0.35365 0.35390 0.35424 0.35431 0.35464 Eigenvalues --- 0.35666 0.35917 0.36058 0.36710 0.37134 Eigenvalues --- 0.41074 0.41479 0.42219 0.42306 0.42920 Eigenvalues --- 0.43169 0.43786 0.45381 0.46351 0.46592 Eigenvalues --- 0.46806 0.46997 0.47280 0.47422 0.47773 Eigenvalues --- 0.48230 0.48267 0.49521 0.51592 0.52303 Eigenvalues --- 0.53248 0.54220 0.54926 0.56225 0.59543 Eigenvalues --- 0.63904 0.67555 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.87199984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39294736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 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3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-9.758961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463638 9.476476 0.054194 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095572 6 7 0 2.108607 10.875454 5.924743 7 7 0 2.701053 12.489807 4.454099 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264351 11.912642 10 6 0 3.051115 11.699783 5.501920 11 6 0 1.454268 12.114829 4.224518 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376607 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736561 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089849 6.417358 10.052413 22 6 0 0.857281 5.852927 10.892012 23 6 0 2.034550 5.316109 10.349397 24 6 0 2.251878 5.351115 8.964618 25 6 0 1.295171 5.914853 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350485 9.800575 0.738709 29 6 0 0.394067 10.599763 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735887 5.972621 33 1 0 0.793108 12.501570 3.462198 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125365 36 1 0 -2.739549 7.104385 8.979591 37 1 0 -0.985677 6.851919 10.484634 38 1 0 0.697500 5.832500 11.965097 39 1 0 3.163857 4.934738 8.549107 40 1 0 1.454590 5.937103 7.061523 41 1 0 1.972570 8.706203 2.480961 42 1 0 0.543262 10.955758 -0.885248 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974896 11.057107 4.874057 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498331 6.482901 3.651045 47 1 0 -2.273692 6.494701 3.601346 48 1 0 -1.346458 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414207 3.858131 5.491405 2.827826 0.000000 6 N 5.917874 5.159313 6.045373 3.047656 1.349146 7 N 7.604106 5.268627 5.338137 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351492 9 N 9.344855 12.619547 13.023641 8.918791 10.073982 10 C 7.198373 5.800423 5.913201 3.990472 2.080810 11 C 6.559019 3.966084 5.036997 3.753282 1.344743 12 C 4.052469 3.005789 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940307 5.874667 18 C 2.541743 6.310378 8.754562 4.026056 5.293265 19 C 8.184122 11.505261 12.134597 7.885956 9.077230 20 C 3.979970 7.583785 9.424359 4.683585 5.987957 21 C 4.700469 8.667722 10.763034 5.996164 6.959750 22 C 6.075080 9.888215 11.539879 6.874581 7.862196 23 C 6.759610 10.151809 11.112334 6.676527 7.915706 24 C 6.290314 9.249869 9.821360 5.529444 7.076590 25 C 4.973014 7.936103 8.907137 4.400266 6.065415 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993138 6.874628 6.524452 4.708024 3.122810 33 H 6.729287 3.345977 4.853489 4.245970 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600127 6.001663 6.793050 37 H 4.426903 8.677651 11.295139 6.499868 7.202830 38 H 6.776671 10.749577 12.580438 7.893365 8.701763 39 H 7.115665 9.692849 9.658221 5.725039 7.416858 40 H 4.911200 7.321500 7.915048 3.567333 5.592946 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108778 2.313045 6.128050 3.364909 2.072401 45 H 3.472706 3.844658 6.735635 2.717751 2.046475 46 H 4.221849 4.646619 5.538239 2.604044 5.144142 47 H 3.518550 4.379327 6.626882 3.933247 5.938435 48 H 4.646062 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159250 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238786 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466748 13 C 3.268458 4.342348 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151998 10.289269 6.471223 1.163349 9.004574 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461075 8.718079 3.724408 4.831536 7.647004 22 C 7.173936 9.428383 4.867729 3.509041 8.249347 23 C 7.105587 9.309173 5.075066 2.592284 8.079773 24 C 6.307115 8.456209 4.238823 3.509310 7.275620 25 C 5.490990 7.664837 2.858262 4.832212 6.593761 26 C 3.957316 4.230378 4.394375 11.253222 4.541355 27 C 4.286091 4.257658 5.157090 11.402460 4.592487 28 C 5.350239 4.781226 6.512012 12.711427 5.402528 29 C 6.050887 5.254152 7.185998 13.809727 6.094641 30 C 5.823033 5.227651 6.663083 13.695347 6.055400 31 C 4.846140 4.735502 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334499 9.547331 1.081666 33 H 3.230931 2.150410 6.103762 12.181692 3.146733 34 H 3.242910 4.991486 1.871943 8.084206 4.357463 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859859 8.892862 3.349003 7.722092 8.169680 37 H 6.823198 9.041300 4.065998 5.637484 8.038963 38 H 7.994278 10.234698 5.828121 3.490079 9.040861 39 H 6.579738 8.605948 4.881072 3.490956 7.420505 40 H 5.109532 7.161721 2.511448 5.648274 6.179784 41 H 4.072320 4.328928 4.902364 10.586841 4.387592 42 H 6.988042 5.959698 8.262317 14.807607 6.902088 43 H 6.628144 5.917582 7.425746 14.614082 6.839495 44 H 3.262657 3.967568 4.052659 10.891571 4.125047 45 H 2.527291 4.201077 2.745480 9.134494 3.762568 46 H 5.591096 6.853020 2.959147 9.580229 6.575726 47 H 6.617682 7.836873 3.472864 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270972 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280585 8.883287 8.850661 8.888980 9.228016 20 C 7.320901 5.299318 5.225561 4.916103 5.463685 21 C 8.295170 6.323278 6.462108 6.129651 6.763748 22 C 9.166422 7.399296 7.522802 7.323881 7.871964 23 C 9.169158 7.597752 7.555083 7.514610 7.902885 24 C 8.297744 6.772574 6.532897 6.569573 6.831094 25 C 7.331486 5.582445 5.284262 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821325 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697664 37 H 8.534671 6.468518 6.753656 6.299215 7.052493 38 H 9.997845 8.253958 8.482718 8.257845 8.857757 39 H 8.554441 7.242215 6.880402 7.045089 7.164562 40 H 6.798006 5.117190 4.578750 4.582199 4.735994 41 H 3.863594 3.802572 2.722949 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189490 6.109523 43 H 4.864063 5.049450 4.694523 5.099556 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515566 7.875228 11.751144 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641658 9.044853 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926629 7.031021 8.800492 7.105356 33 H 5.676882 7.564081 7.156315 11.192966 8.008634 34 H 2.412663 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236284 9.646878 6.839746 42 H 7.644924 10.048574 9.603941 13.824431 10.567569 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359328 5.080108 4.953212 9.799768 6.063427 45 H 2.559074 3.872505 3.486170 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517942 5.050221 47 H 2.702939 4.532678 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649566 27 C 8.626984 9.520591 9.268619 8.057427 6.989171 28 C 10.013281 10.904895 10.627497 9.395519 8.354357 29 C 10.780200 11.772950 11.622260 10.444065 9.319512 30 C 10.267454 11.363564 11.376868 10.291348 9.073673 31 C 8.911886 10.034646 10.110764 9.076605 7.823992 32 H 7.864979 8.296975 8.020531 7.270415 6.782711 33 H 9.012668 9.970492 10.030231 9.139674 8.091018 34 H 5.029853 5.920564 5.767982 4.661208 3.470835 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174306 8.951583 8.567897 7.305644 6.341112 42 H 11.858767 12.839056 12.658864 11.460858 10.359859 43 H 11.003295 12.152285 12.248396 11.207929 9.956685 44 H 7.008991 8.164322 8.484997 7.726779 6.498043 45 H 5.334339 6.431880 6.740049 6.042488 4.861837 46 H 6.414723 7.393657 7.255674 6.089225 4.861901 47 H 6.811125 7.960445 8.092356 7.110082 5.798262 48 H 7.818085 8.910452 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412387 6.187785 6.973124 7.047626 33 H 3.029315 3.508546 3.876007 3.858796 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272358 9.073401 10.446783 11.099621 10.461917 38 H 9.975274 10.539631 11.924923 12.764256 12.310575 39 H 8.075305 8.096907 9.379072 10.520101 10.510212 40 H 5.840334 6.067448 7.410480 8.422189 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822180 7.099967 4.713906 3.478381 0.000000 36 H 7.829332 8.731705 8.488280 5.171523 5.219350 37 H 9.082461 8.325355 9.186797 5.558733 6.815427 38 H 10.966867 9.045856 10.806707 6.942824 8.936761 39 H 9.374327 7.323545 9.420936 4.961556 8.060678 40 H 7.073801 6.435459 7.515645 2.703089 5.604246 41 H 3.371247 5.057704 4.093747 3.176216 4.531420 42 H 3.392062 7.730251 4.620849 6.934220 6.071495 43 H 2.137771 7.852085 3.940472 6.552809 4.572805 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552806 3.055605 46 H 4.260120 7.310130 6.158559 2.615638 3.063795 47 H 4.433352 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732032 9.991636 7.243308 5.377523 42 H 11.087154 12.184145 13.834845 11.494663 9.442912 43 H 9.714900 11.114555 13.068591 11.478567 9.188270 44 H 5.966022 7.011583 8.965281 8.253404 6.074689 45 H 4.771266 5.428262 7.243933 6.627379 4.575196 46 H 5.814009 6.860876 8.424755 6.308680 3.967765 47 H 5.432703 7.011865 8.900496 7.515369 5.117014 48 H 6.732084 8.111646 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677878611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133815560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000251 -0.000003002 -0.000001865 2 9 -0.000000510 -0.000001575 -0.000000936 3 9 0.000002129 0.000002619 0.000001288 4 8 0.000000665 0.000000740 0.000000402 5 7 -0.000002079 0.000000650 0.000000870 6 7 -0.000002306 0.000001514 0.000001301 7 7 -0.000002725 0.000002208 0.000001861 8 7 0.000000400 -0.000000837 -0.000000715 9 7 0.000000171 0.000001936 0.000001272 10 6 -0.000002739 0.000002270 0.000001951 11 6 -0.000002387 0.000001044 0.000001174 12 6 -0.000001368 -0.000000305 0.000000028 13 6 0.000000012 -0.000000161 -0.000000125 14 6 0.000000795 -0.000001235 -0.000000981 15 6 0.000002262 -0.000001181 -0.000001165 16 6 0.000000443 -0.000001698 -0.000001065 17 6 -0.000000357 -0.000002562 -0.000001549 18 6 0.000000020 -0.000001396 -0.000000880 19 6 -0.000000136 0.000001548 0.000000666 20 6 0.000000018 -0.000000664 -0.000000508 21 6 -0.000000680 -0.000001110 -0.000000454 22 6 -0.000000597 -0.000000431 -0.000000170 23 6 0.000000222 0.000000618 0.000000483 24 6 0.000000784 0.000001095 0.000000719 25 6 0.000000822 0.000000416 0.000000126 26 6 0.000000543 0.000000150 0.000000009 27 6 0.000001137 0.000001246 0.000000643 28 6 0.000001454 0.000001603 0.000000719 29 6 0.000001132 0.000000855 0.000000345 30 6 0.000000421 -0.000000216 -0.000000177 31 6 0.000000182 -0.000000527 -0.000000407 32 1 -0.000003003 0.000003058 0.000002486 33 1 -0.000002297 0.000000715 0.000000829 34 1 0.000000560 0.000000479 0.000000157 35 1 0.000000365 -0.000001990 -0.000001314 36 1 -0.000000732 -0.000003136 -0.000001880 37 1 -0.000001313 -0.000001910 -0.000000964 38 1 -0.000001260 -0.000000693 -0.000000241 39 1 0.000001359 0.000001965 0.000000966 40 1 0.000001341 0.000000716 0.000000211 41 1 0.000001461 0.000001842 0.000000914 42 1 0.000001367 0.000001145 0.000000480 43 1 0.000000160 -0.000000812 -0.000000546 44 1 -0.000001830 -0.000001027 -0.000000283 45 1 -0.000001699 -0.000000652 -0.000000125 46 1 0.000002714 -0.000000427 -0.000000759 47 1 0.000002733 -0.000001924 -0.000001717 48 1 0.000002596 -0.000000963 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001347 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 0.000000040 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= 2.91D-11 DEPred=-9.76D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00279 0.00319 0.00439 0.00791 Eigenvalues --- 0.00869 0.00971 0.01509 0.01612 0.01656 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02292 0.02315 0.02460 Eigenvalues --- 0.02492 0.02583 0.03178 0.03431 0.04678 Eigenvalues --- 0.04835 0.04899 0.05278 0.05533 0.05572 Eigenvalues --- 0.05638 0.06072 0.06298 0.06747 0.07336 Eigenvalues --- 0.07384 0.08475 0.08508 0.09373 0.12762 Eigenvalues --- 0.15304 0.15745 0.15824 0.15932 0.15988 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16021 Eigenvalues --- 0.16047 0.16105 0.16190 0.17119 0.18575 Eigenvalues --- 0.19380 0.20718 0.21430 0.22018 0.22143 Eigenvalues --- 0.22661 0.22975 0.23466 0.23734 0.23999 Eigenvalues --- 0.24408 0.24737 0.24935 0.24978 0.25070 Eigenvalues --- 0.25223 0.25542 0.25820 0.26001 0.27799 Eigenvalues --- 0.27985 0.29197 0.29765 0.30253 0.30630 Eigenvalues --- 0.31971 0.33660 0.34396 0.34456 0.34585 Eigenvalues --- 0.34602 0.34844 0.34899 0.34986 0.35304 Eigenvalues --- 0.35365 0.35391 0.35428 0.35436 0.35466 Eigenvalues --- 0.35667 0.35917 0.36070 0.36712 0.37138 Eigenvalues --- 0.40866 0.41473 0.42296 0.42347 0.42899 Eigenvalues --- 0.43182 0.43841 0.45380 0.46464 0.46654 Eigenvalues --- 0.46808 0.47075 0.47290 0.47470 0.47778 Eigenvalues --- 0.48248 0.48343 0.49528 0.51678 0.52375 Eigenvalues --- 0.53302 0.54240 0.54881 0.56219 0.59568 Eigenvalues --- 0.64069 0.67611 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.59255883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16658608D-03 Skip linear search -- no minimum in search direction. 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 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00002 -0.00002 -1.55462 D15 2.58914 -0.00000 0.00000 -0.00003 -0.00003 2.58911 D16 0.54024 -0.00000 0.00000 -0.00003 -0.00003 0.54021 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00003 -0.00003 -0.65994 D19 -2.70881 -0.00000 0.00000 -0.00003 -0.00003 -2.70884 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.769465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984240 6.706258 2 9 0 -2.014385 10.796733 2.824223 3 9 0 2.463611 9.476450 0.054174 4 8 0 1.049203 8.394203 4.507263 5 7 0 1.083078 11.159934 5.095577 6 7 0 2.108599 10.875450 5.924775 7 7 0 2.701095 12.489767 4.454112 8 7 0 -0.529423 7.361510 6.476581 9 7 0 3.815010 4.264376 11.912647 10 6 0 3.051127 11.699758 5.501954 11 6 0 1.454311 12.114799 4.224512 12 6 0 -0.144475 10.404093 5.144575 13 6 0 -0.084112 9.167659 4.204789 14 6 0 -1.387662 8.321997 4.372564 15 6 0 -1.376619 7.099734 3.447345 16 6 0 -1.519676 7.874215 5.800050 17 6 0 -2.201423 7.296688 8.061918 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016117 4.736582 11.211097 20 6 0 0.111776 6.450669 8.664173 21 6 0 -0.089870 6.417317 10.052408 22 6 0 0.857262 5.852892 10.892008 23 6 0 2.034557 5.316124 10.349398 24 6 0 2.251908 5.351175 8.964625 25 6 0 1.295197 5.914907 8.134213 26 6 0 0.062795 9.644543 2.768810 27 6 0 1.203575 9.323556 2.033311 28 6 0 1.350466 9.800560 0.738696 29 6 0 0.394050 10.599753 0.128391 30 6 0 -0.749461 10.926333 0.851611 31 6 0 -0.894101 10.448242 2.145015 32 1 0 4.024327 11.735860 5.972675 33 1 0 0.793171 12.501533 3.462171 34 1 0 0.850099 7.942049 5.352277 35 1 0 -2.242519 8.956711 4.125370 36 1 0 -2.739556 7.104365 8.979582 37 1 0 -0.985719 6.851838 10.484627 38 1 0 0.697462 5.832430 11.965089 39 1 0 3.163906 4.934837 8.549117 40 1 0 1.454635 5.937189 7.061532 41 1 0 1.972554 8.706191 2.480948 42 1 0 0.543241 10.955744 -0.885261 43 1 0 -1.529956 11.547883 0.425554 44 1 0 -0.974885 11.057122 4.874055 45 1 0 -0.276502 10.078923 6.177709 46 1 0 -0.498342 6.482909 3.651039 47 1 0 -2.273704 6.494712 3.601350 48 1 0 -1.346475 7.412731 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414219 3.858140 5.491424 2.827814 0.000000 6 N 5.917870 5.159323 6.045427 3.047663 1.349146 7 N 7.604119 5.268648 5.338158 4.416471 2.190414 8 N 2.553794 5.229301 7.394494 2.727036 4.351478 9 N 9.344855 12.619547 13.023647 8.918793 10.073957 10 C 7.198374 5.800440 5.913255 3.990465 2.080810 11 C 6.559039 3.966101 5.036993 3.753252 1.344743 12 C 4.052485 3.005788 5.794378 2.422951 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985709 5.900301 2.441653 3.831604 15 C 3.744796 3.803003 5.648872 2.946809 5.025137 16 C 1.735294 4.200166 7.172784 2.922469 4.250478 17 C 1.714943 6.302280 9.520392 4.940311 5.874674 18 C 2.541743 6.310383 8.754560 4.026059 5.293260 19 C 8.184123 11.505261 12.134601 7.885958 9.077207 20 C 3.979970 7.583788 9.424359 4.683587 5.987945 21 C 4.700468 8.667739 10.763050 5.996182 6.959770 22 C 6.075079 9.888229 11.539895 6.874596 7.862207 23 C 6.759611 10.151811 11.112337 6.676529 7.915685 24 C 6.290316 9.249859 9.821346 5.529430 7.076538 25 C 4.973018 7.936092 8.907121 4.400249 6.065362 26 C 5.254807 2.375982 3.627867 2.357661 2.958248 27 C 6.423555 3.626439 2.351181 2.647256 3.572713 28 C 7.602490 4.082158 1.346369 4.033696 4.571850 29 C 7.848439 3.620342 2.355929 4.946534 5.045939 30 C 6.926564 2.346919 3.614125 4.796944 4.628609 31 C 5.593920 1.355657 4.073110 3.684525 3.622369 32 H 7.993131 6.874646 6.524525 4.708022 3.122809 33 H 6.729318 3.345996 4.853446 4.245931 2.133529 34 H 4.077173 4.769229 5.746973 0.978843 3.236504 35 H 2.858950 2.265107 6.244392 3.361204 4.105495 36 H 2.451055 7.214423 10.600125 6.001668 6.793061 37 H 4.426900 8.677680 11.295167 6.499898 7.202879 38 H 6.776669 10.749598 12.580463 7.893388 8.701793 39 H 7.115668 9.692829 9.658195 5.725013 7.416780 40 H 4.911206 7.321478 7.915015 3.567293 5.592861 41 H 6.561675 4.514852 2.593004 2.248525 3.694362 42 H 8.887259 4.508549 2.599744 5.991394 6.008622 43 H 7.368479 2.559788 4.514127 5.766984 5.365405 44 H 4.108805 2.313044 6.128053 3.364909 2.072403 45 H 3.472718 3.844653 6.735642 2.717751 2.046473 46 H 4.221840 4.646621 5.538221 2.604047 5.144137 47 H 3.518532 4.379333 6.626868 3.933249 5.938434 48 H 4.646052 3.475221 4.927542 3.337851 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428479 6.389495 0.000000 9 N 9.081451 11.159194 7.616899 0.000000 10 C 1.321597 1.358164 5.708820 9.847101 0.000000 11 C 2.203400 1.322040 5.621456 11.238748 2.086609 12 C 2.430480 3.595003 3.343611 9.958938 3.466748 13 C 3.268468 4.342343 2.936242 9.932594 4.233661 14 C 4.599274 5.839083 2.466982 10.019228 5.691014 15 C 5.704422 6.833285 3.156349 10.327323 6.707203 16 C 4.710345 6.397639 1.304286 8.879958 5.967904 17 C 5.995932 8.001188 2.305011 7.760186 7.316400 18 C 5.206634 7.320431 1.376170 6.856126 6.510821 19 C 8.151962 10.289216 6.471224 1.163349 9.004519 20 C 5.574073 7.803838 2.454857 5.389471 6.796495 21 C 6.461082 8.718088 3.724412 4.831535 7.647005 22 C 7.173935 9.428379 4.867732 3.509040 8.249338 23 C 7.105553 9.309126 5.075067 2.592283 8.079722 24 C 6.307047 8.456122 4.238822 3.509310 7.275531 25 C 5.490922 7.664756 2.858259 4.832212 6.593677 26 C 3.957343 4.230386 4.394374 11.253224 4.541378 27 C 4.286133 4.257667 5.157088 11.402463 4.592523 28 C 5.350287 4.781249 6.512010 12.711432 5.402576 29 C 6.050930 5.254186 7.185996 13.809731 6.094690 30 C 5.823066 5.227684 6.663083 13.695349 6.055440 31 C 4.846164 4.735524 5.331358 12.482891 5.329180 32 H 2.100622 2.150663 6.334469 9.547258 1.081666 33 H 3.230931 2.150410 6.103749 12.181659 3.146732 34 H 3.242903 4.991455 1.871942 8.084209 4.357443 35 H 5.084452 6.085218 3.317764 10.924895 6.118985 36 H 6.859850 8.892869 3.349004 7.722094 8.169672 37 H 6.823233 9.041347 4.066005 5.637482 8.038997 38 H 7.994295 10.234718 5.828126 3.490078 9.040873 39 H 6.579645 8.605825 4.881068 3.490958 7.420383 40 H 5.109433 7.161604 2.511442 5.648274 6.179666 41 H 4.072363 4.328925 4.902361 10.586846 4.387624 42 H 6.988089 5.959737 8.262315 14.807610 6.902142 43 H 6.628174 5.917620 7.425747 14.614084 6.839534 44 H 3.262651 3.967576 4.052663 10.891569 4.125047 45 H 2.527279 4.201076 2.745474 9.134492 3.762561 46 H 5.591103 6.853004 2.959154 9.580243 6.575723 47 H 6.617684 7.836868 3.472867 10.541560 7.684961 48 H 6.029003 6.810042 4.157535 11.270984 6.880180 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324570 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811113 3.913765 2.553549 1.532997 0.000000 16 C 5.413822 2.953152 2.505734 1.501883 2.481029 17 C 7.162699 4.732640 4.781316 3.914690 4.691841 18 C 6.619398 4.331689 4.226576 3.661960 4.345279 19 C 10.280549 8.883283 8.850662 8.888982 9.228025 20 C 7.320884 5.299320 5.225563 4.916105 5.463689 21 C 8.295189 6.323306 6.462126 6.129658 6.763747 22 C 9.166430 7.399317 7.522817 7.323887 7.871966 23 C 9.169127 7.597749 7.555085 7.514613 7.902893 24 C 8.297677 6.772549 6.532885 6.569572 6.831108 25 C 7.331421 5.582418 5.284247 5.209781 5.523508 26 C 3.187091 2.502825 1.520208 2.534754 3.001395 27 C 3.557424 3.558758 2.529379 3.631767 3.688127 28 C 4.185380 4.691574 3.804258 4.784192 4.697684 29 C 4.494188 5.048801 4.347016 5.135725 5.138177 30 C 4.200658 4.366724 3.844402 4.425718 4.666265 31 C 3.552008 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157553 6.595790 7.552561 33 H 1.080664 2.847616 3.526445 4.801392 5.821309 34 H 4.364489 2.663452 1.921354 2.472200 3.049021 35 H 4.863116 2.745083 2.170145 1.093045 2.158209 36 H 8.081068 5.685942 5.840139 4.953268 5.697655 37 H 8.534725 6.468567 6.753687 6.299225 7.052488 38 H 9.997875 8.253992 8.482740 8.257852 8.857756 39 H 8.554343 7.242172 6.880378 7.045085 7.164581 40 H 6.797907 5.117138 4.578718 4.582194 4.736016 41 H 3.863574 3.802577 2.722950 3.875160 3.838175 42 H 5.318199 6.093947 5.431337 6.189486 6.109513 43 H 4.864086 5.049453 4.694523 5.099557 5.379662 44 H 2.727926 1.090509 2.193505 2.811189 4.225850 45 H 3.309907 1.091116 2.181704 2.753183 4.188163 46 H 5.988315 4.210885 2.772384 2.166502 1.092398 47 H 6.772872 4.711519 3.507577 2.172282 1.092946 48 H 5.768975 4.233593 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032161 2.500746 3.716798 1.403201 22 C 5.971902 4.410160 3.771769 2.451249 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797188 24 C 5.532188 4.942879 3.760028 2.451199 2.424731 25 C 4.148580 3.760439 2.481918 3.717153 1.402991 26 C 3.850544 6.217402 5.715614 10.202078 6.705112 27 C 4.868779 7.214312 6.515927 10.419088 7.308476 28 C 6.129097 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977058 8.523976 12.809308 9.494954 30 C 5.864785 8.201892 7.933825 12.641659 9.044856 31 C 4.514006 6.830163 6.574582 11.406433 7.713093 32 H 6.758556 7.926609 7.030991 8.800423 7.105312 33 H 5.676884 7.564104 7.156317 11.192936 8.008625 34 H 2.412662 4.131637 3.108428 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824482 2.746879 2.727971 4.584404 2.163212 38 H 6.862383 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882385 4.631250 2.673440 3.409763 40 H 3.766952 4.026880 2.681383 4.593319 2.152995 41 H 4.889202 7.110274 6.236283 9.646881 6.839747 42 H 7.644922 10.048576 9.603941 13.824434 10.567570 43 H 6.510081 8.765705 8.639049 13.542103 9.826073 44 H 3.359340 5.080130 4.953224 9.799767 6.063434 45 H 2.559071 3.872517 3.486175 8.044684 4.415596 46 H 2.756284 4.797767 4.168816 8.517955 5.050227 47 H 2.702936 4.532665 4.420989 9.432999 5.596840 48 H 3.435155 5.726840 5.396893 10.189289 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968004 8.999674 8.949210 7.849417 6.649552 27 C 8.627001 9.520607 9.268622 8.057414 6.989155 28 C 10.013299 10.904911 10.627500 9.395506 8.354342 29 C 10.780217 11.772965 11.622263 10.444053 9.319498 30 C 10.267471 11.363579 11.376870 10.291336 9.073661 31 C 8.911903 10.034660 10.110766 9.076594 7.823979 32 H 7.864969 8.296954 8.020467 7.270312 6.782617 33 H 9.012695 9.970507 10.030206 9.139613 8.090961 34 H 5.029870 5.920579 5.767984 4.661197 3.470819 35 H 6.797955 8.064101 8.383661 7.524503 6.151328 36 H 2.940039 4.261532 5.278860 5.290427 4.290536 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395894 2.144952 1.084694 41 H 8.174323 8.951599 8.567900 7.305630 6.341095 42 H 11.858784 12.839072 12.658866 11.460846 10.359845 43 H 11.003312 12.152300 12.248398 11.207918 9.956673 44 H 7.009022 8.164345 8.484998 7.726758 6.498022 45 H 5.334368 6.431903 6.740048 6.042463 4.861808 46 H 6.414724 7.393660 7.255686 6.089244 4.861919 47 H 6.811114 7.960438 8.092362 7.110102 5.798282 48 H 7.818087 8.910456 8.888927 7.764461 6.488299 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507458 5.412434 6.187848 6.973185 7.047673 33 H 3.029288 3.508505 3.875970 3.858776 3.417015 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009111 5.062305 4.101967 36 H 7.271820 8.289981 9.586969 10.019023 9.199556 37 H 8.272388 9.073430 10.446813 11.099651 10.461946 38 H 9.975297 10.539655 11.924948 12.764280 12.310599 39 H 8.075281 8.096881 9.379047 10.520077 10.510189 40 H 5.840303 6.067414 7.410448 8.422160 8.265150 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907892 4.960292 4.030878 45 H 3.453173 4.465114 5.683958 6.108613 5.413789 46 H 3.330035 3.685491 4.786089 5.491250 5.257745 47 H 4.009212 4.748955 5.679615 6.002476 5.433567 48 H 2.665093 3.207615 3.966941 4.283545 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363952 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985340 4.936054 0.000000 35 H 2.822181 7.099970 4.713916 3.478380 0.000000 36 H 7.829338 8.731687 8.488310 5.171527 5.219349 37 H 9.082491 8.325379 9.186859 5.558759 6.815437 38 H 10.966889 9.045858 10.806744 6.942844 8.936768 39 H 9.374305 7.323407 9.420844 4.961534 8.060673 40 H 7.073775 6.435332 7.515553 2.703050 5.604240 41 H 3.371247 5.057749 4.093698 3.176216 4.531416 42 H 3.392061 7.730319 4.620832 6.934219 6.071492 43 H 2.137772 7.852131 3.940483 6.552809 4.572807 44 H 2.797306 5.163311 2.684355 3.641833 2.564986 45 H 4.096395 4.613525 3.793071 2.552803 3.055598 46 H 4.260118 7.310132 6.158531 2.615644 3.063795 47 H 4.433353 8.529830 6.745886 3.862470 2.517341 48 H 3.079645 7.765037 5.621499 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304207 4.963918 4.307886 0.000000 40 H 4.757358 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732060 9.991661 7.243280 5.377486 42 H 11.087155 12.184174 13.834870 11.494638 9.442883 43 H 9.714906 11.114584 13.068614 11.478545 9.188246 44 H 5.966046 7.011637 8.965318 8.253366 6.074647 45 H 4.771281 5.428315 7.243969 6.627338 4.575143 46 H 5.814002 6.860872 8.424755 6.308705 3.967794 47 H 5.432686 7.011842 8.900482 7.515398 5.117049 48 H 6.732075 8.111644 9.907446 8.018085 5.634641 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956904 4.509779 0.000000 45 H 4.539680 7.164240 6.067642 1.773169 0.000000 46 H 3.523837 6.455166 6.092778 4.758811 4.400522 47 H 4.916975 6.925725 6.014431 4.911445 4.844895 48 H 3.563070 5.188431 4.586211 4.420228 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676086382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132023724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000027 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000181 -0.000003071 -0.000001856 2 9 -0.000000356 -0.000001650 -0.000000976 3 9 0.000002273 0.000002615 0.000001186 4 8 0.000000672 0.000000764 0.000000079 5 7 -0.000002267 0.000001032 0.000000642 6 7 -0.000001853 0.000001361 0.000001328 7 7 -0.000002893 0.000002106 0.000001828 8 7 0.000000242 -0.000000844 -0.000000669 9 7 -0.000000001 0.000002038 0.000001105 10 6 -0.000002691 0.000002227 0.000002127 11 6 -0.000002451 0.000001080 0.000001287 12 6 -0.000001534 -0.000000681 -0.000000116 13 6 0.000000279 0.000000025 -0.000000233 14 6 0.000000743 -0.000001376 -0.000000867 15 6 0.000002332 -0.000000942 -0.000000960 16 6 0.000000381 -0.000001724 -0.000001172 17 6 -0.000000507 -0.000002441 -0.000001703 18 6 0.000000113 -0.000001463 -0.000000756 19 6 0.000000440 0.000001218 0.000001154 20 6 0.000000049 -0.000000686 -0.000000296 21 6 -0.000000765 -0.000000971 -0.000000787 22 6 -0.000000500 -0.000000451 -0.000000172 23 6 -0.000000193 0.000000811 0.000000478 24 6 0.000000747 0.000001109 0.000000422 25 6 0.000000732 0.000000376 0.000000116 26 6 0.000000415 0.000000198 0.000000103 27 6 0.000001366 0.000001251 0.000000465 28 6 0.000001150 0.000001606 0.000001063 29 6 0.000001224 0.000000889 0.000000224 30 6 0.000000596 -0.000000254 -0.000000269 31 6 -0.000000122 -0.000000487 -0.000000191 32 1 -0.000002985 0.000003094 0.000002455 33 1 -0.000002288 0.000000719 0.000000888 34 1 0.000000624 0.000000261 0.000000458 35 1 0.000000303 -0.000001935 -0.000001359 36 1 -0.000000594 -0.000003170 -0.000001842 37 1 -0.000001291 -0.000001853 -0.000000969 38 1 -0.000001218 -0.000000672 -0.000000190 39 1 0.000001382 0.000001891 0.000001001 40 1 0.000001303 0.000000707 0.000000186 41 1 0.000001431 0.000001855 0.000000909 42 1 0.000001340 0.000001146 0.000000524 43 1 0.000000121 -0.000000814 -0.000000543 44 1 -0.000001875 -0.000000970 -0.000000471 45 1 -0.000001709 -0.000000525 -0.000000004 46 1 0.000002708 -0.000000440 -0.000000774 47 1 0.000002701 -0.000001991 -0.000001749 48 1 0.000002603 -0.000000965 -0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000076 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= 1.55D-11 DEPred=-1.77D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00333 0.00467 0.00692 Eigenvalues --- 0.00878 0.00972 0.01510 0.01616 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02317 0.02456 Eigenvalues --- 0.02493 0.02614 0.03179 0.03435 0.04681 Eigenvalues --- 0.04841 0.04908 0.05273 0.05523 0.05558 Eigenvalues --- 0.05637 0.06063 0.06329 0.06713 0.07268 Eigenvalues --- 0.07361 0.08472 0.08503 0.09367 0.12738 Eigenvalues --- 0.15052 0.15722 0.15812 0.15919 0.15987 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16019 Eigenvalues --- 0.16043 0.16113 0.16161 0.17009 0.18554 Eigenvalues --- 0.19309 0.20749 0.21363 0.22014 0.22178 Eigenvalues --- 0.22716 0.22979 0.23439 0.23737 0.23986 Eigenvalues --- 0.24424 0.24741 0.24939 0.24978 0.25074 Eigenvalues --- 0.25221 0.25553 0.25822 0.25998 0.27745 Eigenvalues --- 0.27959 0.29206 0.29774 0.30266 0.30618 Eigenvalues --- 0.31949 0.33686 0.34393 0.34457 0.34583 Eigenvalues --- 0.34603 0.34844 0.34894 0.34977 0.35303 Eigenvalues --- 0.35365 0.35390 0.35422 0.35432 0.35463 Eigenvalues --- 0.35666 0.35918 0.36065 0.36725 0.37132 Eigenvalues --- 0.41029 0.41486 0.42170 0.42307 0.42916 Eigenvalues --- 0.43088 0.43775 0.45381 0.46401 0.46590 Eigenvalues --- 0.46804 0.46992 0.47274 0.47403 0.47770 Eigenvalues --- 0.48187 0.48269 0.49526 0.51636 0.52282 Eigenvalues --- 0.53278 0.54209 0.54951 0.56230 0.59540 Eigenvalues --- 0.63887 0.67579 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.56039905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38862654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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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 0.000035 0.000004 NO Predicted change in Energy=-2.872990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463639 9.476478 0.054195 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083064 11.159942 5.095572 6 7 0 2.108606 10.875453 5.924743 7 7 0 2.701052 12.489808 4.454101 8 7 0 -0.529424 7.361498 6.476579 9 7 0 3.815001 4.264352 11.912642 10 6 0 3.051115 11.699782 5.501920 11 6 0 1.454267 12.114830 4.224520 12 6 0 -0.144479 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387658 8.321987 4.372562 15 6 0 -1.376607 7.099723 3.447345 16 6 0 -1.519675 7.874207 5.800049 17 6 0 -2.201418 7.296701 8.061922 18 6 0 -0.888163 7.035728 7.764610 19 6 0 3.016110 4.736562 11.211093 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089846 6.417363 10.052414 22 6 0 0.857283 5.852932 10.892012 23 6 0 2.034551 5.316109 10.349396 24 6 0 2.251876 5.351111 8.964617 25 6 0 1.295169 5.914849 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800576 0.738710 29 6 0 0.394068 10.599764 0.128402 30 6 0 -0.749451 10.926332 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735886 5.972621 33 1 0 0.793106 12.501571 3.462200 34 1 0 0.850101 7.942039 5.352279 35 1 0 -2.242516 8.956698 4.125365 36 1 0 -2.739548 7.104384 8.979591 37 1 0 -0.985673 6.851928 10.484634 38 1 0 0.697505 5.832509 11.965097 39 1 0 3.163854 4.934731 8.549106 40 1 0 1.454586 5.937096 7.061521 41 1 0 1.972571 8.706204 2.480962 42 1 0 0.543263 10.955760 -0.885247 43 1 0 -1.529947 11.547877 0.425555 44 1 0 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6.302271 9.520393 4.940307 5.874666 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505260 12.134596 7.885955 9.077229 20 C 3.979970 7.583784 9.424359 4.683584 5.987955 21 C 4.700469 8.667721 10.763032 5.996162 6.959745 22 C 6.075080 9.888214 11.539877 6.874579 7.862191 23 C 6.759610 10.151809 11.112333 6.676526 7.915704 24 C 6.290313 9.249870 9.821361 5.529445 7.076592 25 C 4.973014 7.936104 8.907138 4.400267 6.065418 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346369 4.033695 4.571830 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622356 32 H 7.993138 6.874628 6.524449 4.708024 3.122810 33 H 6.729286 3.345977 4.853490 4.245972 2.133529 34 H 4.077171 4.769230 5.746974 0.978844 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600127 6.001663 6.793049 37 H 4.426903 8.677647 11.295135 6.499865 7.202823 38 H 6.776671 10.749575 12.580435 7.893362 8.701757 39 H 7.115664 9.692851 9.658224 5.725041 7.416862 40 H 4.911199 7.321503 7.915051 3.567337 5.592952 41 H 6.561677 4.514852 2.593004 2.248525 3.694352 42 H 8.887259 4.508549 2.599744 5.991394 6.008600 43 H 7.368474 2.559788 4.514126 5.766984 5.365387 44 H 4.108778 2.313044 6.128049 3.364909 2.072401 45 H 3.472706 3.844658 6.735635 2.717751 2.046475 46 H 4.221848 4.646620 5.538241 2.604044 5.144142 47 H 3.518551 4.379327 6.626883 3.933247 5.938435 48 H 4.646062 3.475218 4.927556 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389519 0.000000 9 N 9.081485 11.159249 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847156 0.000000 11 C 2.203400 1.322040 5.621473 11.238784 2.086609 12 C 2.430482 3.595003 3.343613 9.958941 3.466749 13 C 3.268458 4.342349 2.936242 9.932591 4.233657 14 C 4.599274 5.839087 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327312 6.707201 16 C 4.710356 6.397646 1.304286 8.879956 5.967916 17 C 5.995942 8.001184 2.305011 7.760186 7.316409 18 C 5.206652 7.320445 1.376170 6.856125 6.510843 19 C 8.151997 10.289268 6.471223 1.163349 9.004572 20 C 5.574098 7.803865 2.454857 5.389471 6.796528 21 C 6.461070 8.718074 3.724407 4.831536 7.646998 22 C 7.173931 9.428378 4.867728 3.509041 8.249342 23 C 7.105585 9.309172 5.075066 2.592284 8.079771 24 C 6.307117 8.456212 4.238823 3.509309 7.275622 25 C 5.490993 7.664840 2.858262 4.832211 6.593764 26 C 3.957315 4.230378 4.394374 11.253221 4.541354 27 C 4.286089 4.257658 5.157090 11.402458 4.592486 28 C 5.350237 4.781226 6.512012 12.711426 5.402526 29 C 6.050885 5.254152 7.185998 13.809726 6.094640 30 C 5.823032 5.227650 6.663083 13.695346 6.055399 31 C 4.846139 4.735502 5.331357 12.482888 5.329152 32 H 2.100622 2.150663 6.334498 9.547328 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146733 34 H 3.242910 4.991487 1.871942 8.084205 4.357463 35 H 5.084452 6.085212 3.317764 10.924894 6.118982 36 H 6.859859 8.892861 3.349003 7.722091 8.169679 37 H 6.823191 9.041292 4.065997 5.637484 8.038954 38 H 7.994271 10.234691 5.828121 3.490079 9.040853 39 H 6.579742 8.605954 4.881072 3.490956 7.420510 40 H 5.109538 7.161728 2.511449 5.648274 6.179791 41 H 4.072318 4.328928 4.902364 10.586840 4.387591 42 H 6.988041 5.959698 8.262316 14.807605 6.902086 43 H 6.628144 5.917581 7.425746 14.614081 6.839494 44 H 3.262657 3.967568 4.052658 10.891570 4.125047 45 H 2.527291 4.201077 2.745479 9.134493 3.762569 46 H 5.591096 6.853021 2.959147 9.580228 6.575726 47 H 6.617682 7.836874 3.472865 10.541551 7.684962 48 H 6.028986 6.810041 4.157530 11.270971 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619402 4.331682 4.226572 3.661959 4.345279 19 C 10.280583 8.883286 8.850660 8.888979 9.228016 20 C 7.320899 5.299317 5.225560 4.916103 5.463685 21 C 8.295165 6.323275 6.462106 6.129651 6.763749 22 C 9.166417 7.399293 7.522800 7.323880 7.871965 23 C 9.169157 7.597751 7.555082 7.514609 7.902885 24 C 8.297746 6.772576 6.532898 6.569573 6.831093 25 C 7.331488 5.582447 5.284264 5.209783 5.523494 26 C 3.187097 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691567 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135730 5.138187 30 C 4.200641 4.366721 3.844402 4.425719 4.666270 31 C 3.551997 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157545 6.595791 7.552555 33 H 1.080664 2.847614 3.526466 4.801397 5.821326 34 H 4.364521 2.663457 1.921355 2.472200 3.049016 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685925 5.840132 4.953269 5.697664 37 H 8.534663 6.468512 6.753653 6.299213 7.052494 38 H 9.997839 8.253953 8.482715 8.257844 8.857758 39 H 8.554446 7.242218 6.880404 7.045089 7.164561 40 H 6.798012 5.117195 4.578753 4.582200 4.735993 41 H 3.863595 3.802571 2.722949 3.875166 3.838186 42 H 5.318185 6.093941 5.431337 6.189490 6.109524 43 H 4.864062 5.049450 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988335 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933822 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713089 32 H 6.758571 7.926628 7.031020 8.800490 7.105355 33 H 5.676882 7.564079 7.156314 11.192965 8.008633 34 H 2.412662 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603940 13.824430 10.567569 43 H 6.510079 8.765699 8.639045 13.542100 9.826070 44 H 3.359328 5.080107 4.953211 9.799767 6.063426 45 H 2.559074 3.872503 3.486169 8.044686 4.415593 46 H 2.756284 4.797772 4.168814 8.517941 5.050220 47 H 2.702940 4.532680 4.420994 9.432992 5.596841 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849430 6.649568 27 C 8.626982 9.520589 9.268618 8.057428 6.989172 28 C 10.013279 10.904893 10.627496 9.395520 8.354358 29 C 10.780198 11.772948 11.622260 10.444066 9.319513 30 C 10.267452 11.363563 11.376867 10.291349 9.073674 31 C 8.911884 10.034644 10.110763 9.076606 7.823993 32 H 7.864973 8.296970 8.020530 7.270418 6.782715 33 H 9.012664 9.970488 10.030230 9.139676 8.091021 34 H 5.029851 5.920563 5.767981 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305645 6.341113 42 H 11.858765 12.839054 12.658863 11.460859 10.359860 43 H 11.003294 12.152283 12.248396 11.207930 9.956686 44 H 7.008988 8.164319 8.484996 7.726780 6.498044 45 H 5.334335 6.431877 6.740048 6.042490 4.861839 46 H 6.414723 7.393657 7.255674 6.089223 4.861899 47 H 6.811127 7.960447 8.092356 7.110082 5.798262 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412385 6.187783 6.973122 7.047624 33 H 3.029316 3.508548 3.876008 3.858797 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272355 9.073397 10.446780 11.099618 10.461913 38 H 9.975271 10.539628 11.924920 12.764253 12.310572 39 H 8.075307 8.096909 9.379074 10.520103 10.510214 40 H 5.840336 6.067451 7.410483 8.422192 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108609 5.413789 46 H 3.330040 3.685505 4.786105 5.491263 5.257752 47 H 4.009215 4.748965 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936089 0.000000 35 H 2.822180 7.099968 4.713907 3.478381 0.000000 36 H 7.829332 8.731704 8.488278 5.171522 5.219351 37 H 9.082458 8.325346 9.186790 5.558730 6.815426 38 H 10.966864 9.045848 10.806701 6.942821 8.936761 39 H 9.374329 7.323551 9.420941 4.961558 8.060679 40 H 7.073804 6.435467 7.515650 2.703092 5.604247 41 H 3.371247 5.057702 4.093748 3.176216 4.531420 42 H 3.392062 7.730249 4.620850 6.934220 6.071495 43 H 2.137772 7.852084 3.940472 6.552809 4.572806 44 H 2.797305 5.163313 2.684335 3.641834 2.564978 45 H 4.096396 4.613536 3.793062 2.552807 3.055606 46 H 4.260121 7.310130 6.158561 2.615637 3.063795 47 H 4.433353 8.529830 6.745896 3.862467 2.517340 48 H 3.079647 7.765019 5.621517 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732028 9.991633 7.243310 5.377527 42 H 11.087154 12.184141 13.834842 11.494665 9.442915 43 H 9.714900 11.114551 13.068589 11.478569 9.188273 44 H 5.966022 7.011578 8.965277 8.253406 6.074692 45 H 4.771265 5.428256 7.243928 6.627383 4.575201 46 H 5.814009 6.860877 8.424755 6.308679 3.967762 47 H 5.432704 7.011867 8.900498 7.515368 5.117011 48 H 6.732085 8.111646 9.907445 8.018066 5.634621 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509778 0.000000 45 H 4.539673 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455180 6.092784 4.758806 4.400523 47 H 4.916987 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678685204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134622128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000031 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000245 -0.000003007 -0.000001821 2 9 -0.000000531 -0.000001576 -0.000000917 3 9 0.000002138 0.000002617 0.000001290 4 8 0.000000717 0.000000721 0.000000398 5 7 -0.000002156 0.000000597 0.000000955 6 7 -0.000002285 0.000001458 0.000001357 7 7 -0.000002666 0.000002102 0.000002013 8 7 0.000000420 -0.000000847 -0.000000758 9 7 0.000000128 0.000001948 0.000001241 10 6 -0.000002736 0.000002438 0.000001770 11 6 -0.000002353 0.000001093 0.000001095 12 6 -0.000001358 -0.000000267 0.000000022 13 6 -0.000000045 -0.000000212 -0.000000090 14 6 0.000000864 -0.000001174 -0.000001003 15 6 0.000002208 -0.000001199 -0.000001178 16 6 0.000000404 -0.000001728 -0.000001058 17 6 -0.000000355 -0.000002555 -0.000001570 18 6 -0.000000012 -0.000001412 -0.000000794 19 6 0.000000027 0.000001479 0.000000802 20 6 0.000000018 -0.000000650 -0.000000537 21 6 -0.000000698 -0.000001115 -0.000000467 22 6 -0.000000730 -0.000000365 -0.000000144 23 6 0.000000210 0.000000614 0.000000432 24 6 0.000000788 0.000001099 0.000000628 25 6 0.000000800 0.000000452 0.000000108 26 6 0.000000553 0.000000143 -0.000000012 27 6 0.000001155 0.000001227 0.000000638 28 6 0.000001420 0.000001631 0.000000697 29 6 0.000001151 0.000000846 0.000000353 30 6 0.000000425 -0.000000227 -0.000000153 31 6 0.000000181 -0.000000509 -0.000000477 32 1 -0.000003037 0.000003034 0.000002492 33 1 -0.000002321 0.000000737 0.000000809 34 1 0.000000558 0.000000497 0.000000153 35 1 0.000000366 -0.000001976 -0.000001316 36 1 -0.000000738 -0.000003122 -0.000001897 37 1 -0.000001286 -0.000001917 -0.000000953 38 1 -0.000001247 -0.000000692 -0.000000210 39 1 0.000001379 0.000001943 0.000000966 40 1 0.000001352 0.000000693 0.000000225 41 1 0.000001459 0.000001845 0.000000924 42 1 0.000001367 0.000001144 0.000000483 43 1 0.000000156 -0.000000814 -0.000000540 44 1 -0.000001835 -0.000001027 -0.000000269 45 1 -0.000001694 -0.000000659 -0.000000132 46 1 0.000002735 -0.000000426 -0.000000751 47 1 0.000002748 -0.000001916 -0.000001717 48 1 0.000002599 -0.000000967 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001347 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 0.000000036 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= -6.87D-11 DEPred=-2.87D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00284 0.00324 0.00449 0.00762 Eigenvalues --- 0.00870 0.00971 0.01513 0.01611 0.01657 Eigenvalues --- 0.01814 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02291 0.02315 0.02459 Eigenvalues --- 0.02492 0.02592 0.03179 0.03434 0.04678 Eigenvalues --- 0.04838 0.04899 0.05277 0.05532 0.05570 Eigenvalues --- 0.05638 0.06068 0.06306 0.06744 0.07324 Eigenvalues --- 0.07375 0.08473 0.08505 0.09373 0.12764 Eigenvalues --- 0.15294 0.15711 0.15829 0.15927 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16049 0.16105 0.16194 0.17137 0.18584 Eigenvalues --- 0.19346 0.20756 0.21410 0.22016 0.22143 Eigenvalues --- 0.22671 0.22978 0.23466 0.23728 0.23995 Eigenvalues --- 0.24417 0.24739 0.24938 0.24977 0.25075 Eigenvalues --- 0.25235 0.25539 0.25818 0.26001 0.27853 Eigenvalues --- 0.27944 0.29203 0.29781 0.30261 0.30631 Eigenvalues --- 0.31957 0.33669 0.34390 0.34457 0.34578 Eigenvalues --- 0.34603 0.34845 0.34904 0.34984 0.35302 Eigenvalues --- 0.35365 0.35390 0.35423 0.35432 0.35466 Eigenvalues --- 0.35667 0.35918 0.36082 0.36727 0.37126 Eigenvalues --- 0.40956 0.41469 0.42296 0.42334 0.42918 Eigenvalues --- 0.43143 0.43845 0.45380 0.46395 0.46609 Eigenvalues --- 0.46803 0.46985 0.47295 0.47419 0.47791 Eigenvalues --- 0.48229 0.48348 0.49505 0.51623 0.52325 Eigenvalues --- 0.53328 0.54243 0.54859 0.56206 0.59467 Eigenvalues --- 0.64020 0.67652 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.63867642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26971566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94436 -0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 0.00000 0.00000 -0.00001 -0.00001 3.06665 D32 -1.10344 -0.00000 0.00000 -0.00001 -0.00001 -1.10345 D33 3.06524 -0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09565 0.00000 0.00000 -0.00001 -0.00001 -1.09565 D35 1.01744 -0.00000 0.00000 -0.00001 -0.00001 1.01744 D36 -1.11974 -0.00000 0.00000 -0.00001 -0.00001 -1.11974 D37 1.00256 0.00000 0.00000 -0.00001 -0.00001 1.00256 D38 3.11565 -0.00000 0.00000 -0.00001 -0.00001 3.11565 D39 -1.04042 0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03263 -0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 -1.06504 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.162327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984244 6.706259 2 9 0 -2.014386 10.796727 2.824221 3 9 0 2.463621 9.476459 0.054182 4 8 0 1.049203 8.394201 4.507264 5 7 0 1.083073 11.159937 5.095575 6 7 0 2.108601 10.875451 5.924765 7 7 0 2.701082 12.489779 4.454107 8 7 0 -0.529424 7.361507 6.476581 9 7 0 3.815008 4.264369 11.912645 10 6 0 3.051123 11.699765 5.501943 11 6 0 1.454297 12.114808 4.224514 12 6 0 -0.144477 10.404091 5.144575 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321994 4.372564 15 6 0 -1.376616 7.099731 3.447345 16 6 0 -1.519676 7.874213 5.800050 17 6 0 -2.201422 7.296693 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736575 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089863 6.417330 10.052410 22 6 0 0.857268 5.852903 10.892009 23 6 0 2.034555 5.316119 10.349397 24 6 0 2.251899 5.351156 8.964622 25 6 0 1.295189 5.914890 8.134211 26 6 0 0.062797 9.644542 2.768812 27 6 0 1.203580 9.323559 2.033315 28 6 0 1.350473 9.800565 0.738701 29 6 0 0.394057 10.599756 0.128394 30 6 0 -0.749457 10.926332 0.851612 31 6 0 -0.894099 10.448239 2.145015 32 1 0 4.024327 11.735867 5.972657 33 1 0 0.793150 12.501544 3.462179 34 1 0 0.850099 7.942046 5.352278 35 1 0 -2.242519 8.956707 4.125369 36 1 0 -2.739554 7.104372 8.979586 37 1 0 -0.985706 6.851863 10.484629 38 1 0 0.697475 5.832452 11.965091 39 1 0 3.163891 4.934806 8.549113 40 1 0 1.454620 5.937163 7.061528 41 1 0 1.972560 8.706195 2.480953 42 1 0 0.543249 10.955749 -0.885256 43 1 0 -1.529953 11.547880 0.425554 44 1 0 -0.974889 11.057117 4.874055 45 1 0 -0.276503 10.078922 6.177710 46 1 0 -0.498340 6.482906 3.651041 47 1 0 -2.273701 6.494709 3.601349 48 1 0 -1.346470 7.412728 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414215 3.858137 5.491417 2.827818 0.000000 6 N 5.917871 5.159321 6.045408 3.047661 1.349146 7 N 7.604115 5.268642 5.338149 4.416479 2.190414 8 N 2.553794 5.229301 7.394495 2.727036 4.351482 9 N 9.344855 12.619548 13.023643 8.918792 10.073965 10 C 7.198374 5.800435 5.913235 3.990467 2.080810 11 C 6.559033 3.966096 5.036993 3.753261 1.344743 12 C 4.052480 3.005789 5.794375 2.422952 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900304 2.441653 3.831605 15 C 3.744799 3.803001 5.648877 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250479 17 C 1.714943 6.302278 9.520392 4.940310 5.874671 18 C 2.541743 6.310382 8.754560 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885957 9.077214 20 C 3.979970 7.583787 9.424359 4.683586 5.987948 21 C 4.700469 8.667735 10.763044 5.996176 6.959764 22 C 6.075079 9.888225 11.539889 6.874591 7.862204 23 C 6.759611 10.151811 11.112335 6.676527 7.915691 24 C 6.290315 9.249862 9.821349 5.529433 7.076554 25 C 4.973017 7.936095 8.907125 4.400253 6.065379 26 C 5.254806 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602491 4.082157 1.346369 4.033695 4.571843 29 C 7.848439 3.620342 2.355929 4.946534 5.045932 30 C 6.926564 2.346919 3.614125 4.796943 4.628603 31 C 5.593918 1.355657 4.073110 3.684525 3.622366 32 H 7.993133 6.874640 6.524498 4.708022 3.122810 33 H 6.729308 3.345990 4.853459 4.245944 2.133530 34 H 4.077172 4.769230 5.746973 0.978843 3.236510 35 H 2.858949 2.265106 6.244394 3.361204 4.105494 36 H 2.451055 7.214421 10.600126 6.001666 6.793057 37 H 4.426901 8.677672 11.295158 6.499889 7.202864 38 H 6.776670 10.749592 12.580454 7.893380 8.701784 39 H 7.115667 9.692835 9.658201 5.725020 7.416804 40 H 4.911204 7.321485 7.915024 3.567305 5.592887 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008615 43 H 7.368478 2.559788 4.514127 5.766984 5.365399 44 H 4.108797 2.313044 6.128051 3.364909 2.072403 45 H 3.472714 3.844655 6.735640 2.717751 2.046474 46 H 4.221843 4.646620 5.538228 2.604046 5.144139 47 H 3.518538 4.379330 6.626873 3.933249 5.938434 48 H 4.646055 3.475219 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389502 0.000000 9 N 9.081462 11.159211 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847119 0.000000 11 C 2.203400 1.322040 5.621461 11.238759 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268465 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833287 3.156347 10.327320 6.707202 16 C 4.710349 6.397641 1.304286 8.879957 5.967908 17 C 5.995935 8.001187 2.305011 7.760187 7.316403 18 C 5.206640 7.320436 1.376170 6.856126 6.510828 19 C 8.151973 10.289232 6.471224 1.163349 9.004536 20 C 5.574081 7.803847 2.454857 5.389471 6.796506 21 C 6.461080 8.718085 3.724411 4.831535 7.647004 22 C 7.173935 9.428380 4.867731 3.509040 8.249340 23 C 7.105563 9.309140 5.075067 2.592283 8.079738 24 C 6.307068 8.456148 4.238822 3.509310 7.275558 25 C 5.490943 7.664780 2.858260 4.832212 6.593703 26 C 3.957334 4.230383 4.394374 11.253223 4.541370 27 C 4.286118 4.257663 5.157088 11.402461 4.592510 28 C 5.350270 4.781240 6.512011 12.711429 5.402559 29 C 6.050915 5.254174 7.185997 13.809728 6.094673 30 C 5.823055 5.227673 6.663083 13.695348 6.055426 31 C 4.846156 4.735517 5.331358 12.482890 5.329171 32 H 2.100622 2.150663 6.334478 9.547280 1.081666 33 H 3.230931 2.150410 6.103754 12.181669 3.146732 34 H 3.242905 4.991465 1.871942 8.084207 4.357449 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859853 8.892867 3.349004 7.722094 8.169675 37 H 6.823222 9.041332 4.066003 5.637482 8.038987 38 H 7.994290 10.234712 5.828125 3.490078 9.040869 39 H 6.579674 8.605863 4.881069 3.490957 7.420420 40 H 5.109463 7.161640 2.511444 5.648274 6.179702 41 H 4.072348 4.328925 4.902361 10.586843 4.387612 42 H 6.988073 5.959723 8.262315 14.807608 6.902123 43 H 6.628164 5.917607 7.425747 14.614083 6.839521 44 H 3.262653 3.967574 4.052662 10.891570 4.125047 45 H 2.527283 4.201077 2.745476 9.134493 3.762564 46 H 5.591101 6.853009 2.959152 9.580239 6.575724 47 H 6.617684 7.836870 3.472866 10.541557 7.684961 48 H 6.028997 6.810041 4.157534 11.270980 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505734 1.501883 2.481030 17 C 7.162695 4.732636 4.781314 3.914690 4.691843 18 C 6.619400 4.331687 4.226575 3.661960 4.345279 19 C 10.280560 8.883284 8.850661 8.888981 9.228023 20 C 7.320889 5.299320 5.225562 4.916104 5.463688 21 C 8.295183 6.323297 6.462120 6.129656 6.763748 22 C 9.166428 7.399311 7.522812 7.323885 7.871965 23 C 9.169137 7.597750 7.555084 7.514612 7.902890 24 C 8.297698 6.772557 6.532888 6.569572 6.831103 25 C 7.331441 5.582426 5.284252 5.209782 5.523504 26 C 3.187093 2.502824 1.520208 2.534755 3.001396 27 C 3.557427 3.558756 2.529379 3.631769 3.688130 28 C 4.185379 4.691572 3.804258 4.784194 4.697688 29 C 4.494184 5.048799 4.347016 5.135727 5.138180 30 C 4.200652 4.366723 3.844402 4.425718 4.666266 31 C 3.552004 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157550 6.595790 7.552558 33 H 1.080664 2.847615 3.526452 4.801394 5.821314 34 H 4.364499 2.663454 1.921354 2.472200 3.049020 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081062 5.685937 5.840137 4.953268 5.697658 37 H 8.534708 6.468552 6.753677 6.299222 7.052490 38 H 9.997866 8.253981 8.482733 8.257850 8.857756 39 H 8.554373 7.242185 6.880385 7.045086 7.164575 40 H 6.797938 5.117154 4.578728 4.582196 4.736009 41 H 3.863579 3.802575 2.722950 3.875162 3.838179 42 H 5.318194 6.093945 5.431337 6.189487 6.109517 43 H 4.864078 5.049452 4.694523 5.099557 5.379663 44 H 2.727922 1.090509 2.193504 2.811187 4.225848 45 H 3.309906 1.091116 2.181704 2.753184 4.188164 46 H 5.988321 4.210885 2.772384 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419086 7.308475 28 C 6.129098 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864786 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406432 7.713092 32 H 6.758560 7.926615 7.031000 8.800444 7.105325 33 H 5.676883 7.564096 7.156317 11.192945 8.008628 34 H 2.412662 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746882 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631249 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110274 6.236283 9.646878 6.839746 42 H 7.644923 10.048576 9.603941 13.824431 10.567570 43 H 6.510081 8.765703 8.639048 13.542102 9.826072 44 H 3.359336 5.080124 4.953221 9.799768 6.063432 45 H 2.559072 3.872513 3.486173 8.044685 4.415596 46 H 2.756284 4.797769 4.168816 8.517951 5.050225 47 H 2.702937 4.532669 4.420990 9.432997 5.596841 48 H 3.435155 5.726842 5.396893 10.189285 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967999 8.999669 8.949209 7.849420 6.649556 27 C 8.626995 9.520601 9.268620 8.057417 6.989159 28 C 10.013293 10.904905 10.627498 9.395509 8.354346 29 C 10.780211 11.772960 11.622261 10.444056 9.319501 30 C 10.267466 11.363575 11.376869 10.291339 9.073664 31 C 8.911898 10.034656 10.110765 9.076597 7.823983 32 H 7.864972 8.296961 8.020487 7.270343 6.782646 33 H 9.012687 9.970502 10.030214 9.139632 8.090979 34 H 5.029864 5.920574 5.767983 4.661200 3.470824 35 H 6.797954 8.064099 8.383661 7.524504 6.151328 36 H 2.940041 4.261534 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174316 8.951593 8.567897 7.305633 6.341099 42 H 11.858779 12.839067 12.658865 11.460849 10.359849 43 H 11.003308 12.152296 12.248397 11.207921 9.956676 44 H 7.009013 8.164338 8.484998 7.726765 6.498028 45 H 5.334359 6.431896 6.740048 6.042471 4.861818 46 H 6.414724 7.393659 7.255682 6.089237 4.861913 47 H 6.811117 7.960440 8.092361 7.110096 5.798276 48 H 7.818086 8.910455 8.888924 7.764456 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412417 6.187825 6.973164 7.047657 33 H 3.029297 3.508518 3.875981 3.858782 3.417015 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048069 5.009112 5.062306 4.101968 36 H 7.271819 8.289980 9.586968 10.019023 9.199556 37 H 8.272379 9.073421 10.446803 11.099642 10.461937 38 H 9.975290 10.539647 11.924939 12.764272 12.310591 39 H 8.075288 8.096888 9.379053 10.520083 10.510195 40 H 5.840312 6.067423 7.410457 8.422168 8.265158 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030877 45 H 3.453172 4.465112 5.683956 6.108612 5.413789 46 H 3.330036 3.685495 4.786094 5.491254 5.257746 47 H 4.009213 4.748959 5.679620 6.002480 5.433568 48 H 2.665093 3.207618 3.966946 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363941 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985345 4.936065 0.000000 35 H 2.822181 7.099969 4.713913 3.478380 0.000000 36 H 7.829337 8.731692 8.488301 5.171525 5.219349 37 H 9.082482 8.325372 9.186840 5.558751 6.815434 38 H 10.966882 9.045857 10.806732 6.942837 8.936766 39 H 9.374311 7.323449 9.420872 4.961540 8.060674 40 H 7.073783 6.435371 7.515581 2.703061 5.604241 41 H 3.371247 5.057732 4.093713 3.176216 4.531418 42 H 3.392061 7.730295 4.620837 6.934219 6.071494 43 H 2.137771 7.852115 3.940480 6.552809 4.572807 44 H 2.797306 5.163312 2.684349 3.641833 2.564983 45 H 4.096395 4.613529 3.793068 2.552804 3.055600 46 H 4.260118 7.310131 6.158541 2.615642 3.063795 47 H 4.433353 8.529830 6.745889 3.862469 2.517341 48 H 3.079645 7.765031 5.621504 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757354 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732051 9.991652 7.243287 5.377496 42 H 11.087155 12.184165 13.834862 11.494644 9.442891 43 H 9.714905 11.114576 13.068607 11.478551 9.188253 44 H 5.966039 7.011621 8.965307 8.253378 6.074660 45 H 4.771276 5.428299 7.243958 6.627351 4.575160 46 H 5.814004 6.860873 8.424755 6.308697 3.967784 47 H 5.432691 7.011850 8.900486 7.515389 5.117038 48 H 6.732078 8.111645 9.907446 8.018079 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509779 0.000000 45 H 4.539677 7.164239 6.067642 1.773169 0.000000 46 H 3.523842 6.455170 6.092779 4.758810 4.400522 47 H 4.916979 6.925729 6.014431 4.911442 4.844897 48 H 3.563074 5.188435 4.586212 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676963298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132900491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000239 -0.000003025 -0.000001896 2 9 -0.000000384 -0.000001638 -0.000000961 3 9 0.000002227 0.000002616 0.000001218 4 8 0.000000646 0.000000771 0.000000205 5 7 -0.000001983 0.000001041 0.000000670 6 7 -0.000002067 0.000001351 0.000001306 7 7 -0.000002977 0.000002221 0.000001690 8 7 0.000000251 -0.000000868 -0.000000610 9 7 0.000000074 0.000001993 0.000001177 10 6 -0.000002728 0.000002118 0.000002215 11 6 -0.000002555 0.000001034 0.000001221 12 6 -0.000001467 -0.000000518 -0.000000061 13 6 0.000000208 -0.000000058 -0.000000211 14 6 0.000000755 -0.000001325 -0.000000910 15 6 0.000002311 -0.000001032 -0.000001043 16 6 0.000000418 -0.000001709 -0.000001104 17 6 -0.000000386 -0.000002502 -0.000001646 18 6 0.000000139 -0.000001435 -0.000000856 19 6 0.000000256 0.000001322 0.000000998 20 6 0.000000026 -0.000000670 -0.000000388 21 6 -0.000000702 -0.000001023 -0.000000694 22 6 -0.000000555 -0.000000423 -0.000000149 23 6 -0.000000097 0.000000772 0.000000453 24 6 0.000000746 0.000001104 0.000000474 25 6 0.000000741 0.000000383 0.000000148 26 6 0.000000458 0.000000197 0.000000049 27 6 0.000001259 0.000001258 0.000000546 28 6 0.000001275 0.000001591 0.000000949 29 6 0.000001193 0.000000885 0.000000250 30 6 0.000000516 -0.000000234 -0.000000226 31 6 -0.000000010 -0.000000529 -0.000000229 32 1 -0.000002931 0.000003089 0.000002491 33 1 -0.000002227 0.000000698 0.000000930 34 1 0.000000595 0.000000341 0.000000345 35 1 0.000000327 -0.000001958 -0.000001347 36 1 -0.000000658 -0.000003163 -0.000001835 37 1 -0.000001305 -0.000001864 -0.000000959 38 1 -0.000001223 -0.000000677 -0.000000214 39 1 0.000001376 0.000001908 0.000000995 40 1 0.000001319 0.000000701 0.000000207 41 1 0.000001435 0.000001857 0.000000903 42 1 0.000001352 0.000001148 0.000000502 43 1 0.000000132 -0.000000810 -0.000000549 44 1 -0.000001853 -0.000001007 -0.000000402 45 1 -0.000001709 -0.000000568 -0.000000055 46 1 0.000002707 -0.000000432 -0.000000769 47 1 0.000002715 -0.000001966 -0.000001738 48 1 0.000002601 -0.000000966 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001347 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 0.000000052 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= 6.91D-11 DEPred=-1.16D-11 R=-5.95D+00 Trust test=-5.95D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00337 0.00474 0.00694 Eigenvalues --- 0.00877 0.00971 0.01511 0.01615 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02317 0.02456 Eigenvalues --- 0.02493 0.02615 0.03179 0.03438 0.04680 Eigenvalues --- 0.04839 0.04906 0.05273 0.05522 0.05561 Eigenvalues --- 0.05637 0.06063 0.06326 0.06723 0.07268 Eigenvalues --- 0.07366 0.08479 0.08495 0.09365 0.12747 Eigenvalues --- 0.15153 0.15719 0.15818 0.15921 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16045 0.16110 0.16173 0.17054 0.18566 Eigenvalues --- 0.19299 0.20753 0.21376 0.22013 0.22177 Eigenvalues --- 0.22717 0.22979 0.23442 0.23754 0.23984 Eigenvalues --- 0.24430 0.24741 0.24945 0.24978 0.25077 Eigenvalues --- 0.25218 0.25551 0.25821 0.25996 0.27750 Eigenvalues --- 0.27960 0.29198 0.29777 0.30264 0.30617 Eigenvalues --- 0.31942 0.33681 0.34391 0.34458 0.34580 Eigenvalues --- 0.34604 0.34844 0.34893 0.34981 0.35303 Eigenvalues --- 0.35365 0.35391 0.35420 0.35431 0.35464 Eigenvalues --- 0.35666 0.35917 0.36068 0.36730 0.37138 Eigenvalues --- 0.41012 0.41485 0.42233 0.42305 0.42920 Eigenvalues --- 0.43129 0.43779 0.45382 0.46391 0.46590 Eigenvalues --- 0.46807 0.46997 0.47281 0.47421 0.47777 Eigenvalues --- 0.48243 0.48253 0.49509 0.51640 0.52307 Eigenvalues --- 0.53308 0.54218 0.54970 0.56231 0.59562 Eigenvalues --- 0.63903 0.67570 1.25946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.75471707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39059841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 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-0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.214731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463638 9.476476 0.054194 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095572 6 7 0 2.108607 10.875454 5.924743 7 7 0 2.701053 12.489807 4.454100 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264352 11.912642 10 6 0 3.051115 11.699782 5.501920 11 6 0 1.454268 12.114829 4.224519 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376607 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016109 4.736561 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089848 6.417359 10.052413 22 6 0 0.857281 5.852928 10.892012 23 6 0 2.034550 5.316109 10.349397 24 6 0 2.251878 5.351114 8.964618 25 6 0 1.295171 5.914852 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350485 9.800575 0.738710 29 6 0 0.394068 10.599763 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735887 5.972621 33 1 0 0.793108 12.501570 3.462198 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125365 36 1 0 -2.739549 7.104385 8.979591 37 1 0 -0.985676 6.851921 10.484634 38 1 0 0.697501 5.832502 11.965097 39 1 0 3.163857 4.934737 8.549107 40 1 0 1.454589 5.937102 7.061522 41 1 0 1.972570 8.706203 2.480962 42 1 0 0.543262 10.955759 -0.885248 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974896 11.057106 4.874057 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498331 6.482900 3.651045 47 1 0 -2.273693 6.494701 3.601346 48 1 0 -1.346458 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414207 3.858131 5.491405 2.827826 0.000000 6 N 5.917874 5.159313 6.045373 3.047655 1.349146 7 N 7.604106 5.268627 5.338137 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344854 12.619547 13.023641 8.918790 10.073981 10 C 7.198373 5.800423 5.913200 3.990472 2.080810 11 C 6.559019 3.966084 5.036998 3.753282 1.344743 12 C 4.052469 3.005789 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520393 4.940307 5.874666 18 C 2.541743 6.310378 8.754562 4.026056 5.293265 19 C 8.184122 11.505261 12.134596 7.885956 9.077230 20 C 3.979970 7.583785 9.424359 4.683585 5.987956 21 C 4.700469 8.667722 10.763033 5.996164 6.959749 22 C 6.075080 9.888215 11.539878 6.874580 7.862195 23 C 6.759610 10.151809 11.112334 6.676526 7.915705 24 C 6.290313 9.249869 9.821360 5.529444 7.076590 25 C 4.973014 7.936103 8.907137 4.400266 6.065416 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993138 6.874628 6.524451 4.708024 3.122810 33 H 6.729287 3.345977 4.853489 4.245971 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214414 10.600127 6.001663 6.793050 37 H 4.426903 8.677650 11.295138 6.499868 7.202828 38 H 6.776671 10.749577 12.580437 7.893364 8.701762 39 H 7.115665 9.692850 9.658222 5.725040 7.416858 40 H 4.911200 7.321501 7.915049 3.567334 5.592947 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108778 2.313045 6.128049 3.364909 2.072401 45 H 3.472706 3.844658 6.735635 2.717751 2.046475 46 H 4.221848 4.646619 5.538239 2.604044 5.144142 47 H 3.518550 4.379327 6.626882 3.933248 5.938435 48 H 4.646062 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081486 11.159250 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466749 13 C 3.268458 4.342348 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327312 6.707201 16 C 4.710356 6.397646 1.304286 8.879956 5.967916 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151998 10.289269 6.471223 1.163349 9.004573 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461074 8.718078 3.724408 4.831536 7.647002 22 C 7.173935 9.428381 4.867729 3.509041 8.249346 23 C 7.105587 9.309173 5.075066 2.592284 8.079772 24 C 6.307115 8.456209 4.238823 3.509309 7.275620 25 C 5.490991 7.664837 2.858262 4.832211 6.593762 26 C 3.957316 4.230378 4.394375 11.253222 4.541355 27 C 4.286091 4.257658 5.157090 11.402459 4.592487 28 C 5.350239 4.781226 6.512012 12.711427 5.402527 29 C 6.050887 5.254152 7.185998 13.809727 6.094641 30 C 5.823033 5.227651 6.663083 13.695347 6.055400 31 C 4.846140 4.735502 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334499 9.547330 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146733 34 H 3.242910 4.991486 1.871943 8.084205 4.357463 35 H 5.084452 6.085211 3.317764 10.924894 6.118982 36 H 6.859859 8.892862 3.349003 7.722091 8.169680 37 H 6.823197 9.041299 4.065998 5.637484 8.038961 38 H 7.994277 10.234696 5.828121 3.490079 9.040859 39 H 6.579738 8.605949 4.881072 3.490956 7.420505 40 H 5.109533 7.161722 2.511448 5.648274 6.179785 41 H 4.072319 4.328928 4.902364 10.586841 4.387592 42 H 6.988042 5.959698 8.262316 14.807606 6.902088 43 H 6.628144 5.917582 7.425746 14.614082 6.839495 44 H 3.262657 3.967568 4.052658 10.891571 4.125047 45 H 2.527291 4.201077 2.745480 9.134494 3.762568 46 H 5.591096 6.853020 2.959147 9.580229 6.575726 47 H 6.617682 7.836873 3.472864 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270972 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280584 8.883287 8.850661 8.888979 9.228016 20 C 7.320900 5.299318 5.225561 4.916103 5.463685 21 C 8.295169 6.323278 6.462107 6.129651 6.763748 22 C 9.166421 7.399296 7.522801 7.323881 7.871964 23 C 9.169158 7.597751 7.555083 7.514610 7.902885 24 C 8.297744 6.772575 6.532898 6.569573 6.831094 25 C 7.331486 5.582446 5.284263 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844401 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801397 5.821325 34 H 4.364520 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697664 37 H 8.534669 6.468516 6.753656 6.299214 7.052494 38 H 9.997844 8.253957 8.482717 8.257845 8.857757 39 H 8.554442 7.242216 6.880402 7.045089 7.164562 40 H 6.798007 5.117191 4.578751 4.582200 4.735994 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189490 6.109523 43 H 4.864063 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713090 32 H 6.758571 7.926628 7.031021 8.800491 7.105355 33 H 5.676882 7.564080 7.156315 11.192965 8.008634 34 H 2.412663 4.131635 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236284 9.646877 6.839746 42 H 7.644924 10.048574 9.603941 13.824430 10.567569 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359328 5.080108 4.953212 9.799768 6.063427 45 H 2.559074 3.872504 3.486170 8.044686 4.415594 46 H 2.756284 4.797772 4.168814 8.517942 5.050221 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649567 27 C 8.626983 9.520590 9.268619 8.057428 6.989171 28 C 10.013281 10.904894 10.627497 9.395519 8.354357 29 C 10.780199 11.772949 11.622260 10.444066 9.319512 30 C 10.267453 11.363564 11.376867 10.291348 9.073673 31 C 8.911886 10.034645 10.110764 9.076605 7.823992 32 H 7.864977 8.296974 8.020531 7.270415 6.782712 33 H 9.012667 9.970491 10.030231 9.139675 8.091019 34 H 5.029853 5.920564 5.767981 4.661208 3.470835 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305644 6.341112 42 H 11.858767 12.839056 12.658864 11.460858 10.359859 43 H 11.003295 12.152285 12.248396 11.207929 9.956685 44 H 7.008990 8.164321 8.484997 7.726779 6.498043 45 H 5.334338 6.431879 6.740048 6.042489 4.861837 46 H 6.414723 7.393657 7.255674 6.089224 4.861900 47 H 6.811126 7.960445 8.092356 7.110082 5.798262 48 H 7.818085 8.910452 8.888918 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187785 6.973124 7.047625 33 H 3.029315 3.508547 3.876007 3.858796 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272357 9.073400 10.446782 11.099621 10.461916 38 H 9.975273 10.539630 11.924922 12.764255 12.310575 39 H 8.075305 8.096907 9.379073 10.520102 10.510212 40 H 5.840334 6.067448 7.410481 8.422190 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108609 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731705 8.488280 5.171523 5.219350 37 H 9.082461 8.325353 9.186796 5.558732 6.815427 38 H 10.966866 9.045854 10.806706 6.942823 8.936761 39 H 9.374327 7.323546 9.420937 4.961556 8.060678 40 H 7.073802 6.435461 7.515646 2.703089 5.604246 41 H 3.371247 5.057704 4.093747 3.176216 4.531420 42 H 3.392062 7.730250 4.620849 6.934220 6.071495 43 H 2.137771 7.852085 3.940472 6.552809 4.572805 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552806 3.055605 46 H 4.260121 7.310130 6.158560 2.615638 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621517 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732031 9.991636 7.243308 5.377524 42 H 11.087154 12.184144 13.834844 11.494663 9.442913 43 H 9.714900 11.114554 13.068591 11.478568 9.188271 44 H 5.966022 7.011582 8.965281 8.253404 6.074689 45 H 4.771266 5.428261 7.243932 6.627380 4.575197 46 H 5.814009 6.860876 8.424755 6.308680 3.967764 47 H 5.432703 7.011865 8.900496 7.515369 5.117013 48 H 6.732084 8.111646 9.907445 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678138688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134075634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3368 640. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000277 -0.000002998 -0.000001850 2 9 -0.000000515 -0.000001572 -0.000000932 3 9 0.000002133 0.000002617 0.000001287 4 8 0.000000673 0.000000730 0.000000405 5 7 -0.000002087 0.000000613 0.000000919 6 7 -0.000002317 0.000001518 0.000001290 7 7 -0.000002683 0.000002199 0.000001898 8 7 0.000000381 -0.000000845 -0.000000684 9 7 0.000000077 0.000001990 0.000001191 10 6 -0.000002751 0.000002297 0.000001914 11 6 -0.000002385 0.000001042 0.000001159 12 6 -0.000001358 -0.000000288 0.000000030 13 6 0.000000001 -0.000000168 -0.000000121 14 6 0.000000807 -0.000001221 -0.000000998 15 6 0.000002255 -0.000001181 -0.000001169 16 6 0.000000479 -0.000001715 -0.000001053 17 6 -0.000000329 -0.000002572 -0.000001539 18 6 0.000000037 -0.000001396 -0.000000893 19 6 0.000000312 0.000001287 0.000001059 20 6 0.000000013 -0.000000665 -0.000000500 21 6 -0.000000705 -0.000001088 -0.000000556 22 6 -0.000000865 -0.000000306 -0.000000078 23 6 0.000000077 0.000000701 0.000000344 24 6 0.000000809 0.000001115 0.000000425 25 6 0.000000727 0.000000468 0.000000121 26 6 0.000000538 0.000000150 0.000000010 27 6 0.000001142 0.000001240 0.000000643 28 6 0.000001447 0.000001608 0.000000710 29 6 0.000001130 0.000000857 0.000000347 30 6 0.000000420 -0.000000218 -0.000000168 31 6 0.000000185 -0.000000525 -0.000000431 32 1 -0.000003013 0.000003056 0.000002484 33 1 -0.000002307 0.000000725 0.000000814 34 1 0.000000558 0.000000482 0.000000155 35 1 0.000000363 -0.000001987 -0.000001314 36 1 -0.000000733 -0.000003132 -0.000001894 37 1 -0.000001285 -0.000001928 -0.000000955 38 1 -0.000001231 -0.000000714 -0.000000185 39 1 0.000001413 0.000001937 0.000000986 40 1 0.000001356 0.000000707 0.000000237 41 1 0.000001463 0.000001841 0.000000916 42 1 0.000001368 0.000001144 0.000000481 43 1 0.000000161 -0.000000814 -0.000000545 44 1 -0.000001833 -0.000001027 -0.000000280 45 1 -0.000001700 -0.000000652 -0.000000128 46 1 0.000002719 -0.000000427 -0.000000756 47 1 0.000002734 -0.000001923 -0.000001716 48 1 0.000002596 -0.000000964 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000042 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= -3.14D-11 DEPred=-1.21D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00215 0.00278 0.00319 0.00439 0.00795 Eigenvalues --- 0.00869 0.00972 0.01511 0.01614 0.01656 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02292 0.02318 0.02460 Eigenvalues --- 0.02492 0.02588 0.03180 0.03436 0.04678 Eigenvalues --- 0.04839 0.04900 0.05278 0.05535 0.05575 Eigenvalues --- 0.05638 0.06073 0.06300 0.06747 0.07342 Eigenvalues --- 0.07390 0.08474 0.08511 0.09374 0.12769 Eigenvalues --- 0.15314 0.15736 0.15832 0.15943 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16019 Eigenvalues --- 0.16051 0.16108 0.16198 0.17132 0.18585 Eigenvalues --- 0.19384 0.20722 0.21446 0.22018 0.22144 Eigenvalues --- 0.22658 0.22976 0.23470 0.23738 0.24000 Eigenvalues --- 0.24421 0.24739 0.24939 0.24978 0.25076 Eigenvalues --- 0.25224 0.25545 0.25819 0.26013 0.27880 Eigenvalues --- 0.27983 0.29203 0.29787 0.30261 0.30639 Eigenvalues --- 0.31989 0.33682 0.34396 0.34457 0.34587 Eigenvalues --- 0.34604 0.34849 0.34901 0.34986 0.35302 Eigenvalues --- 0.35366 0.35390 0.35417 0.35431 0.35466 Eigenvalues --- 0.35667 0.35918 0.36083 0.36734 0.37133 Eigenvalues --- 0.41306 0.41516 0.42262 0.42324 0.42910 Eigenvalues --- 0.43295 0.43862 0.45384 0.46272 0.46594 Eigenvalues --- 0.46798 0.46969 0.47278 0.47464 0.47787 Eigenvalues --- 0.48271 0.48346 0.49495 0.51657 0.52372 Eigenvalues --- 0.53382 0.54231 0.54879 0.56212 0.59545 Eigenvalues --- 0.64093 0.67626 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.94532503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14678411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.986215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984240 6.706257 2 9 0 -2.014386 10.796734 2.824224 3 9 0 2.463609 9.476449 0.054173 4 8 0 1.049203 8.394203 4.507262 5 7 0 1.083078 11.159934 5.095578 6 7 0 2.108598 10.875450 5.924778 7 7 0 2.701098 12.489764 4.454114 8 7 0 -0.529423 7.361511 6.476581 9 7 0 3.815011 4.264378 11.912648 10 6 0 3.051127 11.699757 5.501958 11 6 0 1.454314 12.114797 4.224513 12 6 0 -0.144475 10.404093 5.144574 13 6 0 -0.084112 9.167660 4.204788 14 6 0 -1.387662 8.321997 4.372564 15 6 0 -1.376619 7.099734 3.447345 16 6 0 -1.519676 7.874215 5.800050 17 6 0 -2.201423 7.296688 8.061917 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016118 4.736583 11.211097 20 6 0 0.111776 6.450669 8.664172 21 6 0 -0.089871 6.417316 10.052408 22 6 0 0.857261 5.852891 10.892008 23 6 0 2.034557 5.316125 10.349398 24 6 0 2.251909 5.351177 8.964625 25 6 0 1.295199 5.914909 8.134213 26 6 0 0.062795 9.644543 2.768810 27 6 0 1.203574 9.323556 2.033310 28 6 0 1.350465 9.800560 0.738695 29 6 0 0.394049 10.599753 0.128390 30 6 0 -0.749462 10.926333 0.851610 31 6 0 -0.894102 10.448243 2.145014 32 1 0 4.024327 11.735858 5.972681 33 1 0 0.793175 12.501530 3.462169 34 1 0 0.850099 7.942049 5.352276 35 1 0 -2.242520 8.956711 4.125370 36 1 0 -2.739557 7.104364 8.979582 37 1 0 -0.985721 6.851835 10.484626 38 1 0 0.697461 5.832428 11.965089 39 1 0 3.163908 4.934841 8.549118 40 1 0 1.454637 5.937193 7.061532 41 1 0 1.972553 8.706190 2.480947 42 1 0 0.543240 10.955743 -0.885262 43 1 0 -1.529957 11.547883 0.425554 44 1 0 -0.974885 11.057123 4.874054 45 1 0 -0.276503 10.078923 6.177709 46 1 0 -0.498343 6.482909 3.651039 47 1 0 -2.273704 6.494713 3.601350 48 1 0 -1.346475 7.412732 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414219 3.858140 5.491425 2.827813 0.000000 6 N 5.917869 5.159324 6.045432 3.047664 1.349146 7 N 7.604119 5.268651 5.338160 4.416470 2.190414 8 N 2.553794 5.229301 7.394494 2.727036 4.351476 9 N 9.344856 12.619548 13.023648 8.918794 10.073956 10 C 7.198373 5.800442 5.913260 3.990464 2.080810 11 C 6.559040 3.966103 5.036993 3.753250 1.344743 12 C 4.052485 3.005788 5.794378 2.422951 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985709 5.900301 2.441653 3.831604 15 C 3.744796 3.803003 5.648871 2.946809 5.025137 16 C 1.735293 4.200166 7.172784 2.922469 4.250478 17 C 1.714943 6.302280 9.520392 4.940311 5.874673 18 C 2.541743 6.310383 8.754560 4.026059 5.293259 19 C 8.184124 11.505262 12.134602 7.885959 9.077205 20 C 3.979970 7.583788 9.424359 4.683587 5.987943 21 C 4.700468 8.667739 10.763051 5.996183 6.959770 22 C 6.075079 9.888229 11.539896 6.874597 7.862207 23 C 6.759611 10.151811 11.112338 6.676529 7.915683 24 C 6.290316 9.249858 9.821346 5.529429 7.076535 25 C 4.973018 7.936091 8.907121 4.400248 6.065359 26 C 5.254807 2.375982 3.627867 2.357662 2.958249 27 C 6.423555 3.626439 2.351181 2.647256 3.572714 28 C 7.602490 4.082158 1.346369 4.033696 4.571851 29 C 7.848439 3.620342 2.355929 4.946534 5.045941 30 C 6.926564 2.346919 3.614125 4.796944 4.628610 31 C 5.593920 1.355658 4.073110 3.684525 3.622371 32 H 7.993130 6.874648 6.524531 4.708022 3.122809 33 H 6.729320 3.345998 4.853443 4.245928 2.133530 34 H 4.077173 4.769229 5.746973 0.978843 3.236503 35 H 2.858950 2.265107 6.244392 3.361204 4.105495 36 H 2.451055 7.214423 10.600125 6.001668 6.793060 37 H 4.426900 8.677681 11.295169 6.499899 7.202880 38 H 6.776669 10.749598 12.580465 7.893389 8.701793 39 H 7.115668 9.692828 9.658194 5.725012 7.416776 40 H 4.911206 7.321477 7.915013 3.567291 5.592857 41 H 6.561675 4.514852 2.593004 2.248525 3.694363 42 H 8.887259 4.508549 2.599744 5.991394 6.008624 43 H 7.368479 2.559788 4.514127 5.766985 5.365406 44 H 4.108806 2.313043 6.128053 3.364909 2.072403 45 H 3.472718 3.844652 6.735643 2.717751 2.046473 46 H 4.221839 4.646621 5.538221 2.604047 5.144137 47 H 3.518532 4.379333 6.626867 3.933249 5.938434 48 H 4.646052 3.475221 4.927541 3.337851 5.216130 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428477 6.389493 0.000000 9 N 9.081448 11.159190 7.616899 0.000000 10 C 1.321597 1.358164 5.708818 9.847097 0.000000 11 C 2.203400 1.322040 5.621455 11.238745 2.086609 12 C 2.430480 3.595003 3.343611 9.958938 3.466748 13 C 3.268469 4.342342 2.936242 9.932594 4.233662 14 C 4.599274 5.839083 2.466982 10.019229 5.691014 15 C 5.704423 6.833285 3.156349 10.327324 6.707203 16 C 4.710344 6.397638 1.304286 8.879959 5.967903 17 C 5.995930 8.001187 2.305011 7.760187 7.316398 18 C 5.206632 7.320429 1.376170 6.856126 6.510819 19 C 8.151960 10.289212 6.471225 1.163349 9.004515 20 C 5.574070 7.803835 2.454857 5.389472 6.796492 21 C 6.461080 8.718086 3.724412 4.831536 7.647002 22 C 7.173933 9.428377 4.867732 3.509040 8.249335 23 C 7.105550 9.309122 5.075067 2.592284 8.079718 24 C 6.307043 8.456116 4.238822 3.509311 7.275526 25 C 5.490918 7.664751 2.858259 4.832212 6.593672 26 C 3.957345 4.230387 4.394374 11.253225 4.541380 27 C 4.286136 4.257668 5.157088 11.402464 4.592526 28 C 5.350291 4.781252 6.512010 12.711433 5.402581 29 C 6.050934 5.254189 7.185996 13.809732 6.094695 30 C 5.823068 5.227687 6.663083 13.695350 6.055443 31 C 4.846166 4.735526 5.331358 12.482892 5.329182 32 H 2.100622 2.150663 6.334466 9.547253 1.081666 33 H 3.230931 2.150410 6.103748 12.181657 3.146732 34 H 3.242902 4.991453 1.871942 8.084210 4.357441 35 H 5.084452 6.085219 3.317764 10.924896 6.118986 36 H 6.859848 8.892869 3.349004 7.722095 8.169670 37 H 6.823232 9.041347 4.066006 5.637482 8.038996 38 H 7.994294 10.234717 5.828126 3.490078 9.040871 39 H 6.579640 8.605818 4.881068 3.490958 7.420376 40 H 5.109428 7.161598 2.511442 5.648274 6.179660 41 H 4.072366 4.328925 4.902360 10.586847 4.387627 42 H 6.988092 5.959740 8.262315 14.807611 6.902147 43 H 6.628176 5.917623 7.425747 14.614085 6.839538 44 H 3.262651 3.967576 4.052663 10.891570 4.125047 45 H 2.527278 4.201076 2.745473 9.134493 3.762561 46 H 5.591104 6.853004 2.959155 9.580244 6.575723 47 H 6.617684 7.836868 3.472868 10.541561 7.684961 48 H 6.029004 6.810042 4.157536 11.270985 6.880181 11 12 13 14 15 11 C 0.000000 12 C 2.515780 0.000000 13 C 3.324569 1.554223 0.000000 14 C 4.741737 2.544924 1.562861 0.000000 15 C 5.811112 3.913765 2.553549 1.532997 0.000000 16 C 5.413822 2.953152 2.505734 1.501883 2.481030 17 C 7.162699 4.732641 4.781316 3.914690 4.691841 18 C 6.619397 4.331689 4.226577 3.661960 4.345279 19 C 10.280547 8.883283 8.850663 8.888983 9.228027 20 C 7.320883 5.299320 5.225563 4.916105 5.463689 21 C 8.295189 6.323306 6.462126 6.129658 6.763747 22 C 9.166429 7.399318 7.522817 7.323887 7.871966 23 C 9.169125 7.597749 7.555085 7.514613 7.902894 24 C 8.297673 6.772548 6.532884 6.569572 6.831109 25 C 7.331418 5.582416 5.284247 5.209781 5.523509 26 C 3.187091 2.502825 1.520209 2.534754 3.001395 27 C 3.557424 3.558759 2.529379 3.631767 3.688126 28 C 4.185380 4.691575 3.804258 4.784192 4.697684 29 C 4.494190 5.048801 4.347016 5.135725 5.138176 30 C 4.200660 4.366724 3.844402 4.425718 4.666264 31 C 3.552009 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157553 6.595790 7.552561 33 H 1.080664 2.847616 3.526444 4.801392 5.821308 34 H 4.364487 2.663452 1.921354 2.472200 3.049021 35 H 4.863117 2.745083 2.170145 1.093045 2.158209 36 H 8.081068 5.685942 5.840139 4.953268 5.697655 37 H 8.534726 6.468569 6.753688 6.299225 7.052488 38 H 9.997875 8.253993 8.482741 8.257853 8.857756 39 H 8.554337 7.242171 6.880377 7.045085 7.164582 40 H 6.797902 5.117136 4.578717 4.582194 4.736017 41 H 3.863573 3.802578 2.722950 3.875160 3.838174 42 H 5.318200 6.093947 5.431337 6.189485 6.109513 43 H 4.864088 5.049453 4.694523 5.099557 5.379662 44 H 2.727927 1.090509 2.193505 2.811190 4.225851 45 H 3.309907 1.091116 2.181704 2.753182 4.188163 46 H 5.988314 4.210885 2.772384 2.166502 1.092398 47 H 6.772872 4.711519 3.507577 2.172282 1.092946 48 H 5.768975 4.233593 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226124 0.000000 21 C 4.716932 3.032161 2.500746 3.716799 1.403201 22 C 5.971902 4.410159 3.771769 2.451250 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797189 24 C 5.532188 4.942879 3.760028 2.451200 2.424731 25 C 4.148580 3.760439 2.481918 3.717154 1.402991 26 C 3.850544 6.217402 5.715614 10.202079 6.705112 27 C 4.868779 7.214312 6.515927 10.419089 7.308476 28 C 6.129097 8.515566 7.875228 11.751148 8.693061 29 C 6.577129 8.977058 8.523976 12.809309 9.494954 30 C 5.864785 8.201892 7.933825 12.641660 9.044856 31 C 4.514006 6.830163 6.574582 11.406434 7.713093 32 H 6.758554 7.926607 7.030988 8.800417 7.105307 33 H 5.676884 7.564105 7.156317 11.192934 8.008624 34 H 2.412662 4.131637 3.108428 7.020857 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824482 2.746879 2.727971 4.584405 2.163212 38 H 6.862383 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882386 4.631250 2.673440 3.409763 40 H 3.766952 4.026881 2.681383 4.593319 2.152995 41 H 4.889202 7.110274 6.236283 9.646882 6.839747 42 H 7.644922 10.048576 9.603941 13.824434 10.567570 43 H 6.510081 8.765705 8.639049 13.542103 9.826073 44 H 3.359340 5.080132 4.953225 9.799768 6.063435 45 H 2.559071 3.872517 3.486175 8.044685 4.415596 46 H 2.756284 4.797767 4.168816 8.517956 5.050227 47 H 2.702936 4.532664 4.420989 9.433000 5.596841 48 H 3.435156 5.726840 5.396893 10.189290 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403058 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968005 8.999675 8.949211 7.849416 6.649552 27 C 8.627002 9.520608 9.268622 8.057414 6.989154 28 C 10.013299 10.904912 10.627500 9.395506 8.354342 29 C 10.780217 11.772966 11.622263 10.444052 9.319497 30 C 10.267471 11.363580 11.376870 10.291336 9.073660 31 C 8.911904 10.034661 10.110766 9.076593 7.823979 32 H 7.864966 8.296950 8.020462 7.270306 6.782611 33 H 9.012695 9.970507 10.030204 9.139610 8.090958 34 H 5.029870 5.920579 5.767985 4.661196 3.470819 35 H 6.797956 8.064101 8.383661 7.524503 6.151327 36 H 2.940038 4.261532 5.278860 5.290427 4.290536 37 H 1.085434 2.135516 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413587 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395894 2.144952 1.084694 41 H 8.174323 8.951600 8.567900 7.305630 6.341094 42 H 11.858785 12.839073 12.658867 11.460845 10.359844 43 H 11.003313 12.152301 12.248399 11.207917 9.956673 44 H 7.009023 8.164346 8.484998 7.726758 6.498021 45 H 5.334369 6.431904 6.740048 6.042462 4.861807 46 H 6.414724 7.393661 7.255686 6.089244 4.861920 47 H 6.811113 7.960438 8.092363 7.110103 5.798283 48 H 7.818087 8.910456 8.888928 7.764461 6.488300 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507461 5.412438 6.187853 6.973190 7.047677 33 H 3.029287 3.508502 3.875968 3.858774 3.417015 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009111 5.062305 4.101967 36 H 7.271820 8.289981 9.586968 10.019023 9.199556 37 H 8.272389 9.073431 10.446814 11.099652 10.461947 38 H 9.975298 10.539656 11.924949 12.764282 12.310600 39 H 8.075280 8.096880 9.379046 10.520076 10.510188 40 H 5.840302 6.067413 7.410447 8.422159 8.265149 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907892 4.960292 4.030878 45 H 3.453173 4.465114 5.683959 6.108613 5.413789 46 H 3.330035 3.685491 4.786089 5.491249 5.257745 47 H 4.009212 4.748954 5.679615 6.002476 5.433566 48 H 2.665093 3.207614 3.966940 4.283544 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363955 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985339 4.936052 0.000000 35 H 2.822181 7.099970 4.713917 3.478380 0.000000 36 H 7.829338 8.731684 8.488311 5.171527 5.219349 37 H 9.082492 8.325377 9.186861 5.558760 6.815437 38 H 10.966890 9.045854 10.806745 6.942845 8.936768 39 H 9.374304 7.323399 9.420839 4.961533 8.060672 40 H 7.073774 6.435326 7.515548 2.703048 5.604239 41 H 3.371247 5.057753 4.093694 3.176216 4.531415 42 H 3.392061 7.730325 4.620831 6.934219 6.071492 43 H 2.137772 7.852135 3.940485 6.552809 4.572807 44 H 2.797306 5.163311 2.684356 3.641833 2.564986 45 H 4.096395 4.613524 3.793071 2.552803 3.055597 46 H 4.260118 7.310132 6.158530 2.615644 3.063795 47 H 4.433353 8.529830 6.745886 3.862470 2.517341 48 H 3.079645 7.765038 5.621498 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304207 4.963918 4.307886 0.000000 40 H 4.757359 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732061 9.991662 7.243279 5.377484 42 H 11.087155 12.184175 13.834871 11.494637 9.442882 43 H 9.714906 11.114585 13.068615 11.478545 9.188245 44 H 5.966048 7.011639 8.965320 8.253365 6.074645 45 H 4.771281 5.428317 7.243970 6.627337 4.575141 46 H 5.814002 6.860871 8.424755 6.308706 3.967795 47 H 5.432685 7.011842 8.900481 7.515400 5.117051 48 H 6.732075 8.111644 9.907446 8.018086 5.634642 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956904 4.509779 0.000000 45 H 4.539680 7.164241 6.067642 1.773169 0.000000 46 H 3.523836 6.455166 6.092778 4.758812 4.400522 47 H 4.916975 6.925724 6.014431 4.911445 4.844894 48 H 3.563070 5.188430 4.586211 4.420229 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675676837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131614211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000029 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000184 -0.000003071 -0.000001859 2 9 -0.000000339 -0.000001654 -0.000000985 3 9 0.000002293 0.000002611 0.000001172 4 8 0.000000674 0.000000771 0.000000058 5 7 -0.000002236 0.000001119 0.000000601 6 7 -0.000001836 0.000001345 0.000001333 7 7 -0.000002933 0.000002128 0.000001773 8 7 0.000000205 -0.000000833 -0.000000678 9 7 0.000000026 0.000002022 0.000001127 10 6 -0.000002680 0.000002178 0.000002189 11 6 -0.000002509 0.000001045 0.000001300 12 6 -0.000001531 -0.000000705 -0.000000130 13 6 0.000000284 0.000000039 -0.000000246 14 6 0.000000739 -0.000001384 -0.000000859 15 6 0.000002333 -0.000000925 -0.000000942 16 6 0.000000399 -0.000001736 -0.000001194 17 6 -0.000000520 -0.000002433 -0.000001711 18 6 0.000000134 -0.000001470 -0.000000746 19 6 0.000000225 0.000001347 0.000000964 20 6 0.000000054 -0.000000690 -0.000000286 21 6 -0.000000725 -0.000000988 -0.000000786 22 6 -0.000000325 -0.000000536 -0.000000219 23 6 -0.000000190 0.000000807 0.000000507 24 6 0.000000738 0.000001096 0.000000594 25 6 0.000000753 0.000000355 0.000000159 26 6 0.000000428 0.000000197 0.000000103 27 6 0.000001375 0.000001253 0.000000459 28 6 0.000001107 0.000001608 0.000001107 29 6 0.000001247 0.000000888 0.000000206 30 6 0.000000604 -0.000000255 -0.000000273 31 6 -0.000000151 -0.000000488 -0.000000163 32 1 -0.000002969 0.000003101 0.000002457 33 1 -0.000002263 0.000000717 0.000000912 34 1 0.000000632 0.000000247 0.000000476 35 1 0.000000299 -0.000001936 -0.000001358 36 1 -0.000000595 -0.000003175 -0.000001829 37 1 -0.000001308 -0.000001842 -0.000000959 38 1 -0.000001218 -0.000000666 -0.000000223 39 1 0.000001354 0.000001902 0.000001009 40 1 0.000001304 0.000000707 0.000000167 41 1 0.000001425 0.000001858 0.000000906 42 1 0.000001337 0.000001147 0.000000526 43 1 0.000000116 -0.000000811 -0.000000545 44 1 -0.000001876 -0.000000970 -0.000000482 45 1 -0.000001710 -0.000000517 0.000000002 46 1 0.000002707 -0.000000440 -0.000000775 47 1 0.000002700 -0.000001997 -0.000001751 48 1 0.000002604 -0.000000965 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000001351 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 0.000000082 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= -1.82D-12 DEPred=-1.99D-11 R= 9.16D-02 Trust test= 9.16D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00335 0.00468 0.00691 Eigenvalues --- 0.00879 0.00973 0.01511 0.01618 0.01656 Eigenvalues --- 0.01814 0.01903 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02319 0.02456 Eigenvalues --- 0.02493 0.02621 0.03180 0.03439 0.04681 Eigenvalues --- 0.04845 0.04908 0.05273 0.05524 0.05560 Eigenvalues --- 0.05638 0.06063 0.06329 0.06711 0.07264 Eigenvalues --- 0.07372 0.08473 0.08506 0.09366 0.12743 Eigenvalues --- 0.15042 0.15716 0.15819 0.15921 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16042 0.16115 0.16165 0.17008 0.18562 Eigenvalues --- 0.19305 0.20743 0.21366 0.22014 0.22179 Eigenvalues --- 0.22713 0.22974 0.23438 0.23748 0.23987 Eigenvalues --- 0.24429 0.24740 0.24940 0.24977 0.25080 Eigenvalues --- 0.25220 0.25558 0.25823 0.25998 0.27773 Eigenvalues --- 0.28006 0.29207 0.29791 0.30280 0.30631 Eigenvalues --- 0.31953 0.33709 0.34392 0.34457 0.34582 Eigenvalues --- 0.34604 0.34849 0.34895 0.34979 0.35302 Eigenvalues --- 0.35366 0.35390 0.35421 0.35431 0.35463 Eigenvalues --- 0.35666 0.35918 0.36075 0.36747 0.37136 Eigenvalues --- 0.41126 0.41479 0.42124 0.42307 0.42929 Eigenvalues --- 0.43276 0.43764 0.45382 0.46367 0.46581 Eigenvalues --- 0.46806 0.46998 0.47264 0.47405 0.47775 Eigenvalues --- 0.48193 0.48295 0.49520 0.51631 0.52277 Eigenvalues --- 0.53334 0.54203 0.54982 0.56245 0.59550 Eigenvalues --- 0.63884 0.67583 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.90528661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38775886D-03 Quartic linear search produced a step of -0.42296. Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 -0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 -0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 -0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 -0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 -0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 -0.00000 0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 -0.00000 -0.00000 -0.00000 2.25110 A6 1.78641 -0.00000 -0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 -0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 -0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 0.00000 1.86639 A18 1.93474 -0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 -0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 -0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 -0.00000 0.00000 -0.00000 1.93973 A28 1.91418 0.00000 -0.00000 0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 -0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 -0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 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3.13451 D28 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D29 -3.13811 0.00000 -0.00000 0.00000 0.00000 -3.13811 D30 0.94434 0.00000 0.00001 -0.00000 0.00000 0.94435 D31 3.06664 0.00000 0.00001 -0.00000 0.00000 3.06665 D32 -1.10345 0.00000 0.00001 -0.00000 0.00000 -1.10345 D33 3.06523 -0.00000 0.00000 -0.00000 -0.00000 3.06523 D34 -1.09566 0.00000 0.00000 -0.00000 0.00000 -1.09566 D35 1.01743 0.00000 0.00000 -0.00000 -0.00000 1.01743 D36 -1.11975 -0.00000 0.00000 -0.00000 0.00000 -1.11975 D37 1.00255 0.00000 0.00000 -0.00000 0.00000 1.00255 D38 3.11564 0.00000 0.00000 -0.00000 0.00000 3.11564 D39 -1.04043 0.00000 0.00000 -0.00000 0.00000 -1.04043 D40 1.07892 0.00000 0.00000 -0.00000 0.00000 1.07892 D41 -3.13810 0.00000 0.00000 -0.00000 0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03262 0.00000 0.00000 -0.00000 0.00000 1.03262 D46 -3.13122 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0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 -0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 -0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 -0.00000 0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.950649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984241 6.706258 2 9 0 -2.014387 10.796725 2.824221 3 9 0 2.463621 9.476463 0.054182 4 8 0 1.049203 8.394199 4.507262 5 7 0 1.083073 11.159934 5.095578 6 7 0 2.108599 10.875446 5.924769 7 7 0 2.701086 12.489772 4.454113 8 7 0 -0.529424 7.361506 6.476580 9 7 0 3.815011 4.264375 11.912645 10 6 0 3.051123 11.699758 5.501950 11 6 0 1.454301 12.114804 4.224517 12 6 0 -0.144478 10.404089 5.144574 13 6 0 -0.084112 9.167656 4.204788 14 6 0 -1.387662 8.321993 4.372563 15 6 0 -1.376618 7.099730 3.447343 16 6 0 -1.519677 7.874211 5.800048 17 6 0 -2.201422 7.296692 8.061919 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016118 4.736581 11.211096 20 6 0 0.111776 6.450669 8.664172 21 6 0 -0.089862 6.417334 10.052409 22 6 0 0.857270 5.852908 10.892009 23 6 0 2.034557 5.316123 10.349397 24 6 0 2.251899 5.351157 8.964622 25 6 0 1.295189 5.914890 8.134210 26 6 0 0.062796 9.644541 2.768811 27 6 0 1.203580 9.323560 2.033314 28 6 0 1.350473 9.800568 0.738701 29 6 0 0.394056 10.599759 0.128395 30 6 0 -0.749458 10.926334 0.851612 31 6 0 -0.894101 10.448239 2.145015 32 1 0 4.024326 11.735859 5.972666 33 1 0 0.793156 12.501541 3.462181 34 1 0 0.850100 7.942045 5.352276 35 1 0 -2.242520 8.956707 4.125369 36 1 0 -2.739553 7.104372 8.979585 37 1 0 -0.985704 6.851868 10.484628 38 1 0 0.697478 5.832459 11.965091 39 1 0 3.163891 4.934807 8.549113 40 1 0 1.454619 5.937161 7.061528 41 1 0 1.972559 8.706196 2.480952 42 1 0 0.543249 10.955753 -0.885256 43 1 0 -1.529954 11.547882 0.425554 44 1 0 -0.974889 11.057117 4.874051 45 1 0 -0.276507 10.078920 6.177709 46 1 0 -0.498341 6.482906 3.651038 47 1 0 -2.273703 6.494708 3.601347 48 1 0 -1.346473 7.412728 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414214 3.858140 5.491417 2.827818 0.000000 6 N 5.917868 5.159323 6.045411 3.047660 1.349146 7 N 7.604114 5.268647 5.338147 4.416476 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351479 9 N 9.344856 12.619546 13.023643 8.918791 10.073957 10 C 7.198371 5.800439 5.913237 3.990465 2.080810 11 C 6.559033 3.966101 5.036990 3.753259 1.344743 12 C 4.052480 3.005788 5.794374 2.422952 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985707 5.900305 2.441653 3.831604 15 C 3.744799 3.802999 5.648880 2.946809 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250478 17 C 1.714943 6.302276 9.520393 4.940310 5.874667 18 C 2.541743 6.310381 8.754561 4.026057 5.293257 19 C 8.184123 11.505260 12.134598 7.885956 9.077207 20 C 3.979970 7.583786 9.424359 4.683586 5.987943 21 C 4.700468 8.667732 10.763044 5.996175 6.959757 22 C 6.075079 9.888222 11.539888 6.874590 7.862196 23 C 6.759611 10.151809 11.112335 6.676527 7.915684 24 C 6.290315 9.249861 9.821350 5.529433 7.076548 25 C 4.973016 7.936094 8.907126 4.400254 6.065374 26 C 5.254806 2.375982 3.627868 2.357661 2.958247 27 C 6.423556 3.626439 2.351181 2.647256 3.572709 28 C 7.602491 4.082157 1.346369 4.033695 4.571844 29 C 7.848440 3.620342 2.355929 4.946534 5.045934 30 C 6.926564 2.346919 3.614125 4.796943 4.628605 31 C 5.593918 1.355657 4.073110 3.684525 3.622368 32 H 7.993130 6.874644 6.524502 4.708021 3.122810 33 H 6.729310 3.345997 4.853454 4.245941 2.133529 34 H 4.077173 4.769230 5.746973 0.978843 3.236508 35 H 2.858949 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214419 10.600126 6.001666 6.793053 37 H 4.426901 8.677668 11.295157 6.499887 7.202856 38 H 6.776670 10.749589 12.580453 7.893379 8.701775 39 H 7.115667 9.692835 9.658203 5.725021 7.416800 40 H 4.911204 7.321485 7.915027 3.567306 5.592885 41 H 6.561677 4.514852 2.593004 2.248525 3.694358 42 H 8.887260 4.508549 2.599744 5.991394 6.008616 43 H 7.368478 2.559788 4.514127 5.766984 5.365402 44 H 4.108800 2.313043 6.128047 3.364909 2.072402 45 H 3.472712 3.844653 6.735640 2.717754 2.046474 46 H 4.221843 4.646618 5.538229 2.604046 5.144138 47 H 3.518538 4.379329 6.626876 3.933249 5.938434 48 H 4.646055 3.475217 4.927551 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428480 6.389498 0.000000 9 N 9.081451 11.159197 7.616898 0.000000 10 C 1.321597 1.358164 5.708823 9.847104 0.000000 11 C 2.203400 1.322040 5.621458 11.238750 2.086609 12 C 2.430481 3.595003 3.343611 9.958937 3.466748 13 C 3.268465 4.342344 2.936242 9.932592 4.233659 14 C 4.599273 5.839083 2.466981 10.019227 5.691013 15 C 5.704420 6.833286 3.156348 10.327322 6.707202 16 C 4.710346 6.397639 1.304286 8.879958 5.967905 17 C 5.995929 8.001182 2.305011 7.760187 7.316397 18 C 5.206633 7.320430 1.376170 6.856126 6.510821 19 C 8.151963 10.289219 6.471224 1.163349 9.004522 20 C 5.574072 7.803838 2.454857 5.389472 6.796495 21 C 6.461069 8.718074 3.724411 4.831536 7.646992 22 C 7.173923 9.428368 4.867731 3.509041 8.249326 23 C 7.105553 9.309128 5.075067 2.592284 8.079725 24 C 6.307060 8.456139 4.238822 3.509310 7.275548 25 C 5.490936 7.664772 2.858260 4.832212 6.593694 26 C 3.957336 4.230384 4.394374 11.253222 4.541372 27 C 4.286121 4.257662 5.157089 11.402460 4.592512 28 C 5.350273 4.781240 6.512011 12.711428 5.402562 29 C 6.050919 5.254176 7.185997 13.809728 6.094677 30 C 5.823058 5.227677 6.663083 13.695346 6.055431 31 C 4.846159 4.735521 5.331357 12.482889 5.329175 32 H 2.100622 2.150663 6.334472 9.547263 1.081666 33 H 3.230931 2.150410 6.103752 12.181660 3.146732 34 H 3.242902 4.991460 1.871943 8.084206 4.357444 35 H 5.084450 6.085216 3.317764 10.924895 6.118984 36 H 6.859845 8.892862 3.349004 7.722094 8.169667 37 H 6.823211 9.041322 4.066003 5.637483 8.038974 38 H 7.994277 10.234699 5.828124 3.490079 9.040854 39 H 6.579667 8.605854 4.881070 3.490957 7.420411 40 H 5.109459 7.161634 2.511444 5.648274 6.179696 41 H 4.072349 4.328921 4.902362 10.586843 4.387612 42 H 6.988076 5.959726 8.262316 14.807607 6.902128 43 H 6.628168 5.917613 7.425747 14.614081 6.839527 44 H 3.262654 3.967573 4.052663 10.891569 4.125047 45 H 2.527284 4.201077 2.745475 9.134492 3.762564 46 H 5.591100 6.853007 2.959154 9.580242 6.575722 47 H 6.617683 7.836869 3.472867 10.541560 7.684960 48 H 6.028998 6.810042 4.157535 11.270983 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413822 2.953151 2.505734 1.501883 2.481029 17 C 7.162692 4.732634 4.781313 3.914690 4.691844 18 C 6.619395 4.331686 4.226575 3.661960 4.345281 19 C 10.280551 8.883282 8.850660 8.888982 9.228025 20 C 7.320883 5.299317 5.225561 4.916104 5.463689 21 C 8.295175 6.323294 6.462118 6.129655 6.763749 22 C 9.166418 7.399307 7.522810 7.323884 7.871967 23 C 9.169128 7.597747 7.555083 7.514612 7.902893 24 C 8.297690 6.772555 6.532888 6.569572 6.831105 25 C 7.331435 5.582425 5.284251 5.209782 5.523506 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557425 3.558755 2.529378 3.631770 3.688132 28 C 4.185377 4.691571 3.804257 4.784195 4.697690 29 C 4.494185 5.048798 4.347016 5.135728 5.138181 30 C 4.200655 4.366722 3.844402 4.425719 4.666266 31 C 3.552007 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526451 4.801394 5.821314 34 H 4.364495 2.663454 1.921355 2.472201 3.049022 35 H 4.863115 2.745082 2.170145 1.093045 2.158209 36 H 8.081059 5.685935 5.840136 4.953268 5.697659 37 H 8.534700 6.468548 6.753675 6.299221 7.052491 38 H 9.997856 8.253977 8.482731 8.257850 8.857758 39 H 8.554367 7.242185 6.880385 7.045086 7.164577 40 H 6.797934 5.117154 4.578728 4.582196 4.736011 41 H 3.863576 3.802574 2.722950 3.875163 3.838181 42 H 5.318195 6.093944 5.431337 6.189488 6.109518 43 H 4.864082 5.049451 4.694523 5.099557 5.379663 44 H 2.727922 1.090509 2.193504 2.811188 4.225848 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988319 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233591 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214312 6.515927 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933824 12.641657 9.044854 31 C 4.514005 6.830160 6.574580 11.406431 7.713091 32 H 6.758557 7.926608 7.030992 8.800427 7.105314 33 H 5.676884 7.564095 7.156314 11.192937 8.008623 34 H 2.412663 4.131637 3.108427 7.020854 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746882 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882384 4.631249 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593320 2.152995 41 H 4.889204 7.110275 6.236283 9.646879 6.839746 42 H 7.644924 10.048576 9.603941 13.824431 10.567569 43 H 6.510081 8.765702 8.639047 13.542101 9.826071 44 H 3.359339 5.080125 4.953222 9.799767 6.063433 45 H 2.559071 3.872510 3.486172 8.044685 4.415594 46 H 2.756284 4.797770 4.168818 8.517954 5.050228 47 H 2.702937 4.532670 4.420992 9.433000 5.596842 48 H 3.435155 5.726843 5.396894 10.189288 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999667 8.949208 7.849419 6.649556 27 C 8.626994 9.520600 9.268619 8.057418 6.989160 28 C 10.013291 10.904904 10.627497 9.395510 8.354347 29 C 10.780210 11.772958 11.622261 10.444056 9.319502 30 C 10.267464 11.363573 11.376868 10.291339 9.073664 31 C 8.911896 10.034654 10.110764 9.076596 7.823983 32 H 7.864958 8.296945 8.020472 7.270331 6.782635 33 H 9.012681 9.970495 10.030207 9.139627 8.090974 34 H 5.029863 5.920572 5.767982 4.661199 3.470823 35 H 6.797953 8.064098 8.383660 7.524504 6.151328 36 H 2.940040 4.261533 5.278858 5.290423 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174316 8.951592 8.567897 7.305634 6.341100 42 H 11.858777 12.839065 12.658864 11.460849 10.359849 43 H 11.003305 12.152293 12.248396 11.207920 9.956676 44 H 7.009012 8.164337 8.484997 7.726765 6.498029 45 H 5.334356 6.431893 6.740047 6.042471 4.861818 46 H 6.414726 7.393662 7.255685 6.089241 4.861916 47 H 6.811120 7.960443 8.092363 7.110098 5.798278 48 H 7.818088 8.910457 8.888926 7.764459 6.488297 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507451 5.412419 6.187829 6.973169 7.047662 33 H 3.029297 3.508514 3.875978 3.858780 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271818 8.289980 9.586968 10.019023 9.199555 37 H 8.272377 9.073419 10.446801 11.099640 10.461935 38 H 9.975288 10.539645 11.924937 12.764270 12.310589 39 H 8.075288 8.096889 9.379054 10.520084 10.510196 40 H 5.840313 6.067425 7.410459 8.422170 8.265159 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960286 4.030873 45 H 3.453172 4.465113 5.683956 6.108611 5.413788 46 H 3.330036 3.685496 4.786095 5.491254 5.257746 47 H 4.009214 4.748960 5.679622 6.002481 5.433569 48 H 2.665094 3.207620 3.966948 4.283551 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363945 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985341 4.936063 0.000000 35 H 2.822181 7.099968 4.713915 3.478381 0.000000 36 H 7.829336 8.731684 8.488299 5.171525 5.219349 37 H 9.082480 8.325357 9.186834 5.558750 6.815432 38 H 10.966880 9.045839 10.806724 6.942836 8.936764 39 H 9.374311 7.323438 9.420867 4.961540 8.060674 40 H 7.073784 6.435364 7.515578 2.703062 5.604242 41 H 3.371247 5.057733 4.093708 3.176216 4.531418 42 H 3.392062 7.730301 4.620835 6.934220 6.071495 43 H 2.137771 7.852121 3.940484 6.552809 4.572807 44 H 2.797302 5.163312 2.684348 3.641834 2.564983 45 H 4.096394 4.613529 3.793068 2.552806 3.055596 46 H 4.260118 7.310130 6.158539 2.615644 3.063795 47 H 4.433353 8.529829 6.745890 3.862471 2.517342 48 H 3.079645 7.765032 5.621505 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732050 9.991651 7.243289 5.377499 42 H 11.087155 12.184163 13.834860 11.494646 9.442893 43 H 9.714904 11.114573 13.068604 11.478552 9.188254 44 H 5.966041 7.011619 8.965305 8.253378 6.074661 45 H 4.771273 5.428295 7.243954 6.627352 4.575162 46 H 5.814006 6.860876 8.424758 6.308700 3.967787 47 H 5.432693 7.011852 8.900489 7.515391 5.117040 48 H 6.732079 8.111646 9.907447 8.018082 5.634638 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956898 4.509775 0.000000 45 H 4.539679 7.164238 6.067640 1.773169 0.000000 46 H 3.523843 6.455171 6.092779 4.758809 4.400523 47 H 4.916982 6.925731 6.014432 4.911442 4.844895 48 H 3.563077 5.188437 4.586212 4.420225 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678757048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134694214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2239 199. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000211 -0.000002998 -0.000001876 2 9 -0.000000474 -0.000001590 -0.000000948 3 9 0.000002146 0.000002622 0.000001274 4 8 0.000000585 0.000000772 0.000000340 5 7 -0.000001987 0.000000691 0.000000814 6 7 -0.000002255 0.000001423 0.000001271 7 7 -0.000002778 0.000002211 0.000001831 8 7 0.000000428 -0.000000869 -0.000000633 9 7 0.000000167 0.000001945 0.000001271 10 6 -0.000002749 0.000002242 0.000001991 11 6 -0.000002463 0.000001127 0.000001218 12 6 -0.000001402 -0.000000346 0.000000047 13 6 0.000000187 -0.000000159 -0.000000102 14 6 0.000000726 -0.000001299 -0.000000966 15 6 0.000002303 -0.000001112 -0.000001128 16 6 0.000000370 -0.000001639 -0.000001103 17 6 -0.000000418 -0.000002563 -0.000001576 18 6 0.000000048 -0.000001374 -0.000000924 19 6 -0.000000105 0.000001520 0.000000668 20 6 0.000000020 -0.000000685 -0.000000425 21 6 -0.000000684 -0.000001033 -0.000000518 22 6 -0.000000514 -0.000000476 -0.000000160 23 6 0.000000122 0.000000667 0.000000512 24 6 0.000000792 0.000001094 0.000000684 25 6 0.000000810 0.000000341 0.000000111 26 6 0.000000503 0.000000170 0.000000011 27 6 0.000001184 0.000001274 0.000000595 28 6 0.000001435 0.000001585 0.000000785 29 6 0.000001119 0.000000873 0.000000332 30 6 0.000000461 -0.000000213 -0.000000206 31 6 0.000000127 -0.000000553 -0.000000360 32 1 -0.000002994 0.000003064 0.000002486 33 1 -0.000002285 0.000000699 0.000000849 34 1 0.000000544 0.000000440 0.000000197 35 1 0.000000350 -0.000002007 -0.000001338 36 1 -0.000000695 -0.000003165 -0.000001862 37 1 -0.000001311 -0.000001885 -0.000000972 38 1 -0.000001251 -0.000000683 -0.000000243 39 1 0.000001352 0.000001949 0.000000980 40 1 0.000001324 0.000000724 0.000000206 41 1 0.000001452 0.000001843 0.000000915 42 1 0.000001365 0.000001146 0.000000482 43 1 0.000000151 -0.000000813 -0.000000544 44 1 -0.000001837 -0.000001060 -0.000000331 45 1 -0.000001705 -0.000000568 -0.000000090 46 1 0.000002716 -0.000000437 -0.000000760 47 1 0.000002729 -0.000001932 -0.000001728 48 1 0.000002602 -0.000000962 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000026 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= 3.27D-11 DEPred=-1.95D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00275 0.00313 0.00442 0.00751 Eigenvalues --- 0.00871 0.00970 0.01513 0.01610 0.01656 Eigenvalues --- 0.01814 0.01902 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02156 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02292 0.02317 0.02458 Eigenvalues --- 0.02492 0.02600 0.03181 0.03438 0.04679 Eigenvalues --- 0.04843 0.04894 0.05278 0.05531 0.05572 Eigenvalues --- 0.05639 0.06070 0.06308 0.06743 0.07325 Eigenvalues --- 0.07381 0.08473 0.08507 0.09382 0.12777 Eigenvalues --- 0.15302 0.15777 0.15845 0.15935 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16020 Eigenvalues --- 0.16051 0.16115 0.16198 0.17142 0.18594 Eigenvalues --- 0.19364 0.20735 0.21424 0.22018 0.22198 Eigenvalues --- 0.22690 0.22975 0.23462 0.23744 0.24001 Eigenvalues --- 0.24421 0.24740 0.24940 0.24979 0.25080 Eigenvalues --- 0.25223 0.25545 0.25818 0.26016 0.27923 Eigenvalues --- 0.27936 0.29205 0.29803 0.30285 0.30654 Eigenvalues --- 0.32015 0.33701 0.34399 0.34458 0.34583 Eigenvalues --- 0.34606 0.34851 0.34899 0.34987 0.35304 Eigenvalues --- 0.35366 0.35391 0.35426 0.35434 0.35466 Eigenvalues --- 0.35668 0.35917 0.36082 0.36748 0.37140 Eigenvalues --- 0.41045 0.41482 0.42307 0.42331 0.42951 Eigenvalues --- 0.43230 0.43826 0.45382 0.46506 0.46625 Eigenvalues --- 0.46816 0.47038 0.47286 0.47468 0.47778 Eigenvalues --- 0.48281 0.48307 0.49517 0.51797 0.52509 Eigenvalues --- 0.53421 0.54251 0.54980 0.56243 0.59611 Eigenvalues --- 0.63999 0.67623 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.02900737D-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= 2.22978821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82667 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.151079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984244 6.706260 2 9 0 -2.014385 10.796724 2.824221 3 9 0 2.463626 9.476462 0.054186 4 8 0 1.049204 8.394199 4.507265 5 7 0 1.083072 11.159939 5.095574 6 7 0 2.108605 10.875451 5.924755 7 7 0 2.701075 12.489786 4.454101 8 7 0 -0.529424 7.361505 6.476582 9 7 0 3.815007 4.264365 11.912645 10 6 0 3.051123 11.699769 5.501931 11 6 0 1.454289 12.114815 4.224514 12 6 0 -0.144476 10.404090 5.144576 13 6 0 -0.084110 9.167656 4.204791 14 6 0 -1.387661 8.321994 4.372565 15 6 0 -1.376615 7.099731 3.447346 16 6 0 -1.519676 7.874212 5.800051 17 6 0 -2.201422 7.296693 8.061921 18 6 0 -0.888165 7.035728 7.764611 19 6 0 3.016114 4.736572 11.211095 20 6 0 0.111775 6.450667 8.664174 21 6 0 -0.089862 6.417332 10.052411 22 6 0 0.857269 5.852905 10.892010 23 6 0 2.034554 5.316117 10.349398 24 6 0 2.251895 5.351150 8.964622 25 6 0 1.295186 5.914885 8.134211 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203583 9.323560 2.033318 28 6 0 1.350477 9.800567 0.738704 29 6 0 0.394060 10.599757 0.128397 30 6 0 -0.749455 10.926331 0.851613 31 6 0 -0.894098 10.448238 2.145015 32 1 0 4.024330 11.735871 5.972640 33 1 0 0.793137 12.501554 3.462185 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956707 4.125370 36 1 0 -2.739554 7.104372 8.979587 37 1 0 -0.985703 6.851869 10.484631 38 1 0 0.697477 5.832456 11.965093 39 1 0 3.163886 4.934797 8.549113 40 1 0 1.454616 5.937155 7.061528 41 1 0 1.972563 8.706196 2.480956 42 1 0 0.543254 10.955751 -0.885254 43 1 0 -1.529951 11.547879 0.425554 44 1 0 -0.974890 11.057115 4.874055 45 1 0 -0.276501 10.078922 6.177711 46 1 0 -0.498339 6.482906 3.651042 47 1 0 -2.273700 6.494708 3.601350 48 1 0 -1.346470 7.412728 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622002 4.241503 4.796019 0.000000 5 N 5.414216 3.858135 5.491413 2.827821 0.000000 6 N 5.917876 5.159318 6.045395 3.047658 1.349146 7 N 7.604116 5.268636 5.338142 4.416485 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351486 9 N 9.344855 12.619547 13.023641 8.918791 10.073970 10 C 7.198378 5.800431 5.913221 3.990468 2.080810 11 C 6.559032 3.966092 5.036994 3.753268 1.344743 12 C 4.052480 3.005789 5.794373 2.422953 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744800 3.802999 5.648880 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302278 9.520393 4.940310 5.874673 18 C 2.541743 6.310382 8.754561 4.026058 5.293265 19 C 8.184123 11.505261 12.134596 7.885956 9.077219 20 C 3.979970 7.583787 9.424359 4.683586 5.987952 21 C 4.700469 8.667733 10.763043 5.996175 6.959765 22 C 6.075079 9.888224 11.539887 6.874590 7.862206 23 C 6.759611 10.151811 11.112334 6.676527 7.915696 24 C 6.290315 9.249863 9.821350 5.529435 7.076562 25 C 4.973016 7.936096 8.907126 4.400255 6.065386 26 C 5.254807 2.375982 3.627868 2.357661 2.958244 27 C 6.423556 3.626439 2.351181 2.647255 3.572705 28 C 7.602492 4.082157 1.346370 4.033694 4.571839 29 C 7.848440 3.620342 2.355929 4.946533 5.045928 30 C 6.926564 2.346919 3.614125 4.796943 4.628599 31 C 5.593918 1.355657 4.073110 3.684525 3.622363 32 H 7.993140 6.874636 6.524479 4.708021 3.122810 33 H 6.729304 3.345986 4.853470 4.245954 2.133529 34 H 4.077173 4.769230 5.746973 0.978843 3.236514 35 H 2.858950 2.265104 6.244396 3.361204 4.105493 36 H 2.451056 7.214421 10.600126 6.001666 6.793059 37 H 4.426902 8.677670 11.295156 6.499886 7.202863 38 H 6.776670 10.749591 12.580452 7.893379 8.701784 39 H 7.115667 9.692837 9.658203 5.725022 7.416814 40 H 4.911203 7.321487 7.915027 3.567308 5.592898 41 H 6.561677 4.514852 2.593004 2.248524 3.694357 42 H 8.887260 4.508549 2.599745 5.991394 6.008610 43 H 7.368478 2.559787 4.514127 5.766984 5.365395 44 H 4.108794 2.313044 6.128050 3.364909 2.072402 45 H 3.472716 3.844656 6.735638 2.717752 2.046474 46 H 4.221843 4.646618 5.538230 2.604045 5.144140 47 H 3.518539 4.379329 6.626876 3.933248 5.938435 48 H 4.646056 3.475217 4.927551 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389508 0.000000 9 N 9.081469 11.159223 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847131 0.000000 11 C 2.203400 1.322040 5.621465 11.238768 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268462 4.342345 2.936242 9.932592 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704418 6.833287 3.156347 10.327319 6.707200 16 C 4.710352 6.397644 1.304286 8.879957 5.967912 17 C 5.995942 8.001190 2.305011 7.760187 7.316410 18 C 5.206647 7.320441 1.376170 6.856126 6.510836 19 C 8.151981 10.289244 6.471223 1.163349 9.004548 20 C 5.574089 7.803855 2.454857 5.389471 6.796515 21 C 6.461086 8.718090 3.724410 4.831536 7.647012 22 C 7.173942 9.428387 4.867731 3.509040 8.249349 23 C 7.105571 9.309152 5.075067 2.592284 8.079750 24 C 6.307078 8.456163 4.238822 3.509310 7.275573 25 C 5.490953 7.664794 2.858260 4.832212 6.593716 26 C 3.957327 4.230380 4.394375 11.253222 4.541363 27 C 4.286108 4.257659 5.157089 11.402460 4.592500 28 C 5.350258 4.781233 6.512011 12.711427 5.402546 29 C 6.050905 5.254164 7.185997 13.809727 6.094660 30 C 5.823047 5.227664 6.663083 13.695347 6.055416 31 C 4.846150 4.735511 5.331357 12.482889 5.329164 32 H 2.100622 2.150663 6.334485 9.547296 1.081666 33 H 3.230931 2.150410 6.103757 12.181676 3.146732 34 H 3.242906 4.991471 1.871943 8.084206 4.357452 35 H 5.084451 6.085213 3.317764 10.924895 6.118982 36 H 6.859860 8.892870 3.349004 7.722093 8.169682 37 H 6.823227 9.041334 4.066002 5.637483 8.038992 38 H 7.994295 10.234717 5.828124 3.490079 9.040877 39 H 6.579684 8.605881 4.881070 3.490957 7.420437 40 H 5.109474 7.161656 2.511444 5.648274 6.179717 41 H 4.072337 4.328924 4.902362 10.586841 4.387603 42 H 6.988061 5.959712 8.262316 14.807607 6.902109 43 H 6.628157 5.917597 7.425747 14.614082 6.839511 44 H 3.262655 3.967572 4.052661 10.891570 4.125048 45 H 2.527286 4.201077 2.745478 9.134493 3.762566 46 H 5.591099 6.853011 2.959152 9.580238 6.575723 47 H 6.617683 7.836870 3.472866 10.541556 7.684960 48 H 6.028994 6.810040 4.157533 11.270980 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953152 2.505734 1.501883 2.481029 17 C 7.162695 4.732636 4.781314 3.914690 4.691844 18 C 6.619403 4.331688 4.226575 3.661960 4.345279 19 C 10.280568 8.883285 8.850661 8.888981 9.228022 20 C 7.320894 5.299320 5.225562 4.916104 5.463687 21 C 8.295185 6.323296 6.462119 6.129655 6.763748 22 C 9.166431 7.399310 7.522810 7.323884 7.871965 23 C 9.169144 7.597751 7.555084 7.514611 7.902890 24 C 8.297708 6.772559 6.532889 6.569572 6.831102 25 C 7.331451 5.582429 5.284253 5.209782 5.523503 26 C 3.187093 2.502824 1.520208 2.534755 3.001396 27 C 3.557429 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691570 3.804257 4.784195 4.697690 29 C 4.494181 5.048798 4.347016 5.135728 5.138181 30 C 4.200648 4.366722 3.844402 4.425719 4.666266 31 C 3.552001 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157548 6.595789 7.552556 33 H 1.080664 2.847615 3.526457 4.801395 5.821317 34 H 4.364506 2.663455 1.921355 2.472201 3.049020 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081062 5.685937 5.840137 4.953269 5.697658 37 H 8.534706 6.468549 6.753675 6.299221 7.052490 38 H 9.997867 8.253979 8.482731 8.257849 8.857756 39 H 8.554387 7.242189 6.880386 7.045086 7.164574 40 H 6.797951 5.117159 4.578730 4.582196 4.736007 41 H 3.863584 3.802573 2.722949 3.875164 3.838181 42 H 5.318190 6.093944 5.431337 6.189488 6.109518 43 H 4.864072 5.049451 4.694523 5.099557 5.379662 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181705 2.753185 4.188165 46 H 5.988324 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850545 6.217401 5.715613 10.202076 6.705111 27 C 4.868781 7.214312 6.515927 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751143 8.693060 29 C 6.577131 8.977058 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406432 7.713092 32 H 6.758565 7.926625 7.031010 8.800460 7.105338 33 H 5.676884 7.564094 7.156318 11.192952 8.008631 34 H 2.412663 4.131637 3.108427 7.020854 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048576 9.603942 13.824431 10.567570 43 H 6.510081 8.765703 8.639048 13.542101 9.826072 44 H 3.359335 5.080122 4.953219 9.799768 6.063432 45 H 2.559074 3.872514 3.486175 8.044686 4.415597 46 H 2.756284 4.797769 4.168816 8.517950 5.050225 47 H 2.702937 4.532670 4.420990 9.432996 5.596840 48 H 3.435155 5.726842 5.396893 10.189285 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949209 7.849420 6.649557 27 C 8.626994 9.520599 9.268619 8.057418 6.989160 28 C 10.013291 10.904903 10.627497 9.395510 8.354347 29 C 10.780210 11.772959 11.622261 10.444057 9.319503 30 C 10.267464 11.363573 11.376868 10.291340 9.073665 31 C 8.911897 10.034655 10.110765 9.076597 7.823984 32 H 7.864983 8.296973 8.020502 7.270361 6.782661 33 H 9.012686 9.970504 10.030220 9.139642 8.090988 34 H 5.029863 5.920572 5.767982 4.661200 3.470825 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261533 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174315 8.951591 8.567897 7.305634 6.341100 42 H 11.858777 12.839065 12.658864 11.460849 10.359850 43 H 11.003306 12.152294 12.248397 11.207921 9.956677 44 H 7.009010 8.164337 8.484998 7.726766 6.498030 45 H 5.334358 6.431895 6.740049 6.042474 4.861821 46 H 6.414724 7.393659 7.255682 6.089236 4.861912 47 H 6.811118 7.960440 8.092360 7.110094 5.798274 48 H 7.818086 8.910455 8.888923 7.764455 6.488294 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412404 6.187809 6.973148 7.047644 33 H 3.029304 3.508529 3.875991 3.858787 3.417017 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271819 8.289980 9.586969 10.019023 9.199556 37 H 8.272376 9.073418 10.446801 11.099640 10.461935 38 H 9.975288 10.539644 11.924937 12.764270 12.310589 39 H 8.075290 8.096890 9.379055 10.520085 10.510197 40 H 5.840314 6.067426 7.410459 8.422171 8.265160 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330035 3.685496 4.786095 5.491254 5.257746 47 H 4.009213 4.748960 5.679622 6.002481 5.433568 48 H 2.665093 3.207620 3.966948 4.283550 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363933 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985348 4.936074 0.000000 35 H 2.822181 7.099967 4.713910 3.478381 0.000000 36 H 7.829337 8.731703 8.488297 5.171525 5.219350 37 H 9.082480 8.325380 9.186835 5.558749 6.815433 38 H 10.966881 9.045869 10.806731 6.942835 8.936765 39 H 9.374313 7.323468 9.420886 4.961541 8.060674 40 H 7.073785 6.435388 7.515594 2.703064 5.604242 41 H 3.371247 5.057720 4.093726 3.176215 4.531419 42 H 3.392062 7.730277 4.620842 6.934219 6.071495 43 H 2.137771 7.852104 3.940477 6.552809 4.572807 44 H 2.797305 5.163313 2.684344 3.641834 2.564980 45 H 4.096396 4.613532 3.793066 2.552805 3.055601 46 H 4.260117 7.310129 6.158546 2.615642 3.063795 47 H 4.433352 8.529829 6.745891 3.862469 2.517342 48 H 3.079644 7.765026 5.621508 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732048 9.991650 7.243289 5.377500 42 H 11.087156 12.184163 13.834860 11.494646 9.442893 43 H 9.714905 11.114573 13.068605 11.478553 9.188255 44 H 5.966037 7.011616 8.965304 8.253381 6.074663 45 H 4.771277 5.428296 7.243955 6.627355 4.575165 46 H 5.814005 6.860874 8.424755 6.308696 3.967782 47 H 5.432692 7.011851 8.900487 7.515386 5.117035 48 H 6.732079 8.111645 9.907446 8.018078 5.634634 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509779 0.000000 45 H 4.539676 7.164238 6.067642 1.773169 0.000000 46 H 3.523844 6.455171 6.092778 4.758807 4.400523 47 H 4.916982 6.925730 6.014431 4.911440 4.844898 48 H 3.563077 5.188437 4.586211 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676929891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132867006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2239 199. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 -0.000000200 -0.000003024 -0.000001891 2 9 -0.000000527 -0.000001597 -0.000000897 3 9 0.000002082 0.000002645 0.000001315 4 8 0.000000617 0.000000731 0.000000395 5 7 -0.000002095 0.000000586 0.000000848 6 7 -0.000002274 0.000001467 0.000001245 7 7 -0.000002751 0.000002123 0.000001978 8 7 0.000000460 -0.000000892 -0.000000656 9 7 0.000000108 0.000001980 0.000001211 10 6 -0.000002686 0.000002368 0.000001910 11 6 -0.000002354 0.000001173 0.000001157 12 6 -0.000001420 -0.000000367 0.000000042 13 6 0.000000165 -0.000000154 -0.000000121 14 6 0.000000737 -0.000001294 -0.000000954 15 6 0.000002317 -0.000001165 -0.000001147 16 6 0.000000355 -0.000001599 -0.000001101 17 6 -0.000000382 -0.000002550 -0.000001543 18 6 -0.000000004 -0.000001379 -0.000000911 19 6 0.000000197 0.000001339 0.000000963 20 6 0.000000032 -0.000000692 -0.000000407 21 6 -0.000000717 -0.000001044 -0.000000553 22 6 -0.000000741 -0.000000347 -0.000000110 23 6 0.000000082 0.000000698 0.000000411 24 6 0.000000805 0.000001090 0.000000481 25 6 0.000000763 0.000000404 0.000000099 26 6 0.000000476 0.000000196 0.000000033 27 6 0.000001166 0.000001268 0.000000591 28 6 0.000001530 0.000001567 0.000000717 29 6 0.000001094 0.000000873 0.000000365 30 6 0.000000449 -0.000000219 -0.000000236 31 6 0.000000204 -0.000000532 -0.000000366 32 1 -0.000003020 0.000003046 0.000002476 33 1 -0.000002332 0.000000698 0.000000823 34 1 0.000000567 0.000000458 0.000000189 35 1 0.000000344 -0.000001980 -0.000001327 36 1 -0.000000685 -0.000003143 -0.000001888 37 1 -0.000001288 -0.000001881 -0.000000977 38 1 -0.000001229 -0.000000682 -0.000000196 39 1 0.000001383 0.000001917 0.000000978 40 1 0.000001322 0.000000703 0.000000210 41 1 0.000001460 0.000001844 0.000000912 42 1 0.000001371 0.000001147 0.000000482 43 1 0.000000160 -0.000000815 -0.000000547 44 1 -0.000001836 -0.000001007 -0.000000349 45 1 -0.000001722 -0.000000640 -0.000000094 46 1 0.000002697 -0.000000429 -0.000000766 47 1 0.000002722 -0.000001928 -0.000001719 48 1 0.000002596 -0.000000959 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000021 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= -1.23D-11 DEPred=-1.15D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00292 0.00320 0.00453 0.00728 Eigenvalues --- 0.00873 0.00971 0.01512 0.01616 0.01657 Eigenvalues --- 0.01814 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02318 0.02457 Eigenvalues --- 0.02493 0.02611 0.03181 0.03441 0.04679 Eigenvalues --- 0.04843 0.04898 0.05279 0.05530 0.05569 Eigenvalues --- 0.05638 0.06069 0.06320 0.06734 0.07289 Eigenvalues --- 0.07389 0.08479 0.08492 0.09371 0.12758 Eigenvalues --- 0.15238 0.15758 0.15829 0.15928 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16047 0.16119 0.16183 0.17065 0.18581 Eigenvalues --- 0.19337 0.20779 0.21447 0.22017 0.22193 Eigenvalues --- 0.22708 0.22978 0.23456 0.23738 0.23993 Eigenvalues --- 0.24428 0.24741 0.24947 0.24979 0.25080 Eigenvalues --- 0.25226 0.25558 0.25818 0.26021 0.27821 Eigenvalues --- 0.27947 0.29198 0.29786 0.30281 0.30641 Eigenvalues --- 0.32014 0.33705 0.34395 0.34459 0.34589 Eigenvalues --- 0.34604 0.34853 0.34897 0.34984 0.35302 Eigenvalues --- 0.35366 0.35391 0.35422 0.35432 0.35464 Eigenvalues --- 0.35667 0.35918 0.36087 0.36739 0.37130 Eigenvalues --- 0.41126 0.41488 0.42281 0.42309 0.42936 Eigenvalues --- 0.43205 0.43826 0.45382 0.46412 0.46596 Eigenvalues --- 0.46809 0.46999 0.47275 0.47435 0.47787 Eigenvalues --- 0.48261 0.48282 0.49509 0.51793 0.52426 Eigenvalues --- 0.53403 0.54204 0.54927 0.56227 0.59546 Eigenvalues --- 0.64025 0.67654 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.77623685D-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= 2.31155446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.588983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984245 6.706260 2 9 0 -2.014387 10.796720 2.824220 3 9 0 2.463631 9.476470 0.054189 4 8 0 1.049204 8.394198 4.507266 5 7 0 1.083068 11.159939 5.095574 6 7 0 2.108604 10.875450 5.924754 7 7 0 2.701068 12.489791 4.454105 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815006 4.264363 11.912643 10 6 0 3.051119 11.699771 5.501932 11 6 0 1.454283 12.114819 4.224518 12 6 0 -0.144479 10.404088 5.144576 13 6 0 -0.084110 9.167654 4.204791 14 6 0 -1.387660 8.321991 4.372563 15 6 0 -1.376613 7.099727 3.447345 16 6 0 -1.519676 7.874210 5.800049 17 6 0 -2.201421 7.296696 8.061921 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016114 4.736570 11.211094 20 6 0 0.111775 6.450666 8.664173 21 6 0 -0.089855 6.417346 10.052412 22 6 0 0.857276 5.852918 10.892011 23 6 0 2.034553 5.316115 10.349397 24 6 0 2.251888 5.351135 8.964620 25 6 0 1.295179 5.914870 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203586 9.323563 2.033319 28 6 0 1.350480 9.800572 0.738706 29 6 0 0.394063 10.599761 0.128399 30 6 0 -0.749454 10.926332 0.851614 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024327 11.735873 5.972639 33 1 0 0.793129 12.501558 3.462191 34 1 0 0.850101 7.942042 5.352279 35 1 0 -2.242518 8.956703 4.125367 36 1 0 -2.739551 7.104377 8.979588 37 1 0 -0.985689 6.851895 10.484632 38 1 0 0.697490 5.832481 11.965094 39 1 0 3.163873 4.934770 8.549109 40 1 0 1.454603 5.937130 7.061525 41 1 0 1.972566 8.706200 2.480958 42 1 0 0.543257 10.955755 -0.885251 43 1 0 -1.529950 11.547878 0.425554 44 1 0 -0.974893 11.057112 4.874053 45 1 0 -0.276504 10.078920 6.177711 46 1 0 -0.498337 6.482903 3.651042 47 1 0 -2.273698 6.494705 3.601347 48 1 0 -1.346465 7.412725 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858135 5.491410 2.827822 0.000000 6 N 5.917873 5.159317 6.045388 3.047657 1.349146 7 N 7.604111 5.268636 5.338140 4.416488 2.190414 8 N 2.553794 5.229299 7.394496 2.727036 4.351486 9 N 9.344855 12.619546 13.023640 8.918790 10.073971 10 C 7.198374 5.800430 5.913214 3.990468 2.080810 11 C 6.559027 3.966092 5.036994 3.753272 1.344743 12 C 4.052475 3.005789 5.794372 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900307 2.441653 3.831605 15 C 3.744802 3.802998 5.648883 2.946807 5.025138 16 C 1.735294 4.200163 7.172788 2.922469 4.250481 17 C 1.714943 6.302275 9.520393 4.940308 5.874669 18 C 2.541743 6.310380 8.754561 4.026056 5.293262 19 C 8.184123 11.505260 12.134595 7.885955 9.077219 20 C 3.979970 7.583785 9.424358 4.683585 5.987951 21 C 4.700469 8.667727 10.763037 5.996169 6.959754 22 C 6.075080 9.888219 11.539882 6.874584 7.862196 23 C 6.759611 10.151809 11.112333 6.676526 7.915696 24 C 6.290314 9.249865 9.821354 5.529438 7.076571 25 C 4.973015 7.936099 8.907131 4.400260 6.065397 26 C 5.254805 2.375982 3.627868 2.357661 2.958242 27 C 6.423556 3.626439 2.351181 2.647256 3.572703 28 C 7.602492 4.082157 1.346369 4.033695 4.571836 29 C 7.848440 3.620342 2.355929 4.946534 5.045925 30 C 6.926563 2.346919 3.614125 4.796943 4.628597 31 C 5.593916 1.355657 4.073110 3.684525 3.622362 32 H 7.993136 6.874635 6.524471 4.708021 3.122810 33 H 6.729299 3.345986 4.853474 4.245959 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236515 35 H 2.858950 2.265103 6.244397 3.361204 4.105493 36 H 2.451056 7.214418 10.600126 6.001665 6.793053 37 H 4.426902 8.677659 11.295147 6.499877 7.202843 38 H 6.776671 10.749583 12.580444 7.893371 8.701769 39 H 7.115666 9.692842 9.658211 5.725030 7.416831 40 H 4.911202 7.321493 7.915037 3.567320 5.592918 41 H 6.561677 4.514852 2.593004 2.248525 3.694355 42 H 8.887260 4.508549 2.599744 5.991394 6.008607 43 H 7.368476 2.559788 4.514127 5.766984 5.365394 44 H 4.108790 2.313043 6.128048 3.364909 2.072402 45 H 3.472710 3.844655 6.735637 2.717753 2.046475 46 H 4.221845 4.646618 5.538235 2.604045 5.144140 47 H 3.518543 4.379327 6.626880 3.933248 5.938435 48 H 4.646058 3.475217 4.927554 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389510 0.000000 9 N 9.081470 11.159226 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847133 0.000000 11 C 2.203400 1.322040 5.621467 11.238769 2.086609 12 C 2.430482 3.595003 3.343613 9.958940 3.466748 13 C 3.268460 4.342346 2.936242 9.932591 4.233657 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704416 6.833289 3.156346 10.327317 6.707200 16 C 4.710352 6.397644 1.304286 8.879957 5.967912 17 C 5.995938 8.001186 2.305011 7.760186 7.316406 18 C 5.206645 7.320440 1.376170 6.856125 6.510834 19 C 8.151982 10.289247 6.471223 1.163349 9.004550 20 C 5.574088 7.803854 2.454857 5.389471 6.796515 21 C 6.461074 8.718078 3.724409 4.831536 7.646999 22 C 7.173931 9.428377 4.867730 3.509041 8.249339 23 C 7.105572 9.309153 5.075066 2.592284 8.079751 24 C 6.307089 8.456177 4.238823 3.509310 7.275587 25 C 5.490966 7.664808 2.858261 4.832212 6.593731 26 C 3.957324 4.230381 4.394374 11.253221 4.541361 27 C 4.286102 4.257659 5.157089 11.402458 4.592496 28 C 5.350252 4.781232 6.512012 12.711426 5.402541 29 C 6.050899 5.254162 7.185997 13.809726 6.094656 30 C 5.823043 5.227662 6.663082 13.695346 6.055413 31 C 4.846148 4.735510 5.331357 12.482888 5.329161 32 H 2.100622 2.150663 6.334487 9.547299 1.081666 33 H 3.230931 2.150410 6.103758 12.181678 3.146732 34 H 3.242906 4.991475 1.871942 8.084205 4.357454 35 H 5.084451 6.085213 3.317764 10.924894 6.118982 36 H 6.859855 8.892864 3.349004 7.722093 8.169676 37 H 6.823206 9.041311 4.066000 5.637483 8.038969 38 H 7.994279 10.234699 5.828123 3.490079 9.040859 39 H 6.579705 8.605905 4.881071 3.490957 7.420461 40 H 5.109498 7.161682 2.511446 5.648274 6.179743 41 H 4.072330 4.328924 4.902363 10.586840 4.387599 42 H 6.988056 5.959709 8.262316 14.807605 6.902104 43 H 6.628154 5.917595 7.425746 14.614081 6.839508 44 H 3.262656 3.967571 4.052661 10.891571 4.125047 45 H 2.527288 4.201077 2.745478 9.134494 3.762567 46 H 5.591097 6.853014 2.959150 9.580235 6.575723 47 H 6.617682 7.836872 3.472866 10.541555 7.684960 48 H 6.028991 6.810041 4.157532 11.270977 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913763 2.553548 1.532996 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162690 4.732631 4.781312 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345280 19 C 10.280569 8.883285 8.850660 8.888980 9.228020 20 C 7.320893 5.299318 5.225561 4.916104 5.463687 21 C 8.295173 6.323286 6.462113 6.129653 6.763748 22 C 9.166421 7.399302 7.522805 7.323882 7.871965 23 C 9.169145 7.597750 7.555082 7.514610 7.902888 24 C 8.297720 6.772566 6.532892 6.569572 6.831099 25 C 7.331463 5.582436 5.284257 5.209782 5.523500 26 C 3.187095 2.502823 1.520208 2.534756 3.001397 27 C 3.557430 3.558754 2.529378 3.631771 3.688134 28 C 4.185379 4.691569 3.804257 4.784196 4.697693 29 C 4.494181 5.048797 4.347016 5.135729 5.138184 30 C 4.200647 4.366721 3.844401 4.425719 4.666267 31 C 3.552002 3.092125 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157547 6.595789 7.552556 33 H 1.080664 2.847614 3.526460 4.801396 5.821321 34 H 4.364509 2.663456 1.921355 2.472201 3.049020 35 H 4.863112 2.745082 2.170146 1.093045 2.158209 36 H 8.081056 5.685932 5.840135 4.953269 5.697661 37 H 8.534685 6.468532 6.753665 6.299218 7.052492 38 H 9.997851 8.253967 8.482723 8.257847 8.857757 39 H 8.554407 7.242201 6.880393 7.045087 7.164569 40 H 6.797973 5.117174 4.578740 4.582198 4.736002 41 H 3.863586 3.802572 2.722950 3.875165 3.838184 42 H 5.318189 6.093942 5.431337 6.189489 6.109521 43 H 4.864071 5.049450 4.694523 5.099556 5.379663 44 H 2.727917 1.090509 2.193503 2.811184 4.225845 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214312 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751142 8.693059 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864785 8.201890 7.933823 12.641656 9.044854 31 C 4.514004 6.830159 6.574579 11.406431 7.713090 32 H 6.758565 7.926621 7.031009 8.800463 7.105338 33 H 5.676884 7.564089 7.156316 11.192953 8.008630 34 H 2.412663 4.131636 3.108426 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746885 2.727971 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681381 4.593320 2.152995 41 H 4.889205 7.110275 6.236283 9.646876 6.839745 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765701 8.639046 13.542100 9.826071 44 H 3.359334 5.080118 4.953218 9.799768 6.063431 45 H 2.559073 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420992 9.432995 5.596841 48 H 3.435155 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949207 7.849424 6.649561 27 C 8.626988 9.520594 9.268618 8.057422 6.989165 28 C 10.013285 10.904898 10.627496 9.395513 8.354351 29 C 10.780204 11.772953 11.622259 10.444060 9.319507 30 C 10.267458 11.363568 11.376867 10.291343 9.073668 31 C 8.911891 10.034649 10.110763 9.076600 7.823987 32 H 7.864971 8.296962 8.020504 7.270376 6.782677 33 H 9.012675 9.970494 10.030221 9.139653 8.090999 34 H 5.029857 5.920567 5.767981 4.661203 3.470829 35 H 6.797952 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567896 7.305638 6.341105 42 H 11.858771 12.839060 12.658863 11.460853 10.359854 43 H 11.003300 12.152289 12.248396 11.207924 9.956680 44 H 7.009002 8.164330 8.484998 7.726773 6.498037 45 H 5.334348 6.431887 6.740049 6.042482 4.861829 46 H 6.414724 7.393659 7.255679 6.089231 4.861907 47 H 6.811122 7.960444 8.092359 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507437 5.412399 6.187802 6.973142 7.047640 33 H 3.029308 3.508533 3.875995 3.858790 3.417019 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271817 8.289980 9.586968 10.019022 9.199554 37 H 8.272367 9.073409 10.446791 11.099630 10.461925 38 H 9.975280 10.539636 11.924929 12.764262 12.310581 39 H 8.075296 8.096897 9.379062 10.520092 10.510203 40 H 5.840323 6.067436 7.410469 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907886 4.960287 4.030874 45 H 3.453172 4.465111 5.683953 6.108610 5.413788 46 H 3.330037 3.685500 4.786099 5.491258 5.257748 47 H 4.009214 4.748963 5.679624 6.002483 5.433569 48 H 2.665094 3.207622 3.966951 4.283553 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985349 4.936078 0.000000 35 H 2.822180 7.099967 4.713911 3.478382 0.000000 36 H 7.829335 8.731698 8.488290 5.171524 5.219350 37 H 9.082470 8.325358 9.186815 5.558740 6.815430 38 H 10.966873 9.045850 10.806716 6.942828 8.936763 39 H 9.374319 7.323495 9.420905 4.961547 8.060676 40 H 7.073792 6.435415 7.515615 2.703076 5.604244 41 H 3.371247 5.057714 4.093731 3.176216 4.531420 42 H 3.392062 7.730271 4.620844 6.934220 6.071495 43 H 2.137771 7.852100 3.940478 6.552809 4.572806 44 H 2.797303 5.163313 2.684340 3.641834 2.564980 45 H 4.096395 4.613533 3.793064 2.552807 3.055601 46 H 4.260119 7.310129 6.158552 2.615641 3.063795 47 H 4.433352 8.529829 6.745894 3.862469 2.517341 48 H 3.079645 7.765024 5.621512 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732039 9.991642 7.243297 5.377511 42 H 11.087155 12.184153 13.834851 11.494653 9.442902 43 H 9.714903 11.114563 13.068597 11.478559 9.188262 44 H 5.966033 7.011601 8.965294 8.253392 6.074676 45 H 4.771271 5.428278 7.243943 6.627368 4.575182 46 H 5.814007 6.860876 8.424756 6.308689 3.967774 47 H 5.432697 7.011859 8.900493 7.515379 5.117025 48 H 6.732081 8.111646 9.907446 8.018074 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509777 0.000000 45 H 4.539676 7.164237 6.067641 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758807 4.400523 47 H 4.916985 6.925733 6.014431 4.911439 4.844898 48 H 3.563079 5.188440 4.586213 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678464278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134401302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000009 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3012 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000174 -0.000003026 -0.000001865 2 9 -0.000000517 -0.000001575 -0.000000933 3 9 0.000002094 0.000002633 0.000001313 4 8 0.000000640 0.000000748 0.000000358 5 7 -0.000002077 0.000000662 0.000000821 6 7 -0.000002223 0.000001400 0.000001418 7 7 -0.000002833 0.000002085 0.000001977 8 7 0.000000500 -0.000000899 -0.000000664 9 7 0.000000148 0.000001951 0.000001256 10 6 -0.000002740 0.000002386 0.000001807 11 6 -0.000002302 0.000001214 0.000001087 12 6 -0.000001424 -0.000000326 0.000000036 13 6 0.000000093 -0.000000192 -0.000000099 14 6 0.000000791 -0.000001289 -0.000000966 15 6 0.000002281 -0.000001171 -0.000001166 16 6 0.000000288 -0.000001599 -0.000001123 17 6 -0.000000319 -0.000002560 -0.000001585 18 6 -0.000000065 -0.000001401 -0.000000767 19 6 0.000000069 0.000001422 0.000000835 20 6 0.000000028 -0.000000665 -0.000000475 21 6 -0.000000668 -0.000001086 -0.000000530 22 6 -0.000000736 -0.000000357 -0.000000124 23 6 0.000000112 0.000000677 0.000000432 24 6 0.000000807 0.000001093 0.000000540 25 6 0.000000765 0.000000419 0.000000140 26 6 0.000000537 0.000000161 0.000000017 27 6 0.000001177 0.000001248 0.000000602 28 6 0.000001495 0.000001586 0.000000697 29 6 0.000001123 0.000000859 0.000000363 30 6 0.000000440 -0.000000208 -0.000000211 31 6 0.000000140 -0.000000522 -0.000000409 32 1 -0.000003030 0.000003034 0.000002494 33 1 -0.000002307 0.000000694 0.000000855 34 1 0.000000525 0.000000479 0.000000164 35 1 0.000000368 -0.000001985 -0.000001324 36 1 -0.000000707 -0.000003139 -0.000001900 37 1 -0.000001297 -0.000001907 -0.000000968 38 1 -0.000001233 -0.000000698 -0.000000224 39 1 0.000001379 0.000001941 0.000000982 40 1 0.000001342 0.000000708 0.000000207 41 1 0.000001457 0.000001842 0.000000918 42 1 0.000001368 0.000001145 0.000000483 43 1 0.000000160 -0.000000814 -0.000000544 44 1 -0.000001825 -0.000001029 -0.000000293 45 1 -0.000001698 -0.000000638 -0.000000085 46 1 0.000002720 -0.000000428 -0.000000755 47 1 0.000002733 -0.000001917 -0.000001714 48 1 0.000002598 -0.000000954 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 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= -5.05D-11 DEPred=-1.59D-12 R= 3.18D+01 Trust test= 3.18D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00282 0.00317 0.00442 0.00772 Eigenvalues --- 0.00873 0.00971 0.01508 0.01614 0.01656 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02292 0.02318 0.02458 Eigenvalues --- 0.02493 0.02599 0.03180 0.03438 0.04679 Eigenvalues --- 0.04843 0.04894 0.05282 0.05535 0.05572 Eigenvalues --- 0.05639 0.06071 0.06307 0.06742 0.07330 Eigenvalues --- 0.07396 0.08485 0.08512 0.09377 0.12774 Eigenvalues --- 0.15284 0.15731 0.15841 0.15929 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16050 0.16114 0.16196 0.17125 0.18585 Eigenvalues --- 0.19363 0.20712 0.21472 0.22018 0.22160 Eigenvalues --- 0.22673 0.22978 0.23465 0.23740 0.23996 Eigenvalues --- 0.24421 0.24743 0.24947 0.24979 0.25080 Eigenvalues --- 0.25234 0.25552 0.25821 0.26026 0.27892 Eigenvalues --- 0.28012 0.29212 0.29799 0.30288 0.30659 Eigenvalues --- 0.32023 0.33701 0.34399 0.34459 0.34585 Eigenvalues --- 0.34605 0.34855 0.34899 0.34989 0.35302 Eigenvalues --- 0.35366 0.35391 0.35425 0.35433 0.35465 Eigenvalues --- 0.35667 0.35919 0.36088 0.36755 0.37130 Eigenvalues --- 0.41134 0.41491 0.42306 0.42319 0.42952 Eigenvalues --- 0.43266 0.43850 0.45382 0.46424 0.46617 Eigenvalues --- 0.46804 0.46981 0.47288 0.47423 0.47795 Eigenvalues --- 0.48259 0.48347 0.49523 0.51645 0.52488 Eigenvalues --- 0.53364 0.54248 0.54930 0.56222 0.59508 Eigenvalues --- 0.63950 0.67634 1.25995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.06103464D-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= 2.24244608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.261678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014385 10.796727 2.824222 3 9 0 2.463622 9.476458 0.054182 4 8 0 1.049204 8.394200 4.507264 5 7 0 1.083074 11.159938 5.095574 6 7 0 2.108605 10.875450 5.924759 7 7 0 2.701080 12.489781 4.454104 8 7 0 -0.529424 7.361507 6.476582 9 7 0 3.815008 4.264369 11.912646 10 6 0 3.051125 11.699765 5.501936 11 6 0 1.454295 12.114811 4.224514 12 6 0 -0.144476 10.404091 5.144576 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321995 4.372565 15 6 0 -1.376616 7.099731 3.447346 16 6 0 -1.519677 7.874213 5.800051 17 6 0 -2.201422 7.296692 8.061920 18 6 0 -0.888165 7.035728 7.764610 19 6 0 3.016115 4.736575 11.211096 20 6 0 0.111775 6.450667 8.664174 21 6 0 -0.089866 6.417326 10.052410 22 6 0 0.857266 5.852899 10.892010 23 6 0 2.034555 5.316119 10.349398 24 6 0 2.251900 5.351159 8.964623 25 6 0 1.295190 5.914893 8.134212 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203580 9.323558 2.033316 28 6 0 1.350474 9.800565 0.738702 29 6 0 0.394057 10.599756 0.128395 30 6 0 -0.749457 10.926332 0.851612 31 6 0 -0.894099 10.448239 2.145015 32 1 0 4.024330 11.735866 5.972647 33 1 0 0.793145 12.501549 3.462182 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242518 8.956708 4.125370 36 1 0 -2.739555 7.104370 8.979586 37 1 0 -0.985709 6.851857 10.484629 38 1 0 0.697471 5.832445 11.965092 39 1 0 3.163893 4.934812 8.549115 40 1 0 1.454623 5.937168 7.061530 41 1 0 1.972560 8.706194 2.480954 42 1 0 0.543250 10.955749 -0.885256 43 1 0 -1.529952 11.547881 0.425554 44 1 0 -0.974889 11.057117 4.874056 45 1 0 -0.276500 10.078922 6.177711 46 1 0 -0.498340 6.482907 3.651041 47 1 0 -2.273702 6.494709 3.601350 48 1 0 -1.346471 7.412729 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622003 4.241503 4.796019 0.000000 5 N 5.414217 3.858136 5.491416 2.827820 0.000000 6 N 5.917875 5.159319 6.045403 3.047659 1.349146 7 N 7.604117 5.268639 5.338147 4.416481 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351483 9 N 9.344856 12.619547 13.023643 8.918792 10.073966 10 C 7.198377 5.800433 5.913229 3.990467 2.080810 11 C 6.559034 3.966094 5.036995 3.753265 1.344743 12 C 4.052481 3.005789 5.794375 2.422952 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985708 5.900304 2.441653 3.831605 15 C 3.744799 3.803000 5.648877 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520393 4.940310 5.874674 18 C 2.541743 6.310382 8.754561 4.026058 5.293263 19 C 8.184123 11.505261 12.134598 7.885957 9.077215 20 C 3.979970 7.583787 9.424359 4.683587 5.987950 21 C 4.700468 8.667736 10.763046 5.996178 6.959768 22 C 6.075079 9.888226 11.539890 6.874592 7.862207 23 C 6.759611 10.151811 11.112335 6.676528 7.915693 24 C 6.290316 9.249861 9.821348 5.529432 7.076553 25 C 4.973017 7.936094 8.907124 4.400252 6.065378 26 C 5.254807 2.375982 3.627868 2.357661 2.958245 27 C 6.423556 3.626439 2.351181 2.647256 3.572707 28 C 7.602491 4.082157 1.346369 4.033695 4.571842 29 C 7.848440 3.620342 2.355929 4.946533 5.045931 30 C 6.926564 2.346919 3.614125 4.796943 4.628602 31 C 5.593919 1.355657 4.073110 3.684525 3.622364 32 H 7.993138 6.874638 6.524490 4.708021 3.122810 33 H 6.729308 3.345988 4.853466 4.245949 2.133530 34 H 4.077173 4.769230 5.746973 0.978843 3.236511 35 H 2.858950 2.265105 6.244394 3.361204 4.105494 36 H 2.451055 7.214421 10.600126 6.001667 6.793060 37 H 4.426901 8.677674 11.295160 6.499891 7.202870 38 H 6.776670 10.749593 12.580456 7.893382 8.701789 39 H 7.115667 9.692833 9.658199 5.725018 7.416801 40 H 4.911204 7.321483 7.915022 3.567301 5.592884 41 H 6.561676 4.514852 2.593004 2.248524 3.694358 42 H 8.887260 4.508549 2.599744 5.991394 6.008613 43 H 7.368478 2.559788 4.514127 5.766984 5.365398 44 H 4.108797 2.313044 6.128051 3.364909 2.072402 45 H 3.472717 3.844656 6.735639 2.717751 2.046474 46 H 4.221842 4.646619 5.538227 2.604045 5.144139 47 H 3.518537 4.379330 6.626874 3.933248 5.938434 48 H 4.646055 3.475218 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081464 11.159215 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847123 0.000000 11 C 2.203400 1.322040 5.621463 11.238762 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268463 4.342344 2.936242 9.932593 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833286 3.156348 10.327320 6.707201 16 C 4.710350 6.397643 1.304286 8.879958 5.967910 17 C 5.995940 8.001190 2.305011 7.760187 7.316408 18 C 5.206644 7.320439 1.376170 6.856126 6.510832 19 C 8.151976 10.289236 6.471224 1.163349 9.004540 20 C 5.574084 7.803850 2.454857 5.389472 6.796510 21 C 6.461087 8.718092 3.724411 4.831536 7.647012 22 C 7.173941 9.428387 4.867731 3.509040 8.249348 23 C 7.105566 9.309145 5.075067 2.592284 8.079742 24 C 6.307067 8.456150 4.238822 3.509310 7.275559 25 C 5.490942 7.664781 2.858259 4.832212 6.593703 26 C 3.957331 4.230382 4.394375 11.253223 4.541367 27 C 4.286114 4.257662 5.157089 11.402461 4.592505 28 C 5.350265 4.781238 6.512011 12.711429 5.402553 29 C 6.050911 5.254170 7.185997 13.809728 6.094668 30 C 5.823051 5.227669 6.663083 13.695348 6.055422 31 C 4.846153 4.735514 5.331358 12.482890 5.329167 32 H 2.100622 2.150663 6.334481 9.547286 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146732 34 H 3.242905 4.991467 1.871943 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859858 8.892870 3.349004 7.722094 8.169680 37 H 6.823232 9.041341 4.066004 5.637483 8.038997 38 H 7.994298 10.234720 5.828125 3.490079 9.040879 39 H 6.579669 8.605862 4.881069 3.490957 7.420418 40 H 5.109458 7.161638 2.511443 5.648274 6.179698 41 H 4.072343 4.328925 4.902362 10.586843 4.387608 42 H 6.988068 5.959719 8.262316 14.807608 6.902117 43 H 6.628161 5.917603 7.425747 14.614083 6.839517 44 H 3.262654 3.967573 4.052661 10.891569 4.125047 45 H 2.527285 4.201077 2.745476 9.134492 3.762565 46 H 5.591099 6.853009 2.959153 9.580239 6.575722 47 H 6.617683 7.836870 3.472866 10.541558 7.684960 48 H 6.028995 6.810040 4.157534 11.270981 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953152 2.505734 1.501883 2.481029 17 C 7.162696 4.732637 4.781314 3.914690 4.691843 18 C 6.619402 4.331688 4.226576 3.661960 4.345279 19 C 10.280563 8.883284 8.850661 8.888981 9.228023 20 C 7.320892 5.299320 5.225562 4.916104 5.463688 21 C 8.295188 6.323299 6.462121 6.129656 6.763747 22 C 9.166432 7.399312 7.522813 7.323885 7.871965 23 C 9.169139 7.597750 7.555084 7.514612 7.902891 24 C 8.297698 6.772554 6.532887 6.569571 6.831104 25 C 7.331441 5.582424 5.284250 5.209781 5.523505 26 C 3.187093 2.502824 1.520208 2.534755 3.001396 27 C 3.557429 3.558756 2.529379 3.631769 3.688130 28 C 4.185380 4.691572 3.804258 4.784194 4.697688 29 C 4.494184 5.048799 4.347016 5.135727 5.138180 30 C 4.200651 4.366723 3.844402 4.425718 4.666266 31 C 3.552003 3.092127 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157548 6.595789 7.552557 33 H 1.080664 2.847615 3.526454 4.801394 5.821316 34 H 4.364502 2.663454 1.921354 2.472200 3.049020 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081064 5.685938 5.840137 4.953268 5.697657 37 H 8.534714 6.468556 6.753680 6.299223 7.052489 38 H 9.997871 8.253984 8.482734 8.257851 8.857756 39 H 8.554372 7.242182 6.880382 7.045085 7.164576 40 H 6.797935 5.117150 4.578725 4.582195 4.736010 41 H 3.863583 3.802575 2.722950 3.875163 3.838179 42 H 5.318193 6.093945 5.431337 6.189487 6.109517 43 H 4.864076 5.049452 4.694523 5.099557 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988322 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971902 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205644 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717154 1.402991 26 C 3.850545 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419086 7.308476 28 C 6.129098 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977058 8.523976 12.809307 9.494953 30 C 5.864786 8.201892 7.933825 12.641658 9.044855 31 C 4.514005 6.830162 6.574581 11.406432 7.713092 32 H 6.758562 7.926621 7.031005 8.800450 7.105331 33 H 5.676884 7.564097 7.156318 11.192947 8.008629 34 H 2.412663 4.131637 3.108428 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746881 2.727971 4.584405 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631250 2.673440 3.409763 40 H 3.766952 4.026878 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236283 9.646879 6.839746 42 H 7.644923 10.048576 9.603942 13.824432 10.567570 43 H 6.510081 8.765704 8.639048 13.542102 9.826072 44 H 3.359336 5.080124 4.953220 9.799767 6.063432 45 H 2.559074 3.872515 3.486174 8.044685 4.415596 46 H 2.756284 4.797769 4.168816 8.517952 5.050225 47 H 2.702937 4.532669 4.420990 9.432997 5.596840 48 H 3.435155 5.726842 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968000 8.999670 8.949209 7.849418 6.649555 27 C 8.626996 9.520602 9.268620 8.057416 6.989158 28 C 10.013294 10.904906 10.627498 9.395508 8.354345 29 C 10.780213 11.772961 11.622261 10.444055 9.319500 30 C 10.267467 11.363576 11.376869 10.291338 9.073663 31 C 8.911899 10.034657 10.110765 9.076596 7.823982 32 H 7.864982 8.296970 8.020493 7.270345 6.782646 33 H 9.012690 9.970506 10.030216 9.139633 8.090979 34 H 5.029865 5.920575 5.767983 4.661198 3.470822 35 H 6.797954 8.064100 8.383661 7.524503 6.151328 36 H 2.940040 4.261533 5.278859 5.290424 4.290534 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951594 8.567898 7.305632 6.341098 42 H 11.858780 12.839068 12.658865 11.460848 10.359848 43 H 11.003308 12.152296 12.248397 11.207920 9.956675 44 H 7.009014 8.164339 8.484997 7.726762 6.498026 45 H 5.334361 6.431897 6.740048 6.042469 4.861815 46 H 6.414724 7.393659 7.255683 6.089239 4.861914 47 H 6.811117 7.960439 8.092361 7.110097 5.798277 48 H 7.818086 8.910455 8.888924 7.764457 6.488296 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412411 6.187818 6.973157 7.047651 33 H 3.029301 3.508524 3.875987 3.858786 3.417017 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009112 5.062306 4.101968 36 H 7.271819 8.289981 9.586969 10.019023 9.199556 37 H 8.272381 9.073423 10.446805 11.099644 10.461940 38 H 9.975291 10.539648 11.924941 12.764274 12.310593 39 H 8.075286 8.096886 9.379051 10.520081 10.510193 40 H 5.840310 6.067421 7.410455 8.422166 8.265156 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453173 4.465112 5.683956 6.108612 5.413789 46 H 3.330036 3.685495 4.786093 5.491253 5.257746 47 H 4.009213 4.748959 5.679620 6.002480 5.433568 48 H 2.665093 3.207618 3.966946 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985346 4.936069 0.000000 35 H 2.822181 7.099968 4.713912 3.478381 0.000000 36 H 7.829337 8.731699 8.488300 5.171526 5.219350 37 H 9.082484 8.325384 9.186844 5.558753 6.815435 38 H 10.966884 9.045869 10.806737 6.942839 8.936766 39 H 9.374309 7.323446 9.420872 4.961538 8.060673 40 H 7.073781 6.435368 7.515580 2.703058 5.604240 41 H 3.371247 5.057726 4.093720 3.176215 4.531418 42 H 3.392061 7.730287 4.620840 6.934219 6.071494 43 H 2.137771 7.852110 3.940479 6.552809 4.572807 44 H 2.797306 5.163312 2.684346 3.641833 2.564982 45 H 4.096396 4.613530 3.793067 2.552804 3.055600 46 H 4.260118 7.310129 6.158543 2.615642 3.063795 47 H 4.433352 8.529829 6.745891 3.862469 2.517341 48 H 3.079644 7.765028 5.621507 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304204 4.963918 4.307886 0.000000 40 H 4.757355 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732053 9.991654 7.243285 5.377494 42 H 11.087156 12.184168 13.834864 11.494642 9.442889 43 H 9.714905 11.114578 13.068609 11.478549 9.188251 44 H 5.966039 7.011623 8.965309 8.253374 6.074655 45 H 4.771278 5.428303 7.243960 6.627347 4.575156 46 H 5.814004 6.860873 8.424755 6.308699 3.967786 47 H 5.432691 7.011848 8.900485 7.515391 5.117040 48 H 6.732078 8.111645 9.907446 8.018080 5.634636 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509779 0.000000 45 H 4.539677 7.164239 6.067643 1.773169 0.000000 46 H 3.523841 6.455170 6.092779 4.758808 4.400523 47 H 4.916980 6.925729 6.014431 4.911441 4.844897 48 H 3.563075 5.188435 4.586211 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676577879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132515065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000295 -0.000002999 -0.000001911 2 9 -0.000000457 -0.000001618 -0.000000924 3 9 0.000002169 0.000002631 0.000001256 4 8 0.000000613 0.000000747 0.000000328 5 7 -0.000001952 0.000000803 0.000000801 6 7 -0.000002286 0.000001458 0.000001144 7 7 -0.000002782 0.000002274 0.000001771 8 7 0.000000289 -0.000000861 -0.000000614 9 7 0.000000069 0.000002002 0.000001173 10 6 -0.000002679 0.000002167 0.000002166 11 6 -0.000002600 0.000000988 0.000001251 12 6 -0.000001411 -0.000000424 0.000000004 13 6 0.000000179 -0.000000083 -0.000000200 14 6 0.000000733 -0.000001311 -0.000000943 15 6 0.000002319 -0.000001091 -0.000001090 16 6 0.000000527 -0.000001719 -0.000001039 17 6 -0.000000419 -0.000002528 -0.000001546 18 6 0.000000172 -0.000001385 -0.000001058 19 6 0.000000227 0.000001326 0.000000987 20 6 0.000000032 -0.000000696 -0.000000398 21 6 -0.000000725 -0.000001024 -0.000000631 22 6 -0.000000584 -0.000000417 -0.000000129 23 6 -0.000000019 0.000000742 0.000000406 24 6 0.000000767 0.000001094 0.000000528 25 6 0.000000739 0.000000400 0.000000116 26 6 0.000000465 0.000000203 0.000000038 27 6 0.000001174 0.000001285 0.000000588 28 6 0.000001392 0.000001576 0.000000855 29 6 0.000001141 0.000000881 0.000000305 30 6 0.000000476 -0.000000230 -0.000000223 31 6 0.000000150 -0.000000569 -0.000000282 32 1 -0.000002945 0.000003083 0.000002482 33 1 -0.000002269 0.000000706 0.000000874 34 1 0.000000592 0.000000402 0.000000264 35 1 0.000000328 -0.000001971 -0.000001336 36 1 -0.000000694 -0.000003156 -0.000001832 37 1 -0.000001298 -0.000001854 -0.000000962 38 1 -0.000001220 -0.000000665 -0.000000196 39 1 0.000001370 0.000001899 0.000000987 40 1 0.000001310 0.000000690 0.000000221 41 1 0.000001449 0.000001855 0.000000901 42 1 0.000001362 0.000001151 0.000000487 43 1 0.000000145 -0.000000810 -0.000000554 44 1 -0.000001840 -0.000001010 -0.000000381 45 1 -0.000001717 -0.000000597 -0.000000104 46 1 0.000002692 -0.000000428 -0.000000770 47 1 0.000002712 -0.000001954 -0.000001731 48 1 0.000002597 -0.000000966 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001346 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 0.000000045 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= 4.68D-11 DEPred=-3.26D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00298 0.00337 0.00484 0.00694 Eigenvalues --- 0.00876 0.00975 0.01510 0.01619 0.01657 Eigenvalues --- 0.01814 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02321 0.02456 Eigenvalues --- 0.02493 0.02625 0.03181 0.03443 0.04681 Eigenvalues --- 0.04842 0.04911 0.05280 0.05525 0.05564 Eigenvalues --- 0.05638 0.06064 0.06331 0.06724 0.07250 Eigenvalues --- 0.07394 0.08474 0.08493 0.09365 0.12761 Eigenvalues --- 0.15171 0.15731 0.15828 0.15926 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16012 0.16020 Eigenvalues --- 0.16045 0.16115 0.16176 0.17065 0.18576 Eigenvalues --- 0.19285 0.20812 0.21397 0.22013 0.22191 Eigenvalues --- 0.22721 0.22977 0.23443 0.23747 0.23991 Eigenvalues --- 0.24439 0.24739 0.24960 0.24983 0.25081 Eigenvalues --- 0.25212 0.25570 0.25819 0.26009 0.27784 Eigenvalues --- 0.28031 0.29196 0.29794 0.30278 0.30647 Eigenvalues --- 0.31953 0.33705 0.34386 0.34457 0.34584 Eigenvalues --- 0.34601 0.34854 0.34897 0.34984 0.35302 Eigenvalues --- 0.35366 0.35391 0.35421 0.35430 0.35464 Eigenvalues --- 0.35667 0.35918 0.36078 0.36750 0.37140 Eigenvalues --- 0.41103 0.41480 0.42198 0.42302 0.42933 Eigenvalues --- 0.43254 0.43778 0.45383 0.46369 0.46607 Eigenvalues --- 0.46802 0.47016 0.47278 0.47435 0.47785 Eigenvalues --- 0.48248 0.48271 0.49513 0.51701 0.52308 Eigenvalues --- 0.53403 0.54187 0.54885 0.56235 0.59534 Eigenvalues --- 0.64025 0.67639 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.86528307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36744151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54022 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-1.326559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014387 10.796716 2.824219 3 9 0 2.463638 9.476477 0.054194 4 8 0 1.049205 8.394197 4.507267 5 7 0 1.083065 11.159941 5.095573 6 7 0 2.108604 10.875451 5.924747 7 7 0 2.701056 12.489803 4.454105 8 7 0 -0.529424 7.361499 6.476579 9 7 0 3.815003 4.264356 11.912642 10 6 0 3.051115 11.699779 5.501926 11 6 0 1.454271 12.114827 4.224521 12 6 0 -0.144480 10.404086 5.144576 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387659 8.321987 4.372562 15 6 0 -1.376608 7.099724 3.447344 16 6 0 -1.519676 7.874207 5.800048 17 6 0 -2.201419 7.296699 8.061922 18 6 0 -0.888163 7.035728 7.764610 19 6 0 3.016111 4.736565 11.211093 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089847 6.417362 10.052413 22 6 0 0.857284 5.852933 10.892012 23 6 0 2.034551 5.316111 10.349396 24 6 0 2.251878 5.351114 8.964617 25 6 0 1.295170 5.914851 8.134206 26 6 0 0.062802 9.644540 2.768814 27 6 0 1.203589 9.323565 2.033322 28 6 0 1.350485 9.800576 0.738709 29 6 0 0.394067 10.599764 0.128401 30 6 0 -0.749452 10.926332 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024324 11.735882 5.972630 33 1 0 0.793113 12.501568 3.462199 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242517 8.956699 4.125365 36 1 0 -2.739549 7.104382 8.979590 37 1 0 -0.985674 6.851926 10.484634 38 1 0 0.697504 5.832509 11.965097 39 1 0 3.163856 4.934735 8.549106 40 1 0 1.454588 5.937098 7.061521 41 1 0 1.972570 8.706204 2.480961 42 1 0 0.543262 10.955760 -0.885248 43 1 0 -1.529949 11.547877 0.425555 44 1 0 -0.974896 11.057107 4.874055 45 1 0 -0.276503 10.078918 6.177712 46 1 0 -0.498332 6.482900 3.651043 47 1 0 -2.273693 6.494700 3.601344 48 1 0 -1.346459 7.412721 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414206 3.858133 5.491406 2.827824 0.000000 6 N 5.917872 5.159315 6.045376 3.047655 1.349146 7 N 7.604106 5.268631 5.338138 4.416495 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351489 9 N 9.344854 12.619546 13.023640 8.918790 10.073977 10 C 7.198372 5.800426 5.913204 3.990471 2.080810 11 C 6.559020 3.966088 5.036997 3.753280 1.344743 12 C 4.052470 3.005789 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744806 3.802998 5.648886 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302271 9.520393 4.940307 5.874665 18 C 2.541743 6.310378 8.754561 4.026055 5.293262 19 C 8.184122 11.505260 12.134596 7.885955 9.077225 20 C 3.979970 7.583784 9.424359 4.683584 5.987953 21 C 4.700469 8.667720 10.763032 5.996162 6.959743 22 C 6.075080 9.888214 11.539877 6.874579 7.862189 23 C 6.759610 10.151808 11.112333 6.676526 7.915701 24 C 6.290313 9.249870 9.821360 5.529444 7.076588 25 C 4.973014 7.936103 8.907138 4.400267 6.065414 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571832 29 C 7.848439 3.620342 2.355929 4.946534 5.045921 30 C 6.926561 2.346919 3.614125 4.796943 4.628593 31 C 5.593914 1.355657 4.073110 3.684525 3.622359 32 H 7.993136 6.874631 6.524457 4.708023 3.122810 33 H 6.729289 3.345982 4.853485 4.245968 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236519 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600127 6.001663 6.793049 37 H 4.426903 8.677648 11.295136 6.499865 7.202822 38 H 6.776671 10.749575 12.580435 7.893363 8.701755 39 H 7.115664 9.692850 9.658223 5.725041 7.416857 40 H 4.911200 7.321502 7.915050 3.567336 5.592947 41 H 6.561677 4.514852 2.593004 2.248525 3.694352 42 H 8.887259 4.508549 2.599744 5.991394 6.008603 43 H 7.368474 2.559788 4.514127 5.766984 5.365390 44 H 4.108781 2.313044 6.128048 3.364909 2.072401 45 H 3.472706 3.844657 6.735635 2.717752 2.046475 46 H 4.221848 4.646619 5.538240 2.604044 5.144141 47 H 3.518549 4.379326 6.626883 3.933248 5.938435 48 H 4.646061 3.475217 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389516 0.000000 9 N 9.081479 11.159240 7.616897 0.000000 10 C 1.321597 1.358164 5.708842 9.847148 0.000000 11 C 2.203400 1.322040 5.621471 11.238779 2.086609 12 C 2.430482 3.595003 3.343613 9.958941 3.466749 13 C 3.268458 4.342348 2.936242 9.932591 4.233657 14 C 4.599273 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710354 6.397645 1.304286 8.879956 5.967914 17 C 5.995939 8.001183 2.305011 7.760186 7.316406 18 C 5.206648 7.320442 1.376170 6.856125 6.510839 19 C 8.151991 10.289260 6.471223 1.163349 9.004564 20 C 5.574093 7.803860 2.454857 5.389471 6.796522 21 C 6.461066 8.718069 3.724407 4.831536 7.646992 22 C 7.173926 9.428372 4.867728 3.509041 8.249335 23 C 7.105580 9.309164 5.075066 2.592284 8.079763 24 C 6.307111 8.456203 4.238823 3.509309 7.275614 25 C 5.490987 7.664833 2.858262 4.832212 6.593757 26 C 3.957318 4.230380 4.394374 11.253221 4.541357 27 C 4.286093 4.257659 5.157090 11.402458 4.592489 28 C 5.350242 4.781229 6.512012 12.711426 5.402531 29 C 6.050890 5.254157 7.185997 13.809726 6.094646 30 C 5.823036 5.227656 6.663082 13.695346 6.055404 31 C 4.846142 4.735506 5.331357 12.482888 5.329156 32 H 2.100622 2.150663 6.334494 9.547317 1.081666 33 H 3.230931 2.150410 6.103761 12.181686 3.146733 34 H 3.242908 4.991483 1.871942 8.084205 4.357460 35 H 5.084451 6.085213 3.317764 10.924894 6.118983 36 H 6.859855 8.892860 3.349003 7.722091 8.169676 37 H 6.823187 9.041289 4.065997 5.637484 8.038950 38 H 7.994267 10.234686 5.828121 3.490079 9.040847 39 H 6.579736 8.605944 4.881072 3.490956 7.420501 40 H 5.109533 7.161721 2.511449 5.648274 6.179783 41 H 4.072321 4.328927 4.902363 10.586840 4.387593 42 H 6.988046 5.959703 8.262316 14.807605 6.902093 43 H 6.628148 5.917588 7.425746 14.614081 6.839500 44 H 3.262657 3.967569 4.052659 10.891571 4.125047 45 H 2.527290 4.201077 2.745479 9.134494 3.762568 46 H 5.591096 6.853020 2.959147 9.580230 6.575725 47 H 6.617682 7.836874 3.472865 10.541552 7.684961 48 H 6.028987 6.810042 4.157530 11.270973 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732626 4.781310 3.914690 4.691848 18 C 6.619401 4.331682 4.226572 3.661959 4.345279 19 C 10.280578 8.883285 8.850660 8.888979 9.228017 20 C 7.320896 5.299317 5.225560 4.916103 5.463686 21 C 8.295163 6.323275 6.462106 6.129651 6.763749 22 C 9.166414 7.399293 7.522800 7.323880 7.871965 23 C 9.169152 7.597750 7.555082 7.514610 7.902885 24 C 8.297741 6.772575 6.532898 6.569573 6.831094 25 C 7.331483 5.582446 5.284263 5.209783 5.523495 26 C 3.187097 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185381 4.691568 3.804257 4.784197 4.697695 29 C 4.494180 5.048796 4.347016 5.135729 5.138186 30 C 4.200644 4.366721 3.844401 4.425719 4.666269 31 C 3.552000 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801398 5.821325 34 H 4.364517 2.663457 1.921355 2.472201 3.049017 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685926 5.840133 4.953269 5.697664 37 H 8.534662 6.468513 6.753653 6.299213 7.052494 38 H 9.997836 8.253954 8.482715 8.257844 8.857758 39 H 8.554439 7.242217 6.880403 7.045089 7.164563 40 H 6.798007 5.117194 4.578753 4.582200 4.735994 41 H 3.863592 3.802571 2.722949 3.875166 3.838186 42 H 5.318188 6.093941 5.431337 6.189490 6.109523 43 H 4.864067 5.049450 4.694523 5.099556 5.379665 44 H 2.727915 1.090509 2.193503 2.811183 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308474 28 C 6.129100 8.515566 7.875227 11.751142 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933822 12.641656 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713089 32 H 6.758568 7.926623 7.031015 8.800480 7.105347 33 H 5.676882 7.564081 7.156314 11.192960 8.008631 34 H 2.412663 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646876 6.839745 42 H 7.644924 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765699 8.639045 13.542100 9.826070 44 H 3.359330 5.080110 4.953213 9.799768 6.063428 45 H 2.559073 3.872504 3.486169 8.044686 4.415593 46 H 2.756284 4.797772 4.168814 8.517943 5.050221 47 H 2.702939 4.532679 4.420993 9.432993 5.596841 48 H 3.435156 5.726846 5.396892 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057428 6.989171 28 C 10.013279 10.904893 10.627496 9.395519 8.354358 29 C 10.780198 11.772948 11.622259 10.444066 9.319513 30 C 10.267452 11.363563 11.376867 10.291348 9.073674 31 C 8.911884 10.034644 10.110763 9.076605 7.823993 32 H 7.864966 8.296961 8.020520 7.270407 6.782706 33 H 9.012663 9.970486 10.030226 9.139672 8.091017 34 H 5.029851 5.920563 5.767981 4.661208 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305644 6.341112 42 H 11.858765 12.839054 12.658863 11.460859 10.359860 43 H 11.003294 12.152283 12.248395 11.207929 9.956685 44 H 7.008990 8.164320 8.484997 7.726780 6.498045 45 H 5.334336 6.431878 6.740048 6.042490 4.861839 46 H 6.414724 7.393658 7.255675 6.089225 4.861901 47 H 6.811127 7.960447 8.092357 7.110083 5.798262 48 H 7.818086 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507432 5.412390 6.187790 6.973130 7.047631 33 H 3.029314 3.508544 3.876005 3.858796 3.417020 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272355 9.073398 10.446780 11.099618 10.461913 38 H 9.975271 10.539628 11.924920 12.764253 12.310573 39 H 8.075306 8.096908 9.379074 10.520103 10.510213 40 H 5.840336 6.067450 7.410482 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907887 4.960288 4.030875 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330040 3.685504 4.786103 5.491261 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363923 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428293 4.985355 4.936086 0.000000 35 H 2.822180 7.099968 4.713909 3.478382 0.000000 36 H 7.829333 8.731699 8.488281 5.171522 5.219351 37 H 9.082458 8.325340 9.186791 5.558730 6.815425 38 H 10.966864 9.045839 10.806700 6.942821 8.936760 39 H 9.374328 7.323540 9.420934 4.961557 8.060679 40 H 7.073803 6.435458 7.515645 2.703091 5.604247 41 H 3.371247 5.057706 4.093743 3.176216 4.531420 42 H 3.392062 7.730257 4.620849 6.934220 6.071495 43 H 2.137772 7.852091 3.940476 6.552809 4.572806 44 H 2.797304 5.163313 2.684336 3.641834 2.564979 45 H 4.096395 4.613535 3.793062 2.552807 3.055604 46 H 4.260121 7.310130 6.158559 2.615638 3.063795 47 H 4.433352 8.529830 6.745896 3.862468 2.517341 48 H 3.079646 7.765021 5.621517 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462534 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732029 9.991634 7.243309 5.377526 42 H 11.087154 12.184142 13.834842 11.494664 9.442914 43 H 9.714901 11.114551 13.068589 11.478568 9.188272 44 H 5.966025 7.011580 8.965279 8.253406 6.074692 45 H 4.771266 5.428257 7.243929 6.627383 4.575201 46 H 5.814009 6.860877 8.424756 6.308681 3.967764 47 H 5.432703 7.011867 8.900498 7.515369 5.117013 48 H 6.732084 8.111646 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509777 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758807 4.400523 47 H 4.916987 6.925735 6.014432 4.911438 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678857650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134794605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000158 -0.000003038 -0.000001799 2 9 -0.000000525 -0.000001564 -0.000000924 3 9 0.000002131 0.000002616 0.000001298 4 8 0.000000722 0.000000727 0.000000368 5 7 -0.000002198 0.000000744 0.000000809 6 7 -0.000002099 0.000001373 0.000001561 7 7 -0.000002899 0.000002042 0.000001975 8 7 0.000000499 -0.000000857 -0.000000788 9 7 0.000000159 0.000001939 0.000001265 10 6 -0.000002765 0.000002417 0.000001749 11 6 -0.000002161 0.000001231 0.000001030 12 6 -0.000001451 -0.000000379 -0.000000005 13 6 -0.000000040 -0.000000226 -0.000000097 14 6 0.000000854 -0.000001215 -0.000000991 15 6 0.000002245 -0.000001166 -0.000001157 16 6 0.000000305 -0.000001648 -0.000001158 17 6 -0.000000366 -0.000002545 -0.000001608 18 6 -0.000000125 -0.000001419 -0.000000635 19 6 -0.000000112 0.000001541 0.000000682 20 6 0.000000029 -0.000000651 -0.000000520 21 6 -0.000000666 -0.000001123 -0.000000433 22 6 -0.000000617 -0.000000419 -0.000000192 23 6 0.000000211 0.000000619 0.000000479 24 6 0.000000798 0.000001086 0.000000745 25 6 0.000000829 0.000000423 0.000000127 26 6 0.000000543 0.000000139 0.000000033 27 6 0.000001226 0.000001220 0.000000582 28 6 0.000001381 0.000001647 0.000000699 29 6 0.000001166 0.000000834 0.000000369 30 6 0.000000461 -0.000000224 -0.000000196 31 6 0.000000108 -0.000000474 -0.000000478 32 1 -0.000003048 0.000003029 0.000002494 33 1 -0.000002303 0.000000702 0.000000861 34 1 0.000000538 0.000000474 0.000000173 35 1 0.000000370 -0.000001977 -0.000001314 36 1 -0.000000709 -0.000003125 -0.000001924 37 1 -0.000001307 -0.000001923 -0.000000963 38 1 -0.000001260 -0.000000698 -0.000000248 39 1 0.000001362 0.000001968 0.000000962 40 1 0.000001352 0.000000715 0.000000184 41 1 0.000001462 0.000001836 0.000000927 42 1 0.000001361 0.000001140 0.000000499 43 1 0.000000160 -0.000000817 -0.000000536 44 1 -0.000001846 -0.000001007 -0.000000283 45 1 -0.000001689 -0.000000661 -0.000000072 46 1 0.000002735 -0.000000432 -0.000000751 47 1 0.000002739 -0.000001918 -0.000001714 48 1 0.000002599 -0.000000957 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000052 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= 2.14D-11 DEPred=-1.33D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00277 0.00319 0.00439 0.00801 Eigenvalues --- 0.00870 0.00975 0.01508 0.01618 0.01657 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02182 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02293 0.02323 0.02460 Eigenvalues --- 0.02493 0.02593 0.03181 0.03441 0.04679 Eigenvalues --- 0.04842 0.04904 0.05282 0.05538 0.05580 Eigenvalues --- 0.05639 0.06072 0.06307 0.06749 0.07364 Eigenvalues --- 0.07406 0.08478 0.08522 0.09377 0.12783 Eigenvalues --- 0.15317 0.15695 0.15850 0.15930 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16020 Eigenvalues --- 0.16053 0.16108 0.16208 0.17172 0.18589 Eigenvalues --- 0.19378 0.20689 0.21466 0.22018 0.22122 Eigenvalues --- 0.22658 0.22979 0.23472 0.23739 0.23993 Eigenvalues --- 0.24414 0.24735 0.24948 0.24976 0.25082 Eigenvalues --- 0.25246 0.25554 0.25821 0.25998 0.27946 Eigenvalues --- 0.28024 0.29197 0.29815 0.30286 0.30662 Eigenvalues --- 0.31983 0.33688 0.34400 0.34458 0.34585 Eigenvalues --- 0.34602 0.34853 0.34904 0.34993 0.35304 Eigenvalues --- 0.35365 0.35390 0.35428 0.35437 0.35471 Eigenvalues --- 0.35668 0.35919 0.36092 0.36759 0.37120 Eigenvalues --- 0.40924 0.41470 0.42301 0.42371 0.42899 Eigenvalues --- 0.43279 0.43881 0.45381 0.46477 0.46653 Eigenvalues --- 0.46809 0.47016 0.47302 0.47468 0.47803 Eigenvalues --- 0.48268 0.48388 0.49540 0.51539 0.52340 Eigenvalues --- 0.53372 0.54261 0.54980 0.56228 0.59470 Eigenvalues --- 0.63906 0.67578 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.93752027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19625384D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70029 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.069306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984242 6.706259 2 9 0 -2.014384 10.796733 2.824224 3 9 0 2.463612 9.476449 0.054174 4 8 0 1.049203 8.394202 4.507263 5 7 0 1.083078 11.159936 5.095575 6 7 0 2.108601 10.875452 5.924771 7 7 0 2.701092 12.489770 4.454108 8 7 0 -0.529423 7.361510 6.476582 9 7 0 3.815008 4.264373 11.912647 10 6 0 3.051127 11.699762 5.501949 11 6 0 1.454308 12.114802 4.224511 12 6 0 -0.144474 10.404093 5.144575 13 6 0 -0.084111 9.167659 4.204789 14 6 0 -1.387661 8.321997 4.372564 15 6 0 -1.376618 7.099734 3.447346 16 6 0 -1.519676 7.874216 5.800051 17 6 0 -2.201423 7.296690 8.061919 18 6 0 -0.888165 7.035729 7.764610 19 6 0 3.016116 4.736579 11.211097 20 6 0 0.111776 6.450669 8.664173 21 6 0 -0.089872 6.417314 10.052409 22 6 0 0.857260 5.852888 10.892008 23 6 0 2.034556 5.316122 10.349398 24 6 0 2.251908 5.351175 8.964625 25 6 0 1.295198 5.914908 8.134214 26 6 0 0.062796 9.644542 2.768811 27 6 0 1.203576 9.323556 2.033312 28 6 0 1.350467 9.800560 0.738696 29 6 0 0.394051 10.599753 0.128391 30 6 0 -0.749461 10.926333 0.851611 31 6 0 -0.894100 10.448242 2.145015 32 1 0 4.024329 11.735863 5.972667 33 1 0 0.793165 12.501535 3.462171 34 1 0 0.850099 7.942048 5.352277 35 1 0 -2.242519 8.956711 4.125370 36 1 0 -2.739557 7.104367 8.979583 37 1 0 -0.985721 6.851834 10.484627 38 1 0 0.697460 5.832424 11.965089 39 1 0 3.163907 4.934839 8.549118 40 1 0 1.454636 5.937193 7.061532 41 1 0 1.972554 8.706190 2.480948 42 1 0 0.543242 10.955743 -0.885261 43 1 0 -1.529955 11.547883 0.425554 44 1 0 -0.974886 11.057121 4.874057 45 1 0 -0.276500 10.078923 6.177710 46 1 0 -0.498342 6.482909 3.651041 47 1 0 -2.273703 6.494712 3.601351 48 1 0 -1.346474 7.412731 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893138 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414219 3.858138 5.491423 2.827815 0.000000 6 N 5.917872 5.159322 6.045424 3.047663 1.349146 7 N 7.604119 5.268645 5.338157 4.416474 2.190414 8 N 2.553794 5.229301 7.394494 2.727037 4.351479 9 N 9.344855 12.619548 13.023647 8.918793 10.073961 10 C 7.198375 5.800438 5.913251 3.990466 2.080810 11 C 6.559038 3.966098 5.036994 3.753255 1.344743 12 C 4.052484 3.005788 5.794378 2.422951 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985709 5.900301 2.441652 3.831604 15 C 3.744797 3.803003 5.648872 2.946809 5.025137 16 C 1.735293 4.200166 7.172784 2.922469 4.250479 17 C 1.714943 6.302280 9.520392 4.940311 5.874675 18 C 2.541743 6.310383 8.754561 4.026059 5.293262 19 C 8.184123 11.505261 12.134601 7.885958 9.077210 20 C 3.979970 7.583788 9.424360 4.683588 5.987947 21 C 4.700468 8.667740 10.763051 5.996184 6.959775 22 C 6.075079 9.888230 11.539896 6.874597 7.862212 23 C 6.759611 10.151811 11.112338 6.676529 7.915688 24 C 6.290316 9.249858 9.821346 5.529429 7.076539 25 C 4.973018 7.936091 8.907121 4.400248 6.065363 26 C 5.254807 2.375982 3.627867 2.357662 2.958247 27 C 6.423555 3.626439 2.351181 2.647256 3.572712 28 C 7.602490 4.082158 1.346369 4.033696 4.571848 29 C 7.848439 3.620342 2.355929 4.946534 5.045937 30 C 6.926564 2.346919 3.614125 4.796944 4.628607 31 C 5.593919 1.355658 4.073110 3.684525 3.622368 32 H 7.993134 6.874643 6.524519 4.708023 3.122809 33 H 6.729315 3.345992 4.853450 4.245934 2.133530 34 H 4.077172 4.769229 5.746973 0.978843 3.236506 35 H 2.858950 2.265107 6.244392 3.361204 4.105495 36 H 2.451055 7.214423 10.600125 6.001668 6.793062 37 H 4.426901 8.677682 11.295169 6.499900 7.202885 38 H 6.776669 10.749599 12.580465 7.893390 8.701799 39 H 7.115668 9.692828 9.658193 5.725011 7.416780 40 H 4.911206 7.321477 7.915013 3.567291 5.592860 41 H 6.561675 4.514852 2.593004 2.248525 3.694362 42 H 8.887258 4.508549 2.599744 5.991394 6.008620 43 H 7.368479 2.559788 4.514127 5.766985 5.365403 44 H 4.108802 2.313044 6.128055 3.364909 2.072403 45 H 3.472718 3.844654 6.735642 2.717750 2.046474 46 H 4.221840 4.646622 5.538221 2.604046 5.144137 47 H 3.518533 4.379333 6.626867 3.933249 5.938434 48 H 4.646053 3.475222 4.927541 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428482 6.389498 0.000000 9 N 9.081456 11.159201 7.616899 0.000000 10 C 1.321597 1.358164 5.708824 9.847110 0.000000 11 C 2.203400 1.322039 5.621458 11.238753 2.086609 12 C 2.430480 3.595003 3.343611 9.958939 3.466748 13 C 3.268468 4.342343 2.936242 9.932594 4.233661 14 C 4.599275 5.839083 2.466982 10.019228 5.691014 15 C 5.704422 6.833285 3.156349 10.327322 6.707203 16 C 4.710347 6.397640 1.304286 8.879958 5.967907 17 C 5.995936 8.001190 2.305011 7.760187 7.316404 18 C 5.206638 7.320434 1.376170 6.856126 6.510826 19 C 8.151968 10.289223 6.471224 1.163349 9.004527 20 C 5.574078 7.803843 2.454857 5.389471 6.796501 21 C 6.461089 8.718095 3.724413 4.831535 7.647013 22 C 7.173942 9.428387 4.867733 3.509040 8.249347 23 C 7.105558 9.309133 5.075067 2.592283 8.079730 24 C 6.307050 8.456127 4.238821 3.509310 7.275536 25 C 5.490925 7.664759 2.858258 4.832212 6.593682 26 C 3.957340 4.230385 4.394375 11.253225 4.541376 27 C 4.286130 4.257667 5.157088 11.402464 4.592521 28 C 5.350284 4.781248 6.512011 12.711432 5.402573 29 C 6.050927 5.254182 7.185996 13.809731 6.094686 30 C 5.823063 5.227680 6.663083 13.695350 6.055435 31 C 4.846161 4.735521 5.331358 12.482891 5.329177 32 H 2.100622 2.150663 6.334473 9.547269 1.081666 33 H 3.230931 2.150410 6.103750 12.181663 3.146732 34 H 3.242905 4.991459 1.871942 8.084209 4.357446 35 H 5.084452 6.085217 3.317764 10.924896 6.118985 36 H 6.859854 8.892871 3.349004 7.722095 8.169676 37 H 6.823242 9.041355 4.066006 5.637481 8.039007 38 H 7.994304 10.234727 5.828126 3.490078 9.040884 39 H 6.579646 8.605829 4.881068 3.490958 7.420386 40 H 5.109432 7.161605 2.511441 5.648274 6.179667 41 H 4.072360 4.328927 4.902361 10.586846 4.387623 42 H 6.988085 5.959733 8.262315 14.807611 6.902137 43 H 6.628171 5.917615 7.425747 14.614084 6.839530 44 H 3.262652 3.967575 4.052661 10.891569 4.125047 45 H 2.527280 4.201077 2.745474 9.134491 3.762562 46 H 5.591103 6.853005 2.959154 9.580242 6.575724 47 H 6.617685 7.836868 3.472867 10.541559 7.684961 48 H 6.029002 6.810041 4.157535 11.270983 6.880179 11 12 13 14 15 11 C 0.000000 12 C 2.515780 0.000000 13 C 3.324571 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811113 3.913765 2.553548 1.532997 0.000000 16 C 5.413823 2.953152 2.505734 1.501883 2.481030 17 C 7.162699 4.732640 4.781316 3.914690 4.691841 18 C 6.619400 4.331689 4.226577 3.661961 4.345279 19 C 10.280554 8.883283 8.850662 8.888982 9.228024 20 C 7.320888 5.299320 5.225564 4.916105 5.463688 21 C 8.295194 6.323307 6.462127 6.129658 6.763747 22 C 9.166436 7.399319 7.522818 7.323887 7.871965 23 C 9.169132 7.597750 7.555085 7.514613 7.902892 24 C 8.297680 6.772548 6.532884 6.569571 6.831107 25 C 7.331424 5.582416 5.284246 5.209781 5.523508 26 C 3.187091 2.502825 1.520209 2.534754 3.001395 27 C 3.557426 3.558758 2.529379 3.631767 3.688126 28 C 4.185380 4.691575 3.804258 4.784192 4.697684 29 C 4.494187 5.048801 4.347016 5.135725 5.138177 30 C 4.200655 4.366725 3.844402 4.425718 4.666265 31 C 3.552006 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157552 6.595790 7.552560 33 H 1.080664 2.847616 3.526446 4.801391 5.821309 34 H 4.364492 2.663452 1.921353 2.472199 3.049020 35 H 4.863115 2.745083 2.170145 1.093045 2.158209 36 H 8.081068 5.685941 5.840139 4.953268 5.697655 37 H 8.534731 6.468570 6.753689 6.299226 7.052488 38 H 9.997882 8.253994 8.482741 8.257853 8.857755 39 H 8.554345 7.242170 6.880376 7.045084 7.164580 40 H 6.797907 5.117135 4.578716 4.582193 4.736016 41 H 3.863577 3.802577 2.722950 3.875160 3.838174 42 H 5.318198 6.093947 5.431337 6.189486 6.109513 43 H 4.864082 5.049453 4.694523 5.099557 5.379663 44 H 2.727926 1.090509 2.193505 2.811189 4.225850 45 H 3.309907 1.091116 2.181704 2.753184 4.188164 46 H 5.988316 4.210885 2.772383 2.166502 1.092398 47 H 6.772872 4.711519 3.507577 2.172282 1.092946 48 H 5.768975 4.233593 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716933 3.032161 2.500747 3.716798 1.403201 22 C 5.971903 4.410160 3.771769 2.451249 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797189 24 C 5.532188 4.942880 3.760028 2.451199 2.424731 25 C 4.148580 3.760439 2.481918 3.717153 1.402991 26 C 3.850544 6.217402 5.715614 10.202078 6.705112 27 C 4.868779 7.214312 6.515927 10.419088 7.308477 28 C 6.129097 8.515566 7.875229 11.751147 8.693061 29 C 6.577129 8.977058 8.523977 12.809309 9.494954 30 C 5.864785 8.201892 7.933826 12.641660 9.044856 31 C 4.514005 6.830163 6.574582 11.406434 7.713093 32 H 6.758558 7.926614 7.030996 8.800433 7.105319 33 H 5.676883 7.564103 7.156318 11.192940 8.008627 34 H 2.412662 4.131638 3.108428 7.020857 3.706480 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824482 2.746879 2.727972 4.584404 2.163212 38 H 6.862383 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882386 4.631250 2.673440 3.409763 40 H 3.766952 4.026881 2.681383 4.593319 2.152995 41 H 4.889202 7.110274 6.236283 9.646881 6.839747 42 H 7.644922 10.048576 9.603942 13.824434 10.567571 43 H 6.510081 8.765704 8.639049 13.542103 9.826074 44 H 3.359338 5.080128 4.953223 9.799766 6.063433 45 H 2.559072 3.872517 3.486175 8.044684 4.415596 46 H 2.756284 4.797767 4.168816 8.517953 5.050226 47 H 2.702936 4.532665 4.420989 9.432998 5.596840 48 H 3.435156 5.726840 5.396893 10.189287 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968006 8.999675 8.949211 7.849416 6.649552 27 C 8.627002 9.520608 9.268622 8.057414 6.989154 28 C 10.013300 10.904912 10.627500 9.395506 8.354342 29 C 10.780218 11.772966 11.622263 10.444052 9.319497 30 C 10.267472 11.363581 11.376870 10.291336 9.073660 31 C 8.911905 10.034662 10.110766 9.076593 7.823979 32 H 7.864979 8.296965 8.020477 7.270318 6.782622 33 H 9.012698 9.970511 10.030210 9.139616 8.090962 34 H 5.029871 5.920580 5.767985 4.661196 3.470819 35 H 6.797956 8.064101 8.383661 7.524503 6.151327 36 H 2.940039 4.261532 5.278860 5.290427 4.290537 37 H 1.085434 2.135516 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395894 2.144952 1.084694 41 H 8.174324 8.951600 8.567900 7.305630 6.341094 42 H 11.858785 12.839073 12.658867 11.460845 10.359844 43 H 11.003314 12.152301 12.248399 11.207917 9.956673 44 H 7.009022 8.164346 8.484997 7.726757 6.498020 45 H 5.334370 6.431904 6.740047 6.042461 4.861806 46 H 6.414723 7.393659 7.255685 6.089243 4.861918 47 H 6.811113 7.960437 8.092361 7.110101 5.798282 48 H 7.818086 8.910456 8.888926 7.764460 6.488298 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507455 5.412430 6.187843 6.973179 7.047668 33 H 3.029289 3.508508 3.875973 3.858777 3.417013 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009110 5.062304 4.101967 36 H 7.271820 8.289981 9.586969 10.019023 9.199556 37 H 8.272390 9.073432 10.446815 11.099653 10.461948 38 H 9.975299 10.539657 11.924950 12.764282 12.310600 39 H 8.075280 8.096880 9.379045 10.520075 10.510188 40 H 5.840301 6.067412 7.410446 8.422158 8.265149 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977534 4.907893 4.960294 4.030879 45 H 3.453173 4.465114 5.683958 6.108614 5.413790 46 H 3.330035 3.685491 4.786089 5.491250 5.257745 47 H 4.009212 4.748955 5.679615 6.002476 5.433567 48 H 2.665092 3.207614 3.966941 4.283545 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363948 0.000000 33 H 2.966105 4.162843 0.000000 34 H 4.428292 4.985343 4.936057 0.000000 35 H 2.822181 7.099970 4.713914 3.478380 0.000000 36 H 7.829338 8.731692 8.488309 5.171527 5.219349 37 H 9.082493 8.325391 9.186863 5.558761 6.815438 38 H 10.966891 9.045870 10.806749 6.942845 8.936769 39 H 9.374304 7.323411 9.420845 4.961533 8.060672 40 H 7.073774 6.435334 7.515553 2.703047 5.604239 41 H 3.371247 5.057747 4.093703 3.176216 4.531415 42 H 3.392061 7.730312 4.620833 6.934219 6.071492 43 H 2.137771 7.852125 3.940480 6.552809 4.572807 44 H 2.797307 5.163311 2.684354 3.641832 2.564985 45 H 4.096396 4.613525 3.793070 2.552802 3.055599 46 H 4.260118 7.310132 6.158533 2.615643 3.063795 47 H 4.433353 8.529831 6.745886 3.862469 2.517341 48 H 3.079645 7.765035 5.621499 3.717315 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304208 4.963918 4.307886 0.000000 40 H 4.757359 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732062 9.991663 7.243279 5.377484 42 H 11.087155 12.184176 13.834872 11.494637 9.442881 43 H 9.714905 11.114586 13.068616 11.478544 9.188245 44 H 5.966044 7.011638 8.965319 8.253364 6.074643 45 H 4.771281 5.428318 7.243971 6.627335 4.575140 46 H 5.814002 6.860871 8.424754 6.308704 3.967793 47 H 5.432686 7.011842 8.900480 7.515398 5.117049 48 H 6.732076 8.111644 9.907445 8.018084 5.634641 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465562 5.956905 4.509781 0.000000 45 H 4.539679 7.164241 6.067643 1.773169 0.000000 46 H 3.523836 6.455166 6.092779 4.758811 4.400522 47 H 4.916975 6.925725 6.014431 4.911444 4.844896 48 H 3.563070 5.188431 4.586212 4.420228 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675371158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131308495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000034 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2523 531. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000331 -0.000003012 -0.000001922 2 9 -0.000000302 -0.000001666 -0.000000997 3 9 0.000002322 0.000002604 0.000001145 4 8 0.000000666 0.000000763 0.000000098 5 7 -0.000002106 0.000001138 0.000000655 6 7 -0.000002035 0.000001464 0.000001118 7 7 -0.000002803 0.000002305 0.000001646 8 7 0.000000050 -0.000000797 -0.000000587 9 7 0.000000005 0.000002037 0.000001106 10 6 -0.000002647 0.000002009 0.000002391 11 6 -0.000002762 0.000000800 0.000001409 12 6 -0.000001448 -0.000000637 -0.000000133 13 6 0.000000238 0.000000122 -0.000000309 14 6 0.000000728 -0.000001363 -0.000000856 15 6 0.000002332 -0.000000950 -0.000000952 16 6 0.000000604 -0.000001855 -0.000001052 17 6 -0.000000437 -0.000002462 -0.000001694 18 6 0.000000329 -0.000001477 -0.000000954 19 6 0.000000454 0.000001208 0.000001179 20 6 0.000000036 -0.000000680 -0.000000341 21 6 -0.000000753 -0.000000976 -0.000000856 22 6 -0.000000485 -0.000000452 -0.000000155 23 6 -0.000000222 0.000000829 0.000000449 24 6 0.000000711 0.000001125 0.000000386 25 6 0.000000679 0.000000398 0.000000155 26 6 0.000000435 0.000000190 0.000000069 27 6 0.000001282 0.000001272 0.000000544 28 6 0.000001132 0.000001581 0.000001145 29 6 0.000001246 0.000000903 0.000000162 30 6 0.000000548 -0.000000246 -0.000000230 31 6 -0.000000091 -0.000000544 -0.000000084 32 1 -0.000002902 0.000003132 0.000002467 33 1 -0.000002239 0.000000738 0.000000904 34 1 0.000000650 0.000000249 0.000000469 35 1 0.000000297 -0.000001937 -0.000001356 36 1 -0.000000640 -0.000003175 -0.000001782 37 1 -0.000001306 -0.000001847 -0.000000952 38 1 -0.000001215 -0.000000672 -0.000000186 39 1 0.000001382 0.000001888 0.000001007 40 1 0.000001305 0.000000698 0.000000223 41 1 0.000001421 0.000001868 0.000000887 42 1 0.000001340 0.000001154 0.000000506 43 1 0.000000114 -0.000000805 -0.000000557 44 1 -0.000001860 -0.000000984 -0.000000476 45 1 -0.000001706 -0.000000525 -0.000000056 46 1 0.000002689 -0.000000433 -0.000000779 47 1 0.000002694 -0.000002006 -0.000001755 48 1 0.000002601 -0.000000974 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000001353 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 0.000000091 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 96 DE= -7.05D-11 DEPred=-2.07D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00299 0.00333 0.00470 0.00698 Eigenvalues --- 0.00877 0.00974 0.01509 0.01621 0.01656 Eigenvalues --- 0.01814 0.01904 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02324 0.02456 Eigenvalues --- 0.02493 0.02629 0.03181 0.03445 0.04681 Eigenvalues --- 0.04847 0.04909 0.05276 0.05530 0.05562 Eigenvalues --- 0.05638 0.06064 0.06334 0.06713 0.07266 Eigenvalues --- 0.07391 0.08471 0.08501 0.09365 0.12757 Eigenvalues --- 0.15064 0.15732 0.15831 0.15926 0.15988 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16020 Eigenvalues --- 0.16046 0.16117 0.16169 0.17031 0.18570 Eigenvalues --- 0.19318 0.20779 0.21385 0.22014 0.22181 Eigenvalues --- 0.22714 0.22983 0.23440 0.23752 0.23993 Eigenvalues --- 0.24453 0.24742 0.24964 0.24983 0.25087 Eigenvalues --- 0.25212 0.25589 0.25818 0.26001 0.27794 Eigenvalues --- 0.28061 0.29205 0.29830 0.30297 0.30645 Eigenvalues --- 0.31974 0.33713 0.34390 0.34458 0.34585 Eigenvalues --- 0.34603 0.34850 0.34899 0.34981 0.35304 Eigenvalues --- 0.35366 0.35391 0.35422 0.35431 0.35467 Eigenvalues --- 0.35667 0.35918 0.36079 0.36754 0.37158 Eigenvalues --- 0.41078 0.41496 0.42159 0.42304 0.42946 Eigenvalues --- 0.43201 0.43753 0.45384 0.46435 0.46608 Eigenvalues --- 0.46803 0.47015 0.47279 0.47450 0.47788 Eigenvalues --- 0.48203 0.48296 0.49529 0.51717 0.52286 Eigenvalues --- 0.53363 0.54209 0.54926 0.56246 0.59572 Eigenvalues --- 0.63994 0.67628 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.01747613D-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= 2.37336824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60059 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70029 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15103 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 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D30 0.94435 -0.00000 0.00000 0.00001 0.00001 0.94436 D31 3.06665 0.00000 0.00000 0.00001 0.00001 3.06666 D32 -1.10345 0.00000 0.00000 0.00001 0.00001 -1.10344 D33 3.06523 -0.00000 0.00000 0.00001 0.00001 3.06524 D34 -1.09565 0.00000 0.00000 0.00001 0.00001 -1.09565 D35 1.01744 0.00000 0.00000 0.00001 0.00001 1.01744 D36 -1.11974 -0.00000 0.00000 0.00001 0.00001 -1.11974 D37 1.00256 0.00000 0.00000 0.00001 0.00001 1.00256 D38 3.11565 0.00000 0.00000 0.00001 0.00001 3.11565 D39 -1.04043 0.00000 0.00000 0.00000 0.00000 -1.04042 D40 1.07892 0.00000 0.00000 0.00000 0.00000 1.07892 D41 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 0.00000 0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 0.00000 0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 0.00000 0.00000 1.03097 D45 1.03262 0.00000 0.00000 0.00000 0.00000 1.03263 D46 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13121 D47 -1.06504 0.00000 0.00000 0.00000 0.00000 -1.06504 D48 -0.03454 -0.00000 0.00000 -0.00001 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-0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.978448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014386 10.796716 2.824220 3 9 0 2.463638 9.476478 0.054194 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083065 11.159941 5.095573 6 7 0 2.108606 10.875451 5.924745 7 7 0 2.701054 12.489805 4.454103 8 7 0 -0.529424 7.361499 6.476579 9 7 0 3.815002 4.264356 11.912642 10 6 0 3.051115 11.699780 5.501923 11 6 0 1.454269 12.114828 4.224521 12 6 0 -0.144480 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387659 8.321987 4.372562 15 6 0 -1.376608 7.099723 3.447344 16 6 0 -1.519676 7.874207 5.800048 17 6 0 -2.201419 7.296699 8.061922 18 6 0 -0.888163 7.035728 7.764610 19 6 0 3.016110 4.736564 11.211094 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089846 6.417363 10.052413 22 6 0 0.857284 5.852934 10.892012 23 6 0 2.034551 5.316111 10.349396 24 6 0 2.251877 5.351112 8.964617 25 6 0 1.295169 5.914849 8.134206 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323565 2.033322 28 6 0 1.350485 9.800577 0.738710 29 6 0 0.394068 10.599765 0.128402 30 6 0 -0.749451 10.926332 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735883 5.972625 33 1 0 0.793109 12.501569 3.462200 34 1 0 0.850101 7.942039 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739549 7.104382 8.979590 37 1 0 -0.985673 6.851928 10.484634 38 1 0 0.697505 5.832511 11.965097 39 1 0 3.163854 4.934732 8.549106 40 1 0 1.454586 5.937096 7.061521 41 1 0 1.972570 8.706204 2.480961 42 1 0 0.543263 10.955761 -0.885248 43 1 0 -1.529948 11.547878 0.425556 44 1 0 -0.974896 11.057106 4.874056 45 1 0 -0.276502 10.078917 6.177712 46 1 0 -0.498332 6.482899 3.651044 47 1 0 -2.273693 6.494700 3.601344 48 1 0 -1.346458 7.412721 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414207 3.858132 5.491405 2.827825 0.000000 6 N 5.917874 5.159314 6.045373 3.047655 1.349146 7 N 7.604107 5.268629 5.338137 4.416497 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351489 9 N 9.344854 12.619546 13.023640 8.918790 10.073977 10 C 7.198373 5.800425 5.913201 3.990472 2.080810 11 C 6.559019 3.966086 5.036997 3.753282 1.344743 12 C 4.052470 3.005789 5.794370 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441652 3.831606 15 C 3.744806 3.802999 5.648887 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302271 9.520393 4.940307 5.874666 18 C 2.541743 6.310378 8.754561 4.026055 5.293263 19 C 8.184122 11.505259 12.134596 7.885955 9.077226 20 C 3.979970 7.583784 9.424359 4.683584 5.987954 21 C 4.700469 8.667720 10.763031 5.996162 6.959743 22 C 6.075080 9.888213 11.539877 6.874578 7.862189 23 C 6.759610 10.151808 11.112333 6.676526 7.915702 24 C 6.290313 9.249870 9.821361 5.529445 7.076590 25 C 4.973014 7.936104 8.907139 4.400267 6.065416 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946534 5.045919 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993138 6.874629 6.524452 4.708023 3.122810 33 H 6.729288 3.345979 4.853488 4.245970 2.133529 34 H 4.077171 4.769230 5.746974 0.978844 3.236520 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600127 6.001663 6.793050 37 H 4.426903 8.677646 11.295135 6.499864 7.202821 38 H 6.776671 10.749574 12.580435 7.893362 8.701755 39 H 7.115664 9.692851 9.658224 5.725041 7.416859 40 H 4.911199 7.321503 7.915052 3.567337 5.592950 41 H 6.561677 4.514852 2.593004 2.248525 3.694352 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368474 2.559788 4.514126 5.766984 5.365388 44 H 4.108780 2.313044 6.128048 3.364909 2.072401 45 H 3.472706 3.844658 6.735635 2.717752 2.046475 46 H 4.221848 4.646619 5.538241 2.604044 5.144142 47 H 3.518549 4.379327 6.626883 3.933247 5.938435 48 H 4.646062 3.475218 4.927556 3.337844 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428497 6.389517 0.000000 9 N 9.081481 11.159243 7.616897 0.000000 10 C 1.321597 1.358164 5.708844 9.847151 0.000000 11 C 2.203400 1.322040 5.621472 11.238781 2.086609 12 C 2.430482 3.595003 3.343612 9.958940 3.466749 13 C 3.268458 4.342349 2.936242 9.932591 4.233657 14 C 4.599273 5.839087 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710355 6.397646 1.304286 8.879956 5.967915 17 C 5.995941 8.001184 2.305011 7.760186 7.316408 18 C 5.206650 7.320444 1.376170 6.856125 6.510841 19 C 8.151993 10.289263 6.471223 1.163349 9.004567 20 C 5.574095 7.803862 2.454857 5.389471 6.796525 21 C 6.461067 8.718070 3.724407 4.831536 7.646994 22 C 7.173928 9.428374 4.867728 3.509041 8.249337 23 C 7.105582 9.309167 5.075066 2.592284 8.079766 24 C 6.307113 8.456207 4.238823 3.509309 7.275618 25 C 5.490990 7.664836 2.858262 4.832211 6.593761 26 C 3.957316 4.230379 4.394374 11.253221 4.541355 27 C 4.286091 4.257659 5.157090 11.402458 4.592487 28 C 5.350239 4.781227 6.512012 12.711426 5.402528 29 C 6.050887 5.254154 7.185997 13.809726 6.094642 30 C 5.823033 5.227653 6.663082 13.695346 6.055401 31 C 4.846140 4.735504 5.331357 12.482888 5.329153 32 H 2.100622 2.150663 6.334496 9.547321 1.081666 33 H 3.230931 2.150410 6.103761 12.181687 3.146733 34 H 3.242909 4.991485 1.871942 8.084205 4.357461 35 H 5.084452 6.085212 3.317764 10.924894 6.118983 36 H 6.859858 8.892861 3.349003 7.722091 8.169678 37 H 6.823187 9.041289 4.065996 5.637484 8.038950 38 H 7.994267 10.234687 5.828121 3.490079 9.040849 39 H 6.579739 8.605949 4.881072 3.490956 7.420506 40 H 5.109536 7.161725 2.511449 5.648274 6.179787 41 H 4.072319 4.328928 4.902364 10.586840 4.387592 42 H 6.988043 5.959700 8.262316 14.807605 6.902089 43 H 6.628145 5.917584 7.425746 14.614081 6.839497 44 H 3.262657 3.967568 4.052658 10.891570 4.125047 45 H 2.527291 4.201077 2.745479 9.134493 3.762569 46 H 5.591096 6.853021 2.959147 9.580230 6.575726 47 H 6.617682 7.836874 3.472865 10.541553 7.684961 48 H 6.028986 6.810041 4.157530 11.270972 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619401 4.331682 4.226572 3.661959 4.345279 19 C 10.280580 8.883285 8.850660 8.888979 9.228017 20 C 7.320897 5.299316 5.225560 4.916103 5.463686 21 C 8.295162 6.323274 6.462105 6.129650 6.763749 22 C 9.166414 7.399292 7.522799 7.323880 7.871965 23 C 9.169153 7.597750 7.555082 7.514609 7.902885 24 C 8.297743 6.772575 6.532898 6.569573 6.831094 25 C 7.331486 5.582447 5.284263 5.209784 5.523495 26 C 3.187097 2.502822 1.520208 2.534756 3.001399 27 C 3.557435 3.558752 2.529378 3.631772 3.688136 28 C 4.185381 4.691567 3.804257 4.784197 4.697696 29 C 4.494178 5.048795 4.347016 5.135730 5.138186 30 C 4.200643 4.366721 3.844401 4.425719 4.666269 31 C 3.551998 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552555 33 H 1.080664 2.847614 3.526465 4.801398 5.821326 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685926 5.840133 4.953269 5.697664 37 H 8.534661 6.468511 6.753652 6.299213 7.052494 38 H 9.997836 8.253952 8.482714 8.257844 8.857758 39 H 8.554443 7.242218 6.880404 7.045089 7.164563 40 H 6.798010 5.117194 4.578754 4.582201 4.735994 41 H 3.863594 3.802571 2.722949 3.875166 3.838186 42 H 5.318186 6.093941 5.431337 6.189490 6.109524 43 H 4.864064 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988334 4.210885 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715610 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875227 11.751142 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933822 12.641656 9.044853 31 C 4.514004 6.830157 6.574578 11.406430 7.713089 32 H 6.758570 7.926626 7.031018 8.800484 7.105350 33 H 5.676882 7.564080 7.156314 11.192962 8.008632 34 H 2.412662 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611640 2.942258 37 H 4.824474 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765699 8.639045 13.542100 9.826070 44 H 3.359329 5.080109 4.953212 9.799767 6.063426 45 H 2.559073 3.872504 3.486169 8.044685 4.415593 46 H 2.756284 4.797772 4.168814 8.517943 5.050221 47 H 2.702940 4.532679 4.420994 9.432993 5.596842 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999657 8.949207 7.849430 6.649568 27 C 8.626981 9.520589 9.268618 8.057428 6.989172 28 C 10.013279 10.904893 10.627496 9.395520 8.354358 29 C 10.780197 11.772947 11.622259 10.444066 9.319513 30 C 10.267451 11.363562 11.376867 10.291349 9.073674 31 C 8.911883 10.034643 10.110763 9.076606 7.823993 32 H 7.864968 8.296964 8.020524 7.270412 6.782710 33 H 9.012662 9.970486 10.030227 9.139674 8.091019 34 H 5.029851 5.920562 5.767981 4.661209 3.470836 35 H 6.797949 8.064096 8.383660 7.524506 6.151332 36 H 2.940045 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951581 8.567896 7.305645 6.341113 42 H 11.858765 12.839054 12.658863 11.460859 10.359860 43 H 11.003293 12.152283 12.248395 11.207930 9.956686 44 H 7.008988 8.164318 8.484995 7.726780 6.498045 45 H 5.334334 6.431876 6.740047 6.042490 4.861839 46 H 6.414724 7.393658 7.255675 6.089225 4.861900 47 H 6.811128 7.960448 8.092358 7.110083 5.798263 48 H 7.818086 8.910453 8.888918 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412387 6.187786 6.973125 7.047627 33 H 3.029315 3.508546 3.876007 3.858796 3.417019 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272354 9.073397 10.446779 11.099617 10.461912 38 H 9.975271 10.539627 11.924919 12.764253 12.310572 39 H 8.075307 8.096909 9.379075 10.520104 10.510214 40 H 5.840337 6.067451 7.410483 8.422192 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030875 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330040 3.685505 4.786105 5.491262 5.257752 47 H 4.009215 4.748965 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985356 4.936088 0.000000 35 H 2.822180 7.099968 4.713908 3.478381 0.000000 36 H 7.829332 8.731702 8.488280 5.171522 5.219351 37 H 9.082457 8.325342 9.186788 5.558729 6.815425 38 H 10.966863 9.045842 10.806699 6.942821 8.936760 39 H 9.374329 7.323546 9.420938 4.961558 8.060679 40 H 7.073804 6.435463 7.515649 2.703092 5.604247 41 H 3.371247 5.057704 4.093746 3.176216 4.531420 42 H 3.392062 7.730252 4.620850 6.934220 6.071495 43 H 2.137772 7.852087 3.940474 6.552809 4.572806 44 H 2.797304 5.163313 2.684335 3.641834 2.564979 45 H 4.096395 4.613535 3.793062 2.552807 3.055605 46 H 4.260121 7.310130 6.158561 2.615638 3.063795 47 H 4.433353 8.529830 6.745896 3.862467 2.517340 48 H 3.079646 7.765019 5.621518 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732028 9.991633 7.243310 5.377527 42 H 11.087154 12.184141 13.834842 11.494665 9.442915 43 H 9.714901 11.114550 13.068588 11.478569 9.188273 44 H 5.966024 7.011577 8.965277 8.253406 6.074693 45 H 4.771266 5.428255 7.243927 6.627382 4.575201 46 H 5.814008 6.860877 8.424756 6.308680 3.967764 47 H 5.432703 7.011868 8.900499 7.515369 5.117013 48 H 6.732084 8.111646 9.907445 8.018068 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956900 4.509778 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455180 6.092784 4.758806 4.400523 47 H 4.916987 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679086569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135023502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000036 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 589. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000197 -0.000003041 -0.000001770 2 9 -0.000000533 -0.000001570 -0.000000918 3 9 0.000002146 0.000002609 0.000001289 4 8 0.000000732 0.000000725 0.000000383 5 7 -0.000002185 0.000000497 0.000001057 6 7 -0.000002222 0.000001482 0.000001386 7 7 -0.000002640 0.000002082 0.000002037 8 7 0.000000435 -0.000000833 -0.000000839 9 7 0.000000031 0.000002001 0.000001157 10 6 -0.000002843 0.000002438 0.000001720 11 6 -0.000002239 0.000001178 0.000001044 12 6 -0.000001369 -0.000000281 0.000000013 13 6 -0.000000070 -0.000000228 -0.000000075 14 6 0.000000885 -0.000001154 -0.000001016 15 6 0.000002208 -0.000001187 -0.000001175 16 6 0.000000397 -0.000001722 -0.000001073 17 6 -0.000000392 -0.000002549 -0.000001561 18 6 -0.000000125 -0.000001388 -0.000000742 19 6 0.000000343 0.000001296 0.000001079 20 6 0.000000030 -0.000000658 -0.000000512 21 6 -0.000000716 -0.000001115 -0.000000446 22 6 -0.000000878 -0.000000302 -0.000000109 23 6 0.000000106 0.000000676 0.000000332 24 6 0.000000812 0.000001111 0.000000492 25 6 0.000000811 0.000000458 0.000000082 26 6 0.000000506 0.000000156 0.000000027 27 6 0.000001192 0.000001199 0.000000638 28 6 0.000001415 0.000001652 0.000000643 29 6 0.000001116 0.000000859 0.000000368 30 6 0.000000437 -0.000000240 -0.000000127 31 6 0.000000179 -0.000000476 -0.000000556 32 1 -0.000003051 0.000003035 0.000002489 33 1 -0.000002352 0.000000747 0.000000769 34 1 0.000000555 0.000000489 0.000000161 35 1 0.000000370 -0.000001979 -0.000001316 36 1 -0.000000718 -0.000003118 -0.000001933 37 1 -0.000001277 -0.000001943 -0.000000958 38 1 -0.000001239 -0.000000719 -0.000000186 39 1 0.000001415 0.000001946 0.000000976 40 1 0.000001363 0.000000708 0.000000219 41 1 0.000001474 0.000001832 0.000000934 42 1 0.000001370 0.000001137 0.000000491 43 1 0.000000169 -0.000000823 -0.000000532 44 1 -0.000001846 -0.000001019 -0.000000267 45 1 -0.000001694 -0.000000656 -0.000000122 46 1 0.000002741 -0.000000429 -0.000000750 47 1 0.000002749 -0.000001916 -0.000001716 48 1 0.000002599 -0.000000968 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001349 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 0.000000062 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= 6.59D-11 DEPred=-2.98D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00201 0.00273 0.00319 0.00436 0.00837 Eigenvalues --- 0.00868 0.00977 0.01509 0.01620 0.01656 Eigenvalues --- 0.01814 0.01902 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02293 0.02326 0.02461 Eigenvalues --- 0.02493 0.02593 0.03182 0.03443 0.04677 Eigenvalues --- 0.04842 0.04906 0.05282 0.05543 0.05585 Eigenvalues --- 0.05640 0.06078 0.06305 0.06751 0.07379 Eigenvalues --- 0.07420 0.08478 0.08527 0.09381 0.12791 Eigenvalues --- 0.15329 0.15716 0.15855 0.15946 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16020 Eigenvalues --- 0.16057 0.16113 0.16215 0.17183 0.18591 Eigenvalues --- 0.19403 0.20709 0.21508 0.22020 0.22126 Eigenvalues --- 0.22655 0.22981 0.23479 0.23735 0.23997 Eigenvalues --- 0.24429 0.24733 0.24954 0.24978 0.25085 Eigenvalues --- 0.25253 0.25561 0.25822 0.26008 0.27994 Eigenvalues --- 0.28030 0.29206 0.29848 0.30298 0.30678 Eigenvalues --- 0.32033 0.33696 0.34400 0.34457 0.34586 Eigenvalues --- 0.34601 0.34852 0.34910 0.34994 0.35303 Eigenvalues --- 0.35366 0.35388 0.35420 0.35433 0.35473 Eigenvalues --- 0.35668 0.35919 0.36122 0.36760 0.37109 Eigenvalues --- 0.41372 0.41457 0.42271 0.42337 0.42850 Eigenvalues --- 0.43375 0.43904 0.45385 0.46249 0.46616 Eigenvalues --- 0.46801 0.46951 0.47284 0.47497 0.47818 Eigenvalues --- 0.48292 0.48420 0.49503 0.51564 0.52402 Eigenvalues --- 0.53411 0.54238 0.54855 0.56219 0.59457 Eigenvalues --- 0.64131 0.67635 1.26131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.63176061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53932 0.46068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 -0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 0.00000 2.56182 R4 2.54427 0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 -0.00000 0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 -0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 0.00000 2.54120 R9 2.72578 -0.00000 -0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.04405 -0.00000 -0.00000 0.00000 -0.00000 2.04405 R17 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 0.00000 2.93706 R19 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 -0.00000 0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 -0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 -0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 -0.00000 0.00000 -0.00000 2.06537 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 0.00000 2.77178 R32 2.70030 0.00000 -0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 -0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 -0.00000 0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 -0.00000 0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63026 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 -0.00000 0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 -0.00000 0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 0.00000 2.25109 A6 1.78641 -0.00000 -0.00000 0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 0.00000 2.01068 A10 2.12145 -0.00000 -0.00000 0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92757 -0.00000 -0.00000 0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 0.00000 1.90269 A17 1.86639 0.00000 -0.00000 0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 0.00000 1.93474 A19 1.91788 0.00000 -0.00000 0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 -0.00000 0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 -0.00000 0.00000 -0.00000 1.91674 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 0.00000 1.90219 A26 1.93023 -0.00000 -0.00000 0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 -0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 -0.00000 0.00000 -0.00000 1.90935 A32 1.89582 0.00000 -0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 -0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 -0.00000 0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 -0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 -0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 0.00000 1.89241 A39 1.98202 -0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 -0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A44 2.24822 0.00000 0.00000 -0.00000 0.00000 2.24822 A45 1.99045 -0.00000 -0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 -0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07815 -0.00000 -0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A62 2.10192 -0.00000 -0.00000 0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 -0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 0.00000 2.10013 A67 2.13671 0.00000 -0.00000 0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 -0.00000 0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 -0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 -0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 A74 2.13572 -0.00000 -0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 A76 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A77 2.11950 0.00000 -0.00000 0.00000 -0.00000 2.11950 A78 2.08233 0.00000 -0.00000 0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 -0.00000 0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 -0.00000 0.00000 2.14550 A84 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 -0.00000 0.00000 0.00746 D4 -3.10983 0.00000 -0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 -0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 -0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 -0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 -0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 -0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 -0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 -0.00001 0.00000 -0.00001 -1.55461 D15 2.58914 -0.00000 -0.00001 0.00000 -0.00001 2.58913 D16 0.54024 -0.00000 -0.00001 0.00000 -0.00001 0.54023 D17 1.47954 -0.00000 -0.00001 0.00000 -0.00001 1.47953 D18 -0.65991 -0.00000 -0.00001 0.00000 -0.00001 -0.65992 D19 -2.70881 -0.00000 -0.00001 0.00000 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 -0.00000 0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 -0.00000 0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 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=-2.139162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984244 6.706260 2 9 0 -2.014386 10.796723 2.824221 3 9 0 2.463627 9.476465 0.054186 4 8 0 1.049204 8.394198 4.507265 5 7 0 1.083071 11.159939 5.095574 6 7 0 2.108605 10.875450 5.924755 7 7 0 2.701072 12.489788 4.454104 8 7 0 -0.529424 7.361504 6.476581 9 7 0 3.815007 4.264365 11.912644 10 6 0 3.051122 11.699769 5.501932 11 6 0 1.454287 12.114816 4.224516 12 6 0 -0.144477 10.404089 5.144576 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387661 8.321992 4.372564 15 6 0 -1.376614 7.099729 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201421 7.296694 8.061920 18 6 0 -0.888165 7.035728 7.764610 19 6 0 3.016114 4.736572 11.211095 20 6 0 0.111775 6.450667 8.664173 21 6 0 -0.089860 6.417338 10.052411 22 6 0 0.857272 5.852910 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251893 5.351145 8.964621 25 6 0 1.295184 5.914880 8.134210 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323561 2.033318 28 6 0 1.350478 9.800569 0.738704 29 6 0 0.394061 10.599759 0.128397 30 6 0 -0.749455 10.926332 0.851613 31 6 0 -0.894098 10.448238 2.145016 32 1 0 4.024328 11.735871 5.972641 33 1 0 0.793134 12.501555 3.462188 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956706 4.125369 36 1 0 -2.739553 7.104374 8.979587 37 1 0 -0.985698 6.851879 10.484631 38 1 0 0.697482 5.832466 11.965093 39 1 0 3.163881 4.934787 8.549112 40 1 0 1.454611 5.937146 7.061527 41 1 0 1.972563 8.706197 2.480957 42 1 0 0.543255 10.955753 -0.885253 43 1 0 -1.529951 11.547879 0.425555 44 1 0 -0.974891 11.057113 4.874055 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498338 6.482905 3.651042 47 1 0 -2.273700 6.494707 3.601348 48 1 0 -1.346468 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414214 3.858135 5.491412 2.827821 0.000000 6 N 5.917875 5.159318 6.045393 3.047658 1.349146 7 N 7.604114 5.268636 5.338143 4.416486 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351485 9 N 9.344855 12.619547 13.023641 8.918791 10.073970 10 C 7.198376 5.800431 5.913220 3.990468 2.080810 11 C 6.559030 3.966092 5.036995 3.753270 1.344743 12 C 4.052478 3.005789 5.794373 2.422953 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744801 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302276 9.520393 4.940309 5.874671 18 C 2.541743 6.310381 8.754561 4.026057 5.293263 19 C 8.184123 11.505261 12.134597 7.885956 9.077219 20 C 3.979970 7.583786 9.424359 4.683585 5.987951 21 C 4.700469 8.667731 10.763041 5.996173 6.959761 22 C 6.075080 9.888222 11.539885 6.874588 7.862202 23 C 6.759611 10.151810 11.112334 6.676527 7.915696 24 C 6.290315 9.249863 9.821352 5.529436 7.076564 25 C 4.973016 7.936097 8.907128 4.400256 6.065389 26 C 5.254806 2.375982 3.627868 2.357661 2.958243 27 C 6.423556 3.626439 2.351181 2.647256 3.572705 28 C 7.602491 4.082157 1.346369 4.033695 4.571838 29 C 7.848440 3.620342 2.355929 4.946534 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993138 6.874635 6.524477 4.708021 3.122810 33 H 6.729302 3.345986 4.853472 4.245956 2.133529 34 H 4.077173 4.769230 5.746973 0.978843 3.236514 35 H 2.858950 2.265104 6.244396 3.361204 4.105493 36 H 2.451056 7.214419 10.600126 6.001666 6.793056 37 H 4.426902 8.677665 11.295152 6.499883 7.202855 38 H 6.776670 10.749587 12.580449 7.893376 8.701778 39 H 7.115666 9.692838 9.658206 5.725025 7.416819 40 H 4.911203 7.321489 7.915031 3.567312 5.592904 41 H 6.561677 4.514852 2.593004 2.248525 3.694356 42 H 8.887260 4.508549 2.599744 5.991394 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365395 44 H 4.108793 2.313044 6.128049 3.364909 2.072402 45 H 3.472713 3.844656 6.735638 2.717752 2.046474 46 H 4.221844 4.646618 5.538232 2.604045 5.144140 47 H 3.518540 4.379328 6.626877 3.933248 5.938435 48 H 4.646057 3.475217 4.927552 3.337848 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389508 0.000000 9 N 9.081469 11.159223 7.616898 0.000000 10 C 1.321597 1.358164 5.708835 9.847131 0.000000 11 C 2.203400 1.322040 5.621466 11.238768 2.086609 12 C 2.430481 3.595003 3.343612 9.958940 3.466748 13 C 3.268462 4.342346 2.936242 9.932592 4.233658 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704418 6.833288 3.156347 10.327318 6.707201 16 C 4.710352 6.397644 1.304286 8.879957 5.967911 17 C 5.995940 8.001188 2.305011 7.760187 7.316408 18 C 5.206646 7.320440 1.376170 6.856126 6.510835 19 C 8.151981 10.289244 6.471224 1.163349 9.004548 20 C 5.574087 7.803854 2.454857 5.389471 6.796514 21 C 6.461080 8.718085 3.724410 4.831536 7.647006 22 C 7.173937 9.428382 4.867730 3.509041 8.249344 23 C 7.105571 9.309151 5.075067 2.592284 8.079749 24 C 6.307081 8.456167 4.238822 3.509310 7.275577 25 C 5.490957 7.664798 2.858260 4.832212 6.593721 26 C 3.957326 4.230381 4.394374 11.253222 4.541363 27 C 4.286106 4.257660 5.157089 11.402459 4.592499 28 C 5.350257 4.781234 6.512011 12.711427 5.402545 29 C 6.050903 5.254165 7.185997 13.809727 6.094660 30 C 5.823046 5.227664 6.663083 13.695347 6.055415 31 C 4.846149 4.735511 5.331357 12.482889 5.329163 32 H 2.100622 2.150663 6.334485 9.547296 1.081666 33 H 3.230931 2.150410 6.103757 12.181676 3.146732 34 H 3.242906 4.991472 1.871943 8.084206 4.357453 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859858 8.892867 3.349004 7.722093 8.169679 37 H 6.823218 9.041325 4.066001 5.637483 8.038983 38 H 7.994288 10.234710 5.828124 3.490079 9.040869 39 H 6.579691 8.605889 4.881070 3.490957 7.420445 40 H 5.109482 7.161665 2.511445 5.648274 6.179726 41 H 4.072335 4.328925 4.902362 10.586841 4.387602 42 H 6.988060 5.959712 8.262316 14.807607 6.902108 43 H 6.628156 5.917597 7.425746 14.614082 6.839511 44 H 3.262655 3.967571 4.052661 10.891570 4.125047 45 H 2.527287 4.201077 2.745477 9.134493 3.762566 46 H 5.591098 6.853013 2.959151 9.580237 6.575724 47 H 6.617683 7.836871 3.472866 10.541556 7.684961 48 H 6.028993 6.810041 4.157533 11.270979 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505734 1.501883 2.481029 17 C 7.162693 4.732634 4.781313 3.914690 4.691844 18 C 6.619402 4.331686 4.226575 3.661960 4.345279 19 C 10.280568 8.883285 8.850661 8.888981 9.228022 20 C 7.320893 5.299319 5.225562 4.916104 5.463687 21 C 8.295180 6.323292 6.462116 6.129654 6.763748 22 C 9.166426 7.399306 7.522808 7.323884 7.871965 23 C 9.169143 7.597750 7.555083 7.514611 7.902889 24 C 8.297712 6.772561 6.532890 6.569572 6.831101 25 C 7.331455 5.582431 5.284254 5.209782 5.523502 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529378 3.631771 3.688133 28 C 4.185380 4.691570 3.804257 4.784195 4.697691 29 C 4.494182 5.048798 4.347016 5.135728 5.138182 30 C 4.200648 4.366722 3.844402 4.425718 4.666267 31 C 3.552002 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157547 6.595789 7.552557 33 H 1.080664 2.847615 3.526458 4.801395 5.821319 34 H 4.364507 2.663455 1.921355 2.472201 3.049020 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081059 5.685934 5.840136 4.953269 5.697659 37 H 8.534698 6.468542 6.753671 6.299220 7.052491 38 H 9.997860 8.253974 8.482728 8.257849 8.857757 39 H 8.554394 7.242193 6.880389 7.045087 7.164572 40 H 6.797959 5.117164 4.578733 4.582197 4.736005 41 H 3.863585 3.802573 2.722950 3.875164 3.838182 42 H 5.318191 6.093943 5.431337 6.189488 6.109519 43 H 4.864072 5.049451 4.694523 5.099557 5.379663 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181705 2.753185 4.188165 46 H 5.988326 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214312 6.515927 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933824 12.641657 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758565 7.926622 7.031009 8.800459 7.105336 33 H 5.676884 7.564092 7.156317 11.192952 8.008630 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889205 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048576 9.603941 13.824431 10.567569 43 H 6.510080 8.765702 8.639047 13.542101 9.826071 44 H 3.359334 5.080120 4.953218 9.799768 6.063431 45 H 2.559074 3.872512 3.486173 8.044686 4.415595 46 H 2.756284 4.797770 4.168816 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432996 5.596841 48 H 3.435155 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949208 7.849422 6.649559 27 C 8.626992 9.520598 9.268619 8.057419 6.989162 28 C 10.013289 10.904902 10.627497 9.395511 8.354349 29 C 10.780208 11.772957 11.622260 10.444058 9.319504 30 C 10.267462 11.363571 11.376868 10.291341 9.073666 31 C 8.911894 10.034652 10.110764 9.076598 7.823985 32 H 7.864977 8.296968 8.020502 7.270365 6.782666 33 H 9.012681 9.970500 10.030220 9.139646 8.090991 34 H 5.029860 5.920571 5.767982 4.661201 3.470826 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174313 8.951589 8.567897 7.305636 6.341102 42 H 11.858775 12.839063 12.658864 11.460851 10.359851 43 H 11.003304 12.152292 12.248396 11.207922 9.956678 44 H 7.009007 8.164334 8.484997 7.726768 6.498032 45 H 5.334354 6.431892 6.740048 6.042476 4.861823 46 H 6.414724 7.393659 7.255681 6.089235 4.861910 47 H 6.811120 7.960442 8.092360 7.110093 5.798273 48 H 7.818086 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412403 6.187807 6.973147 7.047644 33 H 3.029305 3.508531 3.875993 3.858789 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009113 5.062307 4.101968 36 H 7.271818 8.289980 9.586968 10.019023 9.199555 37 H 8.272373 9.073415 10.446797 11.099636 10.461931 38 H 9.975285 10.539641 11.924934 12.764267 12.310586 39 H 8.075292 8.096893 9.379058 10.520088 10.510199 40 H 5.840318 6.067430 7.410463 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330037 3.685498 4.786097 5.491256 5.257747 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207621 3.966949 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363932 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985348 4.936075 0.000000 35 H 2.822181 7.099967 4.713911 3.478381 0.000000 36 H 7.829336 8.731700 8.488294 5.171525 5.219350 37 H 9.082476 8.325371 9.186827 5.558745 6.815432 38 H 10.966878 9.045860 10.806725 6.942833 8.936764 39 H 9.374315 7.323477 9.420892 4.961543 8.060675 40 H 7.073788 6.435397 7.515601 2.703068 5.604242 41 H 3.371247 5.057719 4.093728 3.176216 4.531419 42 H 3.392061 7.730276 4.620843 6.934220 6.071495 43 H 2.137771 7.852103 3.940478 6.552809 4.572806 44 H 2.797304 5.163313 2.684342 3.641834 2.564980 45 H 4.096395 4.613532 3.793065 2.552806 3.055601 46 H 4.260118 7.310130 6.158549 2.615642 3.063795 47 H 4.433352 8.529829 6.745892 3.862469 2.517341 48 H 3.079645 7.765026 5.621510 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732045 9.991647 7.243292 5.377504 42 H 11.087155 12.184159 13.834857 11.494649 9.442897 43 H 9.714904 11.114569 13.068602 11.478555 9.188257 44 H 5.966035 7.011610 8.965300 8.253385 6.074668 45 H 4.771274 5.428289 7.243950 6.627359 4.575171 46 H 5.814006 6.860875 8.424756 6.308693 3.967780 47 H 5.432694 7.011854 8.900490 7.515384 5.117032 48 H 6.732080 8.111645 9.907446 8.018077 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539676 7.164237 6.067642 1.773169 0.000000 46 H 3.523845 6.455173 6.092779 4.758808 4.400523 47 H 4.916983 6.925731 6.014431 4.911440 4.844898 48 H 3.563077 5.188438 4.586212 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677398218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133335313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 856. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000250 -0.000002994 -0.000001912 2 9 -0.000000497 -0.000001591 -0.000000935 3 9 0.000002122 0.000002637 0.000001290 4 8 0.000000616 0.000000752 0.000000345 5 7 -0.000001982 0.000000823 0.000000701 6 7 -0.000002243 0.000001395 0.000001333 7 7 -0.000002913 0.000002206 0.000001807 8 7 0.000000381 -0.000000908 -0.000000567 9 7 0.000000149 0.000001953 0.000001251 10 6 -0.000002670 0.000002235 0.000002041 11 6 -0.000002457 0.000001086 0.000001190 12 6 -0.000001431 -0.000000369 0.000000034 13 6 0.000000153 -0.000000160 -0.000000137 14 6 0.000000747 -0.000001309 -0.000000957 15 6 0.000002298 -0.000001128 -0.000001132 16 6 0.000000390 -0.000001632 -0.000001122 17 6 -0.000000324 -0.000002557 -0.000001555 18 6 0.000000113 -0.000001412 -0.000000893 19 6 0.000000080 0.000001412 0.000000847 20 6 0.000000009 -0.000000673 -0.000000440 21 6 -0.000000684 -0.000001049 -0.000000636 22 6 -0.000000663 -0.000000385 -0.000000114 23 6 0.000000061 0.000000701 0.000000440 24 6 0.000000792 0.000001089 0.000000523 25 6 0.000000705 0.000000424 0.000000152 26 6 0.000000548 0.000000165 0.000000005 27 6 0.000001168 0.000001275 0.000000579 28 6 0.000001437 0.000001573 0.000000805 29 6 0.000001160 0.000000856 0.000000329 30 6 0.000000453 -0.000000209 -0.000000234 31 6 0.000000127 -0.000000550 -0.000000323 32 1 -0.000002989 0.000003058 0.000002483 33 1 -0.000002251 0.000000684 0.000000903 34 1 0.000000554 0.000000450 0.000000193 35 1 0.000000351 -0.000001982 -0.000001330 36 1 -0.000000705 -0.000003149 -0.000001863 37 1 -0.000001288 -0.000001875 -0.000000959 38 1 -0.000001220 -0.000000675 -0.000000212 39 1 0.000001373 0.000001910 0.000000987 40 1 0.000001330 0.000000689 0.000000218 41 1 0.000001445 0.000001854 0.000000908 42 1 0.000001363 0.000001150 0.000000484 43 1 0.000000144 -0.000000807 -0.000000550 44 1 -0.000001829 -0.000001027 -0.000000325 45 1 -0.000001710 -0.000000618 -0.000000086 46 1 0.000002711 -0.000000430 -0.000000762 47 1 0.000002727 -0.000001931 -0.000001722 48 1 0.000002598 -0.000000960 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001345 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 0.000000025 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= -4.23D-11 DEPred=-2.14D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00343 0.00474 0.00697 Eigenvalues --- 0.00877 0.00974 0.01515 0.01623 0.01657 Eigenvalues --- 0.01813 0.01904 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02180 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02324 0.02456 Eigenvalues --- 0.02494 0.02634 0.03181 0.03446 0.04681 Eigenvalues --- 0.04849 0.04908 0.05275 0.05530 0.05558 Eigenvalues --- 0.05638 0.06066 0.06325 0.06708 0.07260 Eigenvalues --- 0.07403 0.08474 0.08506 0.09361 0.12757 Eigenvalues --- 0.15028 0.15724 0.15842 0.15937 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16020 Eigenvalues --- 0.16051 0.16121 0.16172 0.17034 0.18558 Eigenvalues --- 0.19289 0.20759 0.21423 0.22013 0.22174 Eigenvalues --- 0.22705 0.22980 0.23444 0.23757 0.23990 Eigenvalues --- 0.24473 0.24744 0.24963 0.24978 0.25092 Eigenvalues --- 0.25216 0.25581 0.25821 0.26001 0.27757 Eigenvalues --- 0.28142 0.29212 0.29855 0.30320 0.30663 Eigenvalues --- 0.31941 0.33723 0.34386 0.34456 0.34573 Eigenvalues --- 0.34604 0.34852 0.34888 0.34984 0.35303 Eigenvalues --- 0.35366 0.35391 0.35420 0.35431 0.35470 Eigenvalues --- 0.35666 0.35918 0.36086 0.36765 0.37177 Eigenvalues --- 0.41101 0.41504 0.42186 0.42303 0.42990 Eigenvalues --- 0.43361 0.43741 0.45383 0.46379 0.46622 Eigenvalues --- 0.46789 0.47012 0.47271 0.47486 0.47801 Eigenvalues --- 0.48228 0.48306 0.49516 0.51651 0.52298 Eigenvalues --- 0.53360 0.54220 0.54939 0.56272 0.59571 Eigenvalues --- 0.63973 0.67573 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.22705026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39133784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 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 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.645034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463638 9.476475 0.054194 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095572 6 7 0 2.108607 10.875454 5.924743 7 7 0 2.701054 12.489807 4.454099 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264352 11.912642 10 6 0 3.051116 11.699782 5.501920 11 6 0 1.454269 12.114829 4.224518 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296700 8.061923 18 6 0 -0.888163 7.035728 7.764611 19 6 0 3.016110 4.736561 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089849 6.417357 10.052413 22 6 0 0.857281 5.852927 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251879 5.351116 8.964618 25 6 0 1.295172 5.914854 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033322 28 6 0 1.350485 9.800574 0.738710 29 6 0 0.394067 10.599762 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735887 5.972622 33 1 0 0.793109 12.501569 3.462197 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125366 36 1 0 -2.739549 7.104384 8.979591 37 1 0 -0.985678 6.851918 10.484634 38 1 0 0.697500 5.832499 11.965097 39 1 0 3.163858 4.934740 8.549107 40 1 0 1.454591 5.937105 7.061523 41 1 0 1.972570 8.706203 2.480962 42 1 0 0.543262 10.955758 -0.885249 43 1 0 -1.529948 11.547876 0.425555 44 1 0 -0.974896 11.057107 4.874057 45 1 0 -0.276500 10.078919 6.177713 46 1 0 -0.498332 6.482901 3.651045 47 1 0 -2.273693 6.494701 3.601346 48 1 0 -1.346459 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414207 3.858132 5.491405 2.827825 0.000000 6 N 5.917875 5.159314 6.045374 3.047656 1.349146 7 N 7.604107 5.268628 5.338137 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344855 12.619548 13.023641 8.918791 10.073982 10 C 7.198374 5.800424 5.913201 3.990472 2.080810 11 C 6.559020 3.966084 5.036997 3.753281 1.344743 12 C 4.052470 3.005790 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184122 11.505261 12.134596 7.885956 9.077230 20 C 3.979970 7.583785 9.424359 4.683585 5.987957 21 C 4.700469 8.667723 10.763033 5.996165 6.959750 22 C 6.075080 9.888216 11.539878 6.874581 7.862196 23 C 6.759610 10.151810 11.112334 6.676527 7.915706 24 C 6.290313 9.249870 9.821359 5.529444 7.076589 25 C 4.973014 7.936103 8.907136 4.400266 6.065415 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946533 5.045920 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993139 6.874628 6.524452 4.708024 3.122810 33 H 6.729287 3.345978 4.853488 4.245970 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600126 6.001663 6.793051 37 H 4.426903 8.677652 11.295139 6.499869 7.202831 38 H 6.776671 10.749578 12.580438 7.893365 8.701764 39 H 7.115665 9.692849 9.658220 5.725039 7.416856 40 H 4.911200 7.321500 7.915047 3.567333 5.592945 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108779 2.313045 6.128050 3.364909 2.072401 45 H 3.472707 3.844659 6.735635 2.717751 2.046475 46 H 4.221848 4.646619 5.538238 2.604044 5.144142 47 H 3.518549 4.379327 6.626882 3.933247 5.938435 48 H 4.646061 3.475218 4.927555 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159250 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466748 13 C 3.268458 4.342348 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710356 6.397647 1.304286 8.879957 5.967916 17 C 5.995943 8.001186 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151998 10.289268 6.471223 1.163349 9.004573 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461076 8.718079 3.724408 4.831536 7.647004 22 C 7.173936 9.428383 4.867729 3.509041 8.249347 23 C 7.105587 9.309172 5.075066 2.592284 8.079772 24 C 6.307114 8.456207 4.238823 3.509310 7.275619 25 C 5.490989 7.664835 2.858262 4.832212 6.593760 26 C 3.957316 4.230378 4.394375 11.253222 4.541355 27 C 4.286091 4.257658 5.157090 11.402459 4.592487 28 C 5.350239 4.781227 6.512012 12.711427 5.402528 29 C 6.050887 5.254153 7.185998 13.809727 6.094642 30 C 5.823033 5.227651 6.663083 13.695347 6.055400 31 C 4.846140 4.735502 5.331357 12.482890 5.329153 32 H 2.100622 2.150663 6.334498 9.547329 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242910 4.991486 1.871943 8.084206 4.357462 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859860 8.892863 3.349003 7.722092 8.169680 37 H 6.823199 9.041301 4.065998 5.637484 8.038963 38 H 7.994278 10.234698 5.828121 3.490079 9.040861 39 H 6.579736 8.605946 4.881072 3.490956 7.420503 40 H 5.109530 7.161720 2.511448 5.648274 6.179782 41 H 4.072320 4.328928 4.902363 10.586841 4.387592 42 H 6.988043 5.959699 8.262316 14.807606 6.902088 43 H 6.628145 5.917582 7.425746 14.614082 6.839496 44 H 3.262657 3.967568 4.052659 10.891571 4.125047 45 H 2.527290 4.201077 2.745480 9.134494 3.762568 46 H 5.591096 6.853020 2.959147 9.580230 6.575726 47 H 6.617683 7.836873 3.472864 10.541551 7.684962 48 H 6.028987 6.810041 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732627 4.781310 3.914690 4.691848 18 C 6.619404 4.331683 4.226573 3.661959 4.345279 19 C 10.280584 8.883287 8.850661 8.888980 9.228017 20 C 7.320900 5.299318 5.225561 4.916103 5.463685 21 C 8.295170 6.323279 6.462108 6.129651 6.763748 22 C 9.166422 7.399297 7.522802 7.323881 7.871964 23 C 9.169157 7.597752 7.555083 7.514610 7.902885 24 C 8.297743 6.772574 6.532897 6.569573 6.831094 25 C 7.331485 5.582445 5.284262 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494178 5.048796 4.347016 5.135729 5.138186 30 C 4.200642 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685926 5.840133 4.953269 5.697663 37 H 8.534672 6.468518 6.753657 6.299215 7.052493 38 H 9.997846 8.253958 8.482718 8.257845 8.857757 39 H 8.554440 7.242215 6.880401 7.045089 7.164563 40 H 6.798005 5.117190 4.578750 4.582199 4.735995 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318186 6.093942 5.431337 6.189490 6.109523 43 H 4.864063 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641657 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926629 7.031021 8.800491 7.105355 33 H 5.676882 7.564081 7.156315 11.192965 8.008634 34 H 2.412663 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765700 8.639046 13.542101 9.826071 44 H 3.359329 5.080109 4.953212 9.799768 6.063427 45 H 2.559074 3.872505 3.486170 8.044687 4.415594 46 H 2.756284 4.797772 4.168814 8.517942 5.050221 47 H 2.702939 4.532678 4.420993 9.432991 5.596840 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649566 27 C 8.626984 9.520591 9.268619 8.057427 6.989170 28 C 10.013281 10.904895 10.627496 9.395518 8.354357 29 C 10.780200 11.772950 11.622260 10.444065 9.319512 30 C 10.267454 11.363565 11.376868 10.291348 9.073673 31 C 8.911886 10.034646 10.110764 9.076605 7.823992 32 H 7.864979 8.296975 8.020530 7.270413 6.782710 33 H 9.012669 9.970492 10.030231 9.139673 8.091017 34 H 5.029853 5.920565 5.767982 4.661208 3.470835 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305643 6.341111 42 H 11.858767 12.839056 12.658864 11.460858 10.359859 43 H 11.003296 12.152286 12.248396 11.207929 9.956685 44 H 7.008992 8.164322 8.484997 7.726778 6.498042 45 H 5.334339 6.431880 6.740049 6.042488 4.861837 46 H 6.414723 7.393657 7.255675 6.089225 4.861901 47 H 6.811125 7.960445 8.092356 7.110083 5.798263 48 H 7.818085 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412387 6.187786 6.973125 7.047626 33 H 3.029314 3.508546 3.876007 3.858796 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101968 36 H 7.271816 8.289979 9.586968 10.019021 9.199553 37 H 8.272359 9.073401 10.446783 11.099622 10.461917 38 H 9.975274 10.539631 11.924923 12.764256 12.310576 39 H 8.075305 8.096906 9.379071 10.520101 10.510212 40 H 5.840333 6.067447 7.410479 8.422189 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009214 4.748964 5.679626 6.002484 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829333 8.731705 8.488281 5.171523 5.219350 37 H 9.082462 8.325355 9.186798 5.558733 6.815427 38 H 10.966867 9.045856 10.806708 6.942824 8.936761 39 H 9.374327 7.323543 9.420935 4.961555 8.060678 40 H 7.073801 6.435458 7.515643 2.703088 5.604246 41 H 3.371247 5.057704 4.093746 3.176216 4.531420 42 H 3.392062 7.730251 4.620849 6.934220 6.071495 43 H 2.137771 7.852086 3.940472 6.552809 4.572806 44 H 2.797306 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552806 3.055605 46 H 4.260120 7.310130 6.158559 2.615638 3.063795 47 H 4.433352 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732032 9.991636 7.243307 5.377522 42 H 11.087154 12.184145 13.834845 11.494662 9.442911 43 H 9.714901 11.114555 13.068592 11.478567 9.188270 44 H 5.966023 7.011584 8.965282 8.253403 6.074688 45 H 4.771267 5.428263 7.243933 6.627379 4.575196 46 H 5.814009 6.860876 8.424755 6.308681 3.967765 47 H 5.432702 7.011864 8.900496 7.515370 5.117014 48 H 6.732084 8.111646 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586214 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677717037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133654003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1358 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3529. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000213 -0.000003018 -0.000001830 2 9 -0.000000495 -0.000001585 -0.000000915 3 9 0.000002139 0.000002616 0.000001287 4 8 0.000000687 0.000000727 0.000000424 5 7 -0.000002091 0.000000671 0.000000900 6 7 -0.000002232 0.000001456 0.000001354 7 7 -0.000002767 0.000002167 0.000001911 8 7 0.000000441 -0.000000839 -0.000000768 9 7 0.000000144 0.000001953 0.000001246 10 6 -0.000002767 0.000002310 0.000001895 11 6 -0.000002329 0.000001106 0.000001097 12 6 -0.000001404 -0.000000338 0.000000004 13 6 0.000000002 -0.000000183 -0.000000121 14 6 0.000000817 -0.000001222 -0.000000983 15 6 0.000002258 -0.000001176 -0.000001164 16 6 0.000000405 -0.000001681 -0.000001082 17 6 -0.000000382 -0.000002555 -0.000001565 18 6 -0.000000058 -0.000001384 -0.000000822 19 6 -0.000000055 0.000001499 0.000000743 20 6 0.000000025 -0.000000661 -0.000000504 21 6 -0.000000677 -0.000001112 -0.000000422 22 6 -0.000000623 -0.000000413 -0.000000164 23 6 0.000000181 0.000000641 0.000000450 24 6 0.000000793 0.000001087 0.000000697 25 6 0.000000846 0.000000403 0.000000115 26 6 0.000000499 0.000000167 0.000000017 27 6 0.000001177 0.000001237 0.000000621 28 6 0.000001430 0.000001625 0.000000699 29 6 0.000001127 0.000000857 0.000000354 30 6 0.000000442 -0.000000227 -0.000000177 31 6 0.000000158 -0.000000508 -0.000000433 32 1 -0.000003010 0.000003049 0.000002490 33 1 -0.000002307 0.000000720 0.000000831 34 1 0.000000556 0.000000474 0.000000166 35 1 0.000000363 -0.000001980 -0.000001318 36 1 -0.000000719 -0.000003131 -0.000001900 37 1 -0.000001310 -0.000001907 -0.000000964 38 1 -0.000001253 -0.000000691 -0.000000241 39 1 0.000001360 0.000001959 0.000000968 40 1 0.000001341 0.000000712 0.000000199 41 1 0.000001465 0.000001839 0.000000917 42 1 0.000001367 0.000001143 0.000000488 43 1 0.000000164 -0.000000818 -0.000000541 44 1 -0.000001847 -0.000001017 -0.000000295 45 1 -0.000001697 -0.000000658 -0.000000113 46 1 0.000002720 -0.000000429 -0.000000757 47 1 0.000002735 -0.000001922 -0.000001716 48 1 0.000002597 -0.000000963 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000033 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= -1.05D-11 DEPred=-4.65D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00283 0.00321 0.00445 0.00777 Eigenvalues --- 0.00868 0.00974 0.01512 0.01616 0.01657 Eigenvalues --- 0.01814 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02181 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02292 0.02324 0.02458 Eigenvalues --- 0.02493 0.02608 0.03183 0.03447 0.04678 Eigenvalues --- 0.04843 0.04900 0.05280 0.05533 0.05577 Eigenvalues --- 0.05639 0.06072 0.06308 0.06745 0.07337 Eigenvalues --- 0.07413 0.08475 0.08511 0.09369 0.12787 Eigenvalues --- 0.15328 0.15727 0.15855 0.15949 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16022 Eigenvalues --- 0.16058 0.16109 0.16213 0.17176 0.18597 Eigenvalues --- 0.19354 0.20737 0.21464 0.22016 0.22159 Eigenvalues --- 0.22671 0.22979 0.23464 0.23747 0.23992 Eigenvalues --- 0.24448 0.24739 0.24956 0.24977 0.25088 Eigenvalues --- 0.25233 0.25573 0.25819 0.26000 0.27909 Eigenvalues --- 0.28087 0.29191 0.29858 0.30309 0.30693 Eigenvalues --- 0.31973 0.33702 0.34393 0.34457 0.34581 Eigenvalues --- 0.34603 0.34852 0.34905 0.34992 0.35304 Eigenvalues --- 0.35365 0.35390 0.35429 0.35435 0.35474 Eigenvalues --- 0.35668 0.35918 0.36104 0.36769 0.37151 Eigenvalues --- 0.40981 0.41474 0.42292 0.42338 0.42946 Eigenvalues --- 0.43278 0.43852 0.45383 0.46470 0.46665 Eigenvalues --- 0.46816 0.47045 0.47285 0.47555 0.47806 Eigenvalues --- 0.48313 0.48356 0.49504 0.51615 0.52327 Eigenvalues --- 0.53400 0.54224 0.54925 0.56216 0.59550 Eigenvalues --- 0.64057 0.67594 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.25965162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25894827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.037611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014385 10.796729 2.824223 3 9 0 2.463619 9.476457 0.054180 4 8 0 1.049204 8.394200 4.507264 5 7 0 1.083075 11.159937 5.095575 6 7 0 2.108603 10.875451 5.924764 7 7 0 2.701083 12.489778 4.454106 8 7 0 -0.529423 7.361507 6.476581 9 7 0 3.815008 4.264370 11.912646 10 6 0 3.051124 11.699765 5.501942 11 6 0 1.454298 12.114808 4.224514 12 6 0 -0.144476 10.404091 5.144575 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321995 4.372564 15 6 0 -1.376616 7.099731 3.447345 16 6 0 -1.519676 7.874213 5.800050 17 6 0 -2.201422 7.296692 8.061919 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736576 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089866 6.417326 10.052410 22 6 0 0.857266 5.852899 10.892009 23 6 0 2.034555 5.316120 10.349398 24 6 0 2.251901 5.351161 8.964624 25 6 0 1.295191 5.914895 8.134212 26 6 0 0.062797 9.644542 2.768812 27 6 0 1.203579 9.323558 2.033314 28 6 0 1.350472 9.800564 0.738700 29 6 0 0.394055 10.599756 0.128394 30 6 0 -0.749458 10.926333 0.851612 31 6 0 -0.894099 10.448240 2.145015 32 1 0 4.024328 11.735866 5.972656 33 1 0 0.793152 12.501544 3.462179 34 1 0 0.850100 7.942046 5.352278 35 1 0 -2.242518 8.956708 4.125370 36 1 0 -2.739555 7.104371 8.979585 37 1 0 -0.985710 6.851855 10.484629 38 1 0 0.697470 5.832445 11.965091 39 1 0 3.163895 4.934815 8.549115 40 1 0 1.454625 5.937170 7.061530 41 1 0 1.972559 8.706193 2.480952 42 1 0 0.543247 10.955748 -0.885257 43 1 0 -1.529953 11.547882 0.425555 44 1 0 -0.974888 11.057117 4.874056 45 1 0 -0.276501 10.078922 6.177710 46 1 0 -0.498340 6.482907 3.651041 47 1 0 -2.273702 6.494710 3.601350 48 1 0 -1.346471 7.412729 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733747 5.428515 0.000000 4 O 4.622002 4.241503 4.796020 0.000000 5 N 5.414216 3.858136 5.491418 2.827818 0.000000 6 N 5.917873 5.159320 6.045410 3.047661 1.349146 7 N 7.604116 5.268641 5.338151 4.416479 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351482 9 N 9.344855 12.619547 13.023645 8.918792 10.073964 10 C 7.198375 5.800434 5.913237 3.990467 2.080810 11 C 6.559034 3.966095 5.036994 3.753261 1.344743 12 C 4.052481 3.005788 5.794376 2.422952 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900304 2.441653 3.831605 15 C 3.744798 3.803001 5.648876 2.946809 5.025138 16 C 1.735294 4.200165 7.172785 2.922469 4.250480 17 C 1.714943 6.302278 9.520393 4.940310 5.874673 18 C 2.541743 6.310382 8.754561 4.026058 5.293262 19 C 8.184123 11.505261 12.134600 7.885957 9.077213 20 C 3.979970 7.583787 9.424360 4.683587 5.987949 21 C 4.700468 8.667735 10.763047 5.996178 6.959767 22 C 6.075079 9.888226 11.539891 6.874593 7.862206 23 C 6.759611 10.151810 11.112336 6.676528 7.915691 24 C 6.290316 9.249861 9.821349 5.529432 7.076551 25 C 4.973017 7.936094 8.907125 4.400252 6.065375 26 C 5.254806 2.375982 3.627867 2.357661 2.958246 27 C 6.423555 3.626439 2.351181 2.647256 3.572709 28 C 7.602490 4.082157 1.346369 4.033695 4.571844 29 C 7.848439 3.620342 2.355929 4.946534 5.045933 30 C 6.926563 2.346919 3.614125 4.796944 4.628603 31 C 5.593918 1.355657 4.073110 3.684525 3.622365 32 H 7.993135 6.874640 6.524501 4.708022 3.122810 33 H 6.729309 3.345990 4.853460 4.245944 2.133530 34 H 4.077173 4.769229 5.746973 0.978843 3.236509 35 H 2.858949 2.265105 6.244394 3.361204 4.105494 36 H 2.451055 7.214421 10.600126 6.001667 6.793059 37 H 4.426901 8.677674 11.295162 6.499892 7.202870 38 H 6.776670 10.749593 12.580458 7.893383 8.701788 39 H 7.115667 9.692833 9.658200 5.725018 7.416798 40 H 4.911205 7.321483 7.915022 3.567301 5.592881 41 H 6.561676 4.514852 2.593004 2.248525 3.694360 42 H 8.887259 4.508549 2.599744 5.991394 6.008615 43 H 7.368478 2.559788 4.514127 5.766984 5.365399 44 H 4.108797 2.313044 6.128052 3.364909 2.072403 45 H 3.472715 3.844654 6.735640 2.717751 2.046474 46 H 4.221842 4.646620 5.538227 2.604046 5.144139 47 H 3.518536 4.379331 6.626872 3.933249 5.938434 48 H 4.646054 3.475220 4.927546 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389502 0.000000 9 N 9.081461 11.159210 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847118 0.000000 11 C 2.203400 1.322040 5.621461 11.238759 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268465 4.342344 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833287 3.156348 10.327320 6.707202 16 C 4.710349 6.397641 1.304286 8.879958 5.967908 17 C 5.995937 8.001188 2.305011 7.760187 7.316405 18 C 5.206641 7.320436 1.376170 6.856126 6.510829 19 C 8.151973 10.289232 6.471224 1.163349 9.004535 20 C 5.574081 7.803847 2.454857 5.389471 6.796506 21 C 6.461084 8.718089 3.724411 4.831535 7.647009 22 C 7.173939 9.428384 4.867732 3.509040 8.249344 23 C 7.105563 9.309140 5.075067 2.592283 8.079738 24 C 6.307064 8.456145 4.238822 3.509310 7.275554 25 C 5.490939 7.664777 2.858259 4.832212 6.593699 26 C 3.957334 4.230383 4.394374 11.253223 4.541370 27 C 4.286119 4.257664 5.157089 11.402462 4.592511 28 C 5.350272 4.781242 6.512011 12.711430 5.402560 29 C 6.050916 5.254175 7.185997 13.809729 6.094674 30 C 5.823055 5.227673 6.663083 13.695348 6.055427 31 C 4.846156 4.735517 5.331357 12.482890 5.329171 32 H 2.100622 2.150663 6.334478 9.547280 1.081666 33 H 3.230931 2.150410 6.103753 12.181668 3.146732 34 H 3.242905 4.991464 1.871942 8.084208 4.357448 35 H 5.084451 6.085215 3.317764 10.924895 6.118984 36 H 6.859855 8.892869 3.349004 7.722094 8.169676 37 H 6.823229 9.041340 4.066004 5.637482 8.038994 38 H 7.994295 10.234718 5.828125 3.490078 9.040875 39 H 6.579667 8.605856 4.881069 3.490957 7.420413 40 H 5.109456 7.161633 2.511443 5.648274 6.179694 41 H 4.072349 4.328926 4.902362 10.586844 4.387614 42 H 6.988074 5.959724 8.262315 14.807609 6.902124 43 H 6.628164 5.917607 7.425747 14.614083 6.839521 44 H 3.262653 3.967574 4.052661 10.891569 4.125047 45 H 2.527283 4.201077 2.745475 9.134492 3.762564 46 H 5.591101 6.853009 2.959153 9.580240 6.575724 47 H 6.617684 7.836870 3.472866 10.541558 7.684961 48 H 6.028998 6.810041 4.157534 11.270982 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741738 2.544923 1.562861 0.000000 15 C 5.811115 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953152 2.505734 1.501883 2.481029 17 C 7.162696 4.732637 4.781314 3.914690 4.691843 18 C 6.619400 4.331688 4.226576 3.661960 4.345279 19 C 10.280560 8.883284 8.850662 8.888982 9.228024 20 C 7.320890 5.299320 5.225563 4.916105 5.463688 21 C 8.295187 6.323300 6.462122 6.129656 6.763748 22 C 9.166430 7.399313 7.522813 7.323885 7.871965 23 C 9.169136 7.597750 7.555084 7.514612 7.902891 24 C 8.297694 6.772554 6.532887 6.569572 6.831105 25 C 7.331438 5.582424 5.284250 5.209782 5.523505 26 C 3.187093 2.502825 1.520208 2.534755 3.001396 27 C 3.557428 3.558757 2.529379 3.631769 3.688129 28 C 4.185380 4.691572 3.804258 4.784193 4.697688 29 C 4.494185 5.048799 4.347016 5.135727 5.138180 30 C 4.200652 4.366723 3.844402 4.425718 4.666266 31 C 3.552004 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157550 6.595790 7.552559 33 H 1.080664 2.847615 3.526452 4.801393 5.821314 34 H 4.364499 2.663454 1.921354 2.472200 3.049021 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081064 5.685938 5.840137 4.953268 5.697657 37 H 8.534715 6.468557 6.753681 6.299223 7.052489 38 H 9.997871 8.253984 8.482735 8.257851 8.857756 39 H 8.554367 7.242181 6.880383 7.045086 7.164577 40 H 6.797931 5.117149 4.578725 4.582195 4.736011 41 H 3.863580 3.802576 2.722950 3.875162 3.838178 42 H 5.318194 6.093945 5.431337 6.189487 6.109516 43 H 4.864078 5.049452 4.694523 5.099556 5.379663 44 H 2.727922 1.090509 2.193504 2.811187 4.225848 45 H 3.309906 1.091116 2.181704 2.753184 4.188164 46 H 5.988320 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716798 1.403201 22 C 5.971902 4.410160 3.771769 2.451250 2.424116 23 C 6.314504 5.205644 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717153 1.402991 26 C 3.850544 6.217401 5.715613 10.202077 6.705111 27 C 4.868780 7.214312 6.515927 10.419087 7.308476 28 C 6.129098 8.515566 7.875228 11.751146 8.693061 29 C 6.577130 8.977057 8.523976 12.809308 9.494953 30 C 5.864785 8.201891 7.933825 12.641659 9.044855 31 C 4.514005 6.830161 6.574581 11.406433 7.713092 32 H 6.758561 7.926617 7.031001 8.800443 7.105326 33 H 5.676883 7.564097 7.156317 11.192945 8.008628 34 H 2.412662 4.131637 3.108427 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611643 2.942261 37 H 4.824481 2.746881 2.727971 4.584405 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631250 2.673440 3.409763 40 H 3.766952 4.026879 2.681383 4.593319 2.152995 41 H 4.889203 7.110275 6.236284 9.646880 6.839747 42 H 7.644923 10.048575 9.603942 13.824433 10.567570 43 H 6.510081 8.765703 8.639048 13.542102 9.826072 44 H 3.359336 5.080124 4.953221 9.799767 6.063432 45 H 2.559072 3.872514 3.486174 8.044684 4.415595 46 H 2.756284 4.797768 4.168816 8.517952 5.050225 47 H 2.702937 4.532668 4.420990 9.432997 5.596841 48 H 3.435155 5.726841 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968001 8.999671 8.949210 7.849419 6.649555 27 C 8.626997 9.520603 9.268621 8.057417 6.989158 28 C 10.013295 10.904908 10.627499 9.395509 8.354345 29 C 10.780213 11.772962 11.622262 10.444055 9.319501 30 C 10.267467 11.363576 11.376869 10.291338 9.073663 31 C 8.911900 10.034657 10.110765 9.076596 7.823982 32 H 7.864977 8.296965 8.020487 7.270339 6.782641 33 H 9.012690 9.970505 10.030214 9.139629 8.090976 34 H 5.029866 5.920575 5.767984 4.661199 3.470822 35 H 6.797954 8.064100 8.383661 7.524504 6.151328 36 H 2.940040 4.261533 5.278859 5.290425 4.290534 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174319 8.951595 8.567899 7.305633 6.341098 42 H 11.858780 12.839069 12.658866 11.460848 10.359848 43 H 11.003309 12.152297 12.248398 11.207920 9.956675 44 H 7.009015 8.164340 8.484997 7.726762 6.498026 45 H 5.334362 6.431898 6.740047 6.042468 4.861814 46 H 6.414724 7.393660 7.255683 6.089239 4.861915 47 H 6.811116 7.960439 8.092361 7.110098 5.798278 48 H 7.818086 8.910455 8.888925 7.764458 6.488296 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412418 6.187827 6.973165 7.047657 33 H 3.029297 3.508518 3.875982 3.858782 3.417015 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271819 8.289980 9.586968 10.019023 9.199555 37 H 8.272382 9.073424 10.446806 11.099645 10.461940 38 H 9.975292 10.539650 11.924942 12.764275 12.310593 39 H 8.075286 8.096886 9.379052 10.520082 10.510194 40 H 5.840310 6.067421 7.410455 8.422166 8.265156 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960291 4.030877 45 H 3.453172 4.465112 5.683956 6.108612 5.413789 46 H 3.330036 3.685495 4.786093 5.491253 5.257746 47 H 4.009213 4.748958 5.679619 6.002479 5.433568 48 H 2.665093 3.207618 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363941 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985345 4.936065 0.000000 35 H 2.822181 7.099968 4.713913 3.478380 0.000000 36 H 7.829337 8.731694 8.488302 5.171526 5.219349 37 H 9.082485 8.325380 9.186846 5.558754 6.815435 38 H 10.966884 9.045864 10.806737 6.942839 8.936766 39 H 9.374309 7.323441 9.420867 4.961538 8.060674 40 H 7.073781 6.435363 7.515576 2.703058 5.604241 41 H 3.371247 5.057734 4.093714 3.176216 4.531417 42 H 3.392061 7.730296 4.620837 6.934220 6.071493 43 H 2.137771 7.852116 3.940479 6.552809 4.572806 44 H 2.797306 5.163312 2.684349 3.641833 2.564982 45 H 4.096395 4.613528 3.793068 2.552803 3.055600 46 H 4.260118 7.310131 6.158540 2.615643 3.063795 47 H 4.433353 8.529830 6.745889 3.862469 2.517341 48 H 3.079645 7.765031 5.621504 3.717315 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324842 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304205 4.963918 4.307886 0.000000 40 H 4.757356 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732054 9.991656 7.243286 5.377494 42 H 11.087155 12.184168 13.834864 11.494643 9.442889 43 H 9.714904 11.114578 13.068609 11.478550 9.188251 44 H 5.966040 7.011625 8.965310 8.253374 6.074655 45 H 4.771278 5.428304 7.243961 6.627346 4.575154 46 H 5.814004 6.860873 8.424755 6.308700 3.967787 47 H 5.432690 7.011848 8.900485 7.515392 5.117042 48 H 6.732078 8.111645 9.907446 8.018081 5.634637 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956903 4.509779 0.000000 45 H 4.539678 7.164239 6.067642 1.773169 0.000000 46 H 3.523841 6.455170 6.092779 4.758809 4.400522 47 H 4.916979 6.925728 6.014431 4.911442 4.844896 48 H 3.563073 5.188434 4.586212 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676625954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132563173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3464. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3464. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000235 -0.000003031 -0.000001897 2 9 -0.000000429 -0.000001622 -0.000000965 3 9 0.000002201 0.000002625 0.000001232 4 8 0.000000634 0.000000764 0.000000172 5 7 -0.000002153 0.000000911 0.000000667 6 7 -0.000002054 0.000001402 0.000001300 7 7 -0.000002873 0.000002133 0.000001812 8 7 0.000000293 -0.000000867 -0.000000600 9 7 0.000000062 0.000002002 0.000001168 10 6 -0.000002671 0.000002245 0.000002096 11 6 -0.000002468 0.000001080 0.000001280 12 6 -0.000001473 -0.000000529 -0.000000044 13 6 0.000000232 -0.000000037 -0.000000197 14 6 0.000000736 -0.000001357 -0.000000902 15 6 0.000002320 -0.000001024 -0.000001032 16 6 0.000000396 -0.000001694 -0.000001129 17 6 -0.000000411 -0.000002490 -0.000001641 18 6 0.000000137 -0.000001449 -0.000000850 19 6 0.000000304 0.000001290 0.000001036 20 6 0.000000039 -0.000000685 -0.000000347 21 6 -0.000000738 -0.000000995 -0.000000747 22 6 -0.000000588 -0.000000413 -0.000000143 23 6 -0.000000081 0.000000762 0.000000464 24 6 0.000000760 0.000001107 0.000000437 25 6 0.000000704 0.000000399 0.000000129 26 6 0.000000485 0.000000181 0.000000068 27 6 0.000001261 0.000001262 0.000000531 28 6 0.000001293 0.000001581 0.000000951 29 6 0.000001190 0.000000879 0.000000266 30 6 0.000000524 -0.000000230 -0.000000250 31 6 0.000000012 -0.000000524 -0.000000244 32 1 -0.000002981 0.000003081 0.000002470 33 1 -0.000002275 0.000000703 0.000000889 34 1 0.000000598 0.000000339 0.000000345 35 1 0.000000323 -0.000001962 -0.000001345 36 1 -0.000000643 -0.000003165 -0.000001841 37 1 -0.000001292 -0.000001865 -0.000000968 38 1 -0.000001221 -0.000000677 -0.000000191 39 1 0.000001386 0.000001900 0.000000994 40 1 0.000001314 0.000000703 0.000000209 41 1 0.000001436 0.000001855 0.000000908 42 1 0.000001351 0.000001148 0.000000503 43 1 0.000000130 -0.000000809 -0.000000549 44 1 -0.000001842 -0.000000999 -0.000000406 45 1 -0.000001711 -0.000000560 -0.000000042 46 1 0.000002706 -0.000000435 -0.000000770 47 1 0.000002711 -0.000001968 -0.000001739 48 1 0.000002601 -0.000000964 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001347 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 0.000000049 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= 3.82D-11 DEPred=-1.04D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00298 0.00334 0.00468 0.00702 Eigenvalues --- 0.00876 0.00974 0.01513 0.01623 0.01657 Eigenvalues --- 0.01814 0.01904 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02326 0.02456 Eigenvalues --- 0.02494 0.02632 0.03183 0.03448 0.04681 Eigenvalues --- 0.04848 0.04906 0.05277 0.05530 0.05568 Eigenvalues --- 0.05639 0.06066 0.06327 0.06723 0.07271 Eigenvalues --- 0.07400 0.08484 0.08495 0.09371 0.12770 Eigenvalues --- 0.15187 0.15727 0.15845 0.15936 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16020 Eigenvalues --- 0.16052 0.16116 0.16184 0.17077 0.18575 Eigenvalues --- 0.19312 0.20787 0.21419 0.22014 0.22182 Eigenvalues --- 0.22710 0.22982 0.23446 0.23751 0.23992 Eigenvalues --- 0.24464 0.24743 0.24959 0.24978 0.25092 Eigenvalues --- 0.25220 0.25576 0.25821 0.26004 0.27831 Eigenvalues --- 0.28080 0.29219 0.29852 0.30314 0.30665 Eigenvalues --- 0.31982 0.33718 0.34390 0.34458 0.34580 Eigenvalues --- 0.34604 0.34851 0.34898 0.34984 0.35304 Eigenvalues --- 0.35366 0.35391 0.35424 0.35432 0.35471 Eigenvalues --- 0.35667 0.35919 0.36096 0.36767 0.37169 Eigenvalues --- 0.41100 0.41514 0.42224 0.42306 0.42976 Eigenvalues --- 0.43239 0.43791 0.45383 0.46430 0.46627 Eigenvalues --- 0.46800 0.47007 0.47279 0.47496 0.47796 Eigenvalues --- 0.48243 0.48307 0.49527 0.51661 0.52286 Eigenvalues --- 0.53375 0.54217 0.54954 0.56230 0.59558 Eigenvalues --- 0.63961 0.67586 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.81128327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39042426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 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 0.000024 0.000004 NO Predicted change in Energy=-1.342741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984249 6.706261 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463638 9.476475 0.054194 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083065 11.159942 5.095572 6 7 0 2.108607 10.875454 5.924743 7 7 0 2.701054 12.489806 4.454100 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264353 11.912642 10 6 0 3.051116 11.699782 5.501920 11 6 0 1.454269 12.114829 4.224519 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736562 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089849 6.417358 10.052413 22 6 0 0.857281 5.852927 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251879 5.351116 8.964618 25 6 0 1.295171 5.914854 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033322 28 6 0 1.350485 9.800575 0.738710 29 6 0 0.394068 10.599763 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024326 11.735886 5.972621 33 1 0 0.793108 12.501569 3.462198 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956699 4.125366 36 1 0 -2.739549 7.104383 8.979591 37 1 0 -0.985677 6.851919 10.484634 38 1 0 0.697500 5.832501 11.965097 39 1 0 3.163858 4.934739 8.549107 40 1 0 1.454590 5.937104 7.061523 41 1 0 1.972570 8.706203 2.480962 42 1 0 0.543263 10.955758 -0.885248 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974896 11.057107 4.874057 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498332 6.482901 3.651045 47 1 0 -2.273693 6.494701 3.601346 48 1 0 -1.346459 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414208 3.858131 5.491405 2.827825 0.000000 6 N 5.917875 5.159314 6.045373 3.047656 1.349146 7 N 7.604107 5.268627 5.338136 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344855 12.619547 13.023640 8.918790 10.073981 10 C 7.198374 5.800424 5.913200 3.990472 2.080810 11 C 6.559020 3.966084 5.036997 3.753282 1.344743 12 C 4.052470 3.005790 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744805 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293265 19 C 8.184122 11.505261 12.134596 7.885956 9.077229 20 C 3.979970 7.583785 9.424359 4.683585 5.987956 21 C 4.700469 8.667723 10.763033 5.996164 6.959750 22 C 6.075080 9.888216 11.539878 6.874581 7.862195 23 C 6.759610 10.151810 11.112333 6.676526 7.915705 24 C 6.290313 9.249869 9.821359 5.529443 7.076589 25 C 4.973014 7.936103 8.907136 4.400266 6.065414 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946533 5.045919 30 C 6.926561 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993139 6.874628 6.524451 4.708024 3.122810 33 H 6.729288 3.345978 4.853489 4.245970 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600126 6.001663 6.793051 37 H 4.426903 8.677651 11.295138 6.499868 7.202830 38 H 6.776671 10.749577 12.580437 7.893365 8.701763 39 H 7.115665 9.692849 9.658220 5.725039 7.416856 40 H 4.911200 7.321501 7.915048 3.567333 5.592945 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887259 4.508549 2.599744 5.991394 6.008601 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108780 2.313045 6.128049 3.364909 2.072401 45 H 3.472708 3.844659 6.735635 2.717751 2.046475 46 H 4.221848 4.646619 5.538239 2.604044 5.144142 47 H 3.518549 4.379327 6.626882 3.933247 5.938435 48 H 4.646061 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389518 0.000000 9 N 9.081485 11.159249 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847156 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595003 3.343613 9.958942 3.466749 13 C 3.268458 4.342348 2.936242 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833291 3.156344 10.327313 6.707201 16 C 4.710356 6.397647 1.304286 8.879956 5.967916 17 C 5.995943 8.001186 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151997 10.289268 6.471223 1.163349 9.004572 20 C 5.574098 7.803866 2.454857 5.389471 6.796529 21 C 6.461075 8.718078 3.724408 4.831536 7.647003 22 C 7.173935 9.428381 4.867729 3.509041 8.249346 23 C 7.105586 9.309172 5.075066 2.592284 8.079771 24 C 6.307113 8.456207 4.238823 3.509309 7.275618 25 C 5.490989 7.664835 2.858262 4.832212 6.593760 26 C 3.957316 4.230378 4.394375 11.253222 4.541355 27 C 4.286091 4.257658 5.157090 11.402459 4.592487 28 C 5.350239 4.781226 6.512012 12.711427 5.402527 29 C 6.050887 5.254152 7.185998 13.809727 6.094641 30 C 5.823033 5.227651 6.663083 13.695346 6.055400 31 C 4.846140 4.735502 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334498 9.547328 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242910 4.991486 1.871943 8.084205 4.357462 35 H 5.084452 6.085211 3.317764 10.924894 6.118982 36 H 6.859860 8.892863 3.349003 7.722091 8.169681 37 H 6.823198 9.041300 4.065998 5.637484 8.038962 38 H 7.994277 10.234697 5.828121 3.490079 9.040860 39 H 6.579736 8.605946 4.881072 3.490956 7.420503 40 H 5.109531 7.161720 2.511448 5.648274 6.179782 41 H 4.072319 4.328928 4.902363 10.586840 4.387592 42 H 6.988042 5.959698 8.262316 14.807606 6.902088 43 H 6.628145 5.917582 7.425746 14.614082 6.839495 44 H 3.262657 3.967568 4.052658 10.891571 4.125047 45 H 2.527291 4.201077 2.745479 9.134494 3.762569 46 H 5.591096 6.853020 2.959147 9.580230 6.575726 47 H 6.617682 7.836873 3.472864 10.541552 7.684962 48 H 6.028987 6.810041 4.157530 11.270973 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732627 4.781310 3.914690 4.691847 18 C 6.619403 4.331683 4.226573 3.661959 4.345279 19 C 10.280583 8.883286 8.850661 8.888979 9.228017 20 C 7.320900 5.299318 5.225561 4.916103 5.463685 21 C 8.295169 6.323278 6.462108 6.129651 6.763748 22 C 9.166421 7.399296 7.522801 7.323881 7.871965 23 C 9.169157 7.597751 7.555083 7.514610 7.902885 24 C 8.297743 6.772574 6.532897 6.569573 6.831094 25 C 7.331485 5.582445 5.284262 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494178 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801397 5.821325 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685927 5.840133 4.953269 5.697663 37 H 8.534670 6.468517 6.753656 6.299215 7.052493 38 H 9.997844 8.253958 8.482717 8.257845 8.857758 39 H 8.554440 7.242215 6.880401 7.045089 7.164563 40 H 6.798005 5.117190 4.578750 4.582199 4.735995 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189490 6.109523 43 H 4.864063 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875227 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933823 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713090 32 H 6.758571 7.926629 7.031021 8.800490 7.105355 33 H 5.676882 7.564081 7.156315 11.192965 8.008634 34 H 2.412663 4.131635 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765700 8.639046 13.542101 9.826070 44 H 3.359329 5.080109 4.953212 9.799768 6.063427 45 H 2.559074 3.872505 3.486170 8.044686 4.415594 46 H 2.756284 4.797772 4.168814 8.517943 5.050221 47 H 2.702939 4.532678 4.420993 9.432992 5.596840 48 H 3.435156 5.726846 5.396892 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849428 6.649566 27 C 8.626983 9.520590 9.268618 8.057427 6.989170 28 C 10.013281 10.904894 10.627496 9.395518 8.354357 29 C 10.780200 11.772949 11.622260 10.444065 9.319512 30 C 10.267454 11.363564 11.376867 10.291347 9.073673 31 C 8.911886 10.034646 10.110764 9.076605 7.823992 32 H 7.864978 8.296974 8.020530 7.270413 6.782710 33 H 9.012668 9.970491 10.030230 9.139673 8.091017 34 H 5.029853 5.920564 5.767981 4.661208 3.470835 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305643 6.341111 42 H 11.858767 12.839056 12.658863 11.460858 10.359859 43 H 11.003296 12.152285 12.248396 11.207929 9.956685 44 H 7.008991 8.164321 8.484996 7.726778 6.498042 45 H 5.334339 6.431880 6.740048 6.042488 4.861837 46 H 6.414723 7.393657 7.255675 6.089225 4.861901 47 H 6.811125 7.960445 8.092356 7.110083 5.798263 48 H 7.818085 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187785 6.973124 7.047626 33 H 3.029315 3.508546 3.876007 3.858796 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271816 8.289979 9.586968 10.019021 9.199553 37 H 8.272358 9.073400 10.446783 11.099621 10.461917 38 H 9.975274 10.539630 11.924922 12.764256 12.310575 39 H 8.075305 8.096906 9.379071 10.520101 10.510211 40 H 5.840333 6.067447 7.410479 8.422189 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985357 4.936088 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829333 8.731706 8.488281 5.171523 5.219350 37 H 9.082461 8.325354 9.186797 5.558733 6.815427 38 H 10.966867 9.045855 10.806707 6.942823 8.936761 39 H 9.374327 7.323543 9.420935 4.961555 8.060678 40 H 7.073801 6.435458 7.515644 2.703088 5.604246 41 H 3.371247 5.057703 4.093747 3.176216 4.531420 42 H 3.392062 7.730251 4.620849 6.934220 6.071495 43 H 2.137771 7.852085 3.940472 6.552809 4.572806 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793062 2.552806 3.055605 46 H 4.260120 7.310130 6.158560 2.615638 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079646 7.765020 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732031 9.991636 7.243307 5.377523 42 H 11.087154 12.184145 13.834845 11.494662 9.442911 43 H 9.714901 11.114555 13.068591 11.478567 9.188270 44 H 5.966023 7.011583 8.965281 8.253403 6.074688 45 H 4.771267 5.428262 7.243932 6.627379 4.575196 46 H 5.814009 6.860876 8.424755 6.308681 3.967765 47 H 5.432702 7.011865 8.900496 7.515370 5.117014 48 H 6.732084 8.111646 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678019505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133956460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3368 640. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000277 -0.000002999 -0.000001841 2 9 -0.000000489 -0.000001585 -0.000000924 3 9 0.000002150 0.000002612 0.000001277 4 8 0.000000666 0.000000733 0.000000438 5 7 -0.000001957 0.000000580 0.000001035 6 7 -0.000002392 0.000001541 0.000001199 7 7 -0.000002611 0.000002269 0.000001881 8 7 0.000000361 -0.000000836 -0.000000731 9 7 0.000000082 0.000001985 0.000001195 10 6 -0.000002797 0.000002226 0.000001973 11 6 -0.000002516 0.000000988 0.000001121 12 6 -0.000001325 -0.000000241 0.000000026 13 6 -0.000000006 -0.000000172 -0.000000131 14 6 0.000000816 -0.000001203 -0.000001001 15 6 0.000002248 -0.000001185 -0.000001176 16 6 0.000000513 -0.000001732 -0.000001017 17 6 -0.000000360 -0.000002571 -0.000001531 18 6 0.000000020 -0.000001369 -0.000000937 19 6 0.000000214 0.000001348 0.000000975 20 6 0.000000017 -0.000000664 -0.000000511 21 6 -0.000000701 -0.000001104 -0.000000472 22 6 -0.000000781 -0.000000345 -0.000000103 23 6 0.000000106 0.000000684 0.000000356 24 6 0.000000799 0.000001109 0.000000528 25 6 0.000000796 0.000000440 0.000000105 26 6 0.000000506 0.000000166 -0.000000005 27 6 0.000001126 0.000001239 0.000000665 28 6 0.000001458 0.000001608 0.000000699 29 6 0.000001112 0.000000871 0.000000339 30 6 0.000000408 -0.000000223 -0.000000140 31 6 0.000000200 -0.000000538 -0.000000433 32 1 -0.000002987 0.000003062 0.000002491 33 1 -0.000002308 0.000000743 0.000000796 34 1 0.000000561 0.000000486 0.000000148 35 1 0.000000366 -0.000001986 -0.000001318 36 1 -0.000000739 -0.000003132 -0.000001887 37 1 -0.000001298 -0.000001921 -0.000000957 38 1 -0.000001240 -0.000000707 -0.000000203 39 1 0.000001394 0.000001947 0.000000980 40 1 0.000001349 0.000000709 0.000000231 41 1 0.000001465 0.000001842 0.000000912 42 1 0.000001372 0.000001145 0.000000475 43 1 0.000000165 -0.000000815 -0.000000545 44 1 -0.000001838 -0.000001038 -0.000000278 45 1 -0.000001699 -0.000000650 -0.000000152 46 1 0.000002718 -0.000000427 -0.000000757 47 1 0.000002737 -0.000001922 -0.000001717 48 1 0.000002596 -0.000000967 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 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 0.000000043 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 101 DE= -1.68D-11 DEPred=-1.34D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00212 0.00278 0.00319 0.00439 0.00808 Eigenvalues --- 0.00872 0.00976 0.01512 0.01617 0.01657 Eigenvalues --- 0.01814 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02293 0.02328 0.02459 Eigenvalues --- 0.02493 0.02606 0.03183 0.03443 0.04678 Eigenvalues --- 0.04841 0.04898 0.05282 0.05541 0.05578 Eigenvalues --- 0.05640 0.06076 0.06302 0.06748 0.07354 Eigenvalues --- 0.07420 0.08474 0.08523 0.09372 0.12790 Eigenvalues --- 0.15349 0.15754 0.15854 0.15960 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16014 0.16022 Eigenvalues --- 0.16062 0.16112 0.16224 0.17180 0.18597 Eigenvalues --- 0.19373 0.20737 0.21522 0.22018 0.22161 Eigenvalues --- 0.22668 0.22987 0.23470 0.23747 0.23995 Eigenvalues --- 0.24456 0.24740 0.24957 0.24979 0.25092 Eigenvalues --- 0.25224 0.25554 0.25820 0.26019 0.27958 Eigenvalues --- 0.28070 0.29170 0.29860 0.30303 0.30695 Eigenvalues --- 0.32036 0.33727 0.34400 0.34457 0.34595 Eigenvalues --- 0.34604 0.34856 0.34898 0.34992 0.35304 Eigenvalues --- 0.35366 0.35390 0.35426 0.35431 0.35474 Eigenvalues --- 0.35669 0.35918 0.36114 0.36770 0.37153 Eigenvalues --- 0.41250 0.41483 0.42281 0.42325 0.42947 Eigenvalues --- 0.43372 0.43856 0.45386 0.46381 0.46632 Eigenvalues --- 0.46811 0.47001 0.47285 0.47567 0.47800 Eigenvalues --- 0.48311 0.48377 0.49554 0.51621 0.52355 Eigenvalues --- 0.53575 0.54199 0.54846 0.56265 0.59593 Eigenvalues --- 0.64249 0.67772 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.00929134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12094898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.100838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995457 7.984239 6.706257 2 9 0 -2.014386 10.796735 2.824224 3 9 0 2.463607 9.476447 0.054170 4 8 0 1.049202 8.394203 4.507262 5 7 0 1.083080 11.159932 5.095579 6 7 0 2.108597 10.875447 5.924781 7 7 0 2.701102 12.489760 4.454118 8 7 0 -0.529423 7.361511 6.476580 9 7 0 3.815012 4.264382 11.912648 10 6 0 3.051128 11.699752 5.501963 11 6 0 1.454318 12.114794 4.224514 12 6 0 -0.144475 10.404093 5.144574 13 6 0 -0.084113 9.167660 4.204788 14 6 0 -1.387663 8.321998 4.372563 15 6 0 -1.376620 7.099734 3.447344 16 6 0 -1.519677 7.874215 5.800049 17 6 0 -2.201423 7.296687 8.061916 18 6 0 -0.888164 7.035729 7.764608 19 6 0 3.016119 4.736587 11.211097 20 6 0 0.111777 6.450670 8.664172 21 6 0 -0.089872 6.417315 10.052407 22 6 0 0.857260 5.852891 10.892007 23 6 0 2.034558 5.316128 10.349398 24 6 0 2.251911 5.351182 8.964625 25 6 0 1.295200 5.914913 8.134213 26 6 0 0.062794 9.644543 2.768809 27 6 0 1.203573 9.323555 2.033309 28 6 0 1.350463 9.800559 0.738693 29 6 0 0.394047 10.599753 0.128389 30 6 0 -0.749463 10.926334 0.851610 31 6 0 -0.894102 10.448243 2.145014 32 1 0 4.024327 11.735852 5.972688 33 1 0 0.793181 12.501528 3.462169 34 1 0 0.850098 7.942049 5.352276 35 1 0 -2.242520 8.956712 4.125370 36 1 0 -2.739557 7.104363 8.979581 37 1 0 -0.985723 6.851831 10.484625 38 1 0 0.697459 5.832426 11.965088 39 1 0 3.163912 4.934848 8.549118 40 1 0 1.454640 5.937198 7.061532 41 1 0 1.972552 8.706189 2.480945 42 1 0 0.543237 10.955743 -0.885263 43 1 0 -1.529958 11.547884 0.425554 44 1 0 -0.974884 11.057124 4.874053 45 1 0 -0.276505 10.078923 6.177708 46 1 0 -0.498344 6.482909 3.651038 47 1 0 -2.273706 6.494713 3.601350 48 1 0 -1.346477 7.412732 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622003 4.241502 4.796021 0.000000 5 N 5.414219 3.858141 5.491427 2.827812 0.000000 6 N 5.917867 5.159325 6.045436 3.047663 1.349146 7 N 7.604119 5.268654 5.338164 4.416467 2.190414 8 N 2.553794 5.229300 7.394493 2.727036 4.351474 9 N 9.344856 12.619547 13.023648 8.918793 10.073951 10 C 7.198371 5.800444 5.913266 3.990463 2.080809 11 C 6.559041 3.966106 5.036994 3.753247 1.344743 12 C 4.052486 3.005787 5.794379 2.422951 1.442423 13 C 4.016685 2.878505 4.879944 1.405037 2.474873 14 C 2.853981 2.985709 5.900301 2.441653 3.831604 15 C 3.744795 3.803003 5.648870 2.946810 5.025137 16 C 1.735293 4.200166 7.172783 2.922469 4.250477 17 C 1.714943 6.302280 9.520392 4.940311 5.874672 18 C 2.541743 6.310383 8.754560 4.026058 5.293257 19 C 8.184124 11.505260 12.134602 7.885958 9.077200 20 C 3.979970 7.583787 9.424360 4.683587 5.987940 21 C 4.700468 8.667739 10.763052 5.996184 6.959769 22 C 6.075079 9.888229 11.539897 6.874597 7.862204 23 C 6.759612 10.151810 11.112338 6.676529 7.915679 24 C 6.290317 9.249857 9.821346 5.529428 7.076529 25 C 4.973018 7.936090 8.907120 4.400247 6.065354 26 C 5.254807 2.375982 3.627867 2.357662 2.958250 27 C 6.423555 3.626439 2.351181 2.647257 3.572715 28 C 7.602490 4.082158 1.346369 4.033696 4.571853 29 C 7.848439 3.620342 2.355929 4.946534 5.045943 30 C 6.926564 2.346919 3.614125 4.796944 4.628612 31 C 5.593920 1.355658 4.073110 3.684525 3.622372 32 H 7.993128 6.874650 6.524538 4.708021 3.122809 33 H 6.729322 3.346001 4.853441 4.245925 2.133530 34 H 4.077173 4.769228 5.746974 0.978843 3.236501 35 H 2.858950 2.265107 6.244391 3.361204 4.105496 36 H 2.451055 7.214423 10.600125 6.001668 6.793060 37 H 4.426900 8.677681 11.295170 6.499900 7.202881 38 H 6.776669 10.749598 12.580466 7.893390 8.701792 39 H 7.115669 9.692827 9.658193 5.725010 7.416769 40 H 4.911207 7.321476 7.915012 3.567289 5.592850 41 H 6.561675 4.514852 2.593004 2.248526 3.694364 42 H 8.887258 4.508549 2.599744 5.991395 6.008626 43 H 7.368479 2.559788 4.514127 5.766985 5.365409 44 H 4.108809 2.313042 6.128052 3.364908 2.072404 45 H 3.472717 3.844650 6.735644 2.717751 2.046473 46 H 4.221839 4.646622 5.538220 2.604047 5.144136 47 H 3.518531 4.379333 6.626866 3.933249 5.938433 48 H 4.646051 3.475222 4.927540 3.337851 5.216130 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428473 6.389490 0.000000 9 N 9.081441 11.159180 7.616899 0.000000 10 C 1.321597 1.358164 5.708814 9.847087 0.000000 11 C 2.203400 1.322040 5.621452 11.238739 2.086609 12 C 2.430480 3.595003 3.343610 9.958937 3.466748 13 C 3.268469 4.342342 2.936242 9.932594 4.233662 14 C 4.599273 5.839083 2.466982 10.019229 5.691013 15 C 5.704423 6.833285 3.156350 10.327325 6.707203 16 C 4.710342 6.397637 1.304286 8.879959 5.967901 17 C 5.995927 8.001185 2.305011 7.760187 7.316395 18 C 5.206628 7.320426 1.376170 6.856126 6.510814 19 C 8.151953 10.289203 6.471225 1.163349 9.004505 20 C 5.574065 7.803830 2.454857 5.389472 6.796485 21 C 6.461076 8.718083 3.724413 4.831535 7.646997 22 C 7.173928 9.428372 4.867733 3.509040 8.249329 23 C 7.105543 9.309114 5.075068 2.592284 8.079709 24 C 6.307035 8.456107 4.238822 3.509310 7.275515 25 C 5.490910 7.664742 2.858259 4.832212 6.593663 26 C 3.957347 4.230389 4.394374 11.253225 4.541382 27 C 4.286139 4.257671 5.157088 11.402464 4.592530 28 C 5.350295 4.781256 6.512010 12.711433 5.402586 29 C 6.050938 5.254194 7.185996 13.809731 6.094700 30 C 5.823072 5.227692 6.663082 13.695349 6.055448 31 C 4.846168 4.735530 5.331357 12.482891 5.329186 32 H 2.100622 2.150664 6.334462 9.547241 1.081666 33 H 3.230931 2.150410 6.103747 12.181651 3.146732 34 H 3.242900 4.991450 1.871941 8.084209 4.357438 35 H 5.084451 6.085220 3.317764 10.924896 6.118986 36 H 6.859845 8.892867 3.349004 7.722095 8.169667 37 H 6.823230 9.041346 4.066006 5.637482 8.038994 38 H 7.994290 10.234713 5.828127 3.490078 9.040866 39 H 6.579631 8.605807 4.881068 3.490958 7.420364 40 H 5.109419 7.161588 2.511442 5.648274 6.179649 41 H 4.072370 4.328926 4.902360 10.586847 4.387630 42 H 6.988097 5.959746 8.262314 14.807611 6.902153 43 H 6.628179 5.917629 7.425747 14.614084 6.839543 44 H 3.262651 3.967577 4.052664 10.891568 4.125047 45 H 2.527278 4.201076 2.745472 9.134491 3.762560 46 H 5.591103 6.853003 2.959155 9.580246 6.575723 47 H 6.617684 7.836868 3.472868 10.541563 7.684960 48 H 6.029004 6.810043 4.157536 11.270987 6.880182 11 12 13 14 15 11 C 0.000000 12 C 2.515780 0.000000 13 C 3.324569 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811112 3.913765 2.553549 1.532997 0.000000 16 C 5.413821 2.953152 2.505734 1.501883 2.481030 17 C 7.162699 4.732641 4.781316 3.914690 4.691841 18 C 6.619395 4.331689 4.226576 3.661960 4.345280 19 C 10.280540 8.883282 8.850662 8.888983 9.228028 20 C 7.320879 5.299319 5.225563 4.916105 5.463689 21 C 8.295187 6.323307 6.462127 6.129658 6.763748 22 C 9.166426 7.399318 7.522818 7.323887 7.871966 23 C 9.169119 7.597748 7.555085 7.514613 7.902895 24 C 8.297666 6.772545 6.532883 6.569572 6.831110 25 C 7.331411 5.582414 5.284245 5.209781 5.523511 26 C 3.187092 2.502826 1.520208 2.534754 3.001395 27 C 3.557424 3.558759 2.529379 3.631767 3.688126 28 C 4.185381 4.691575 3.804258 4.784191 4.697683 29 C 4.494192 5.048802 4.347016 5.135725 5.138176 30 C 4.200663 4.366724 3.844402 4.425717 4.666264 31 C 3.552012 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157554 6.595789 7.552561 33 H 1.080664 2.847616 3.526443 4.801392 5.821308 34 H 4.364484 2.663452 1.921353 2.472200 3.049022 35 H 4.863119 2.745083 2.170145 1.093045 2.158209 36 H 8.081068 5.685943 5.840139 4.953268 5.697654 37 H 8.534727 6.468571 6.753689 6.299226 7.052488 38 H 9.997873 8.253994 8.482742 8.257853 8.857756 39 H 8.554328 7.242167 6.880375 7.045085 7.164584 40 H 6.797894 5.117133 4.578715 4.582194 4.736019 41 H 3.863572 3.802578 2.722950 3.875160 3.838174 42 H 5.318203 6.093948 5.431337 6.189485 6.109512 43 H 4.864092 5.049453 4.694523 5.099556 5.379662 44 H 2.727927 1.090509 2.193505 2.811191 4.225852 45 H 3.309907 1.091116 2.181703 2.753181 4.188163 46 H 5.988313 4.210886 2.772384 2.166502 1.092398 47 H 6.772872 4.711519 3.507577 2.172282 1.092946 48 H 5.768975 4.233593 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032161 2.500746 3.716799 1.403201 22 C 5.971902 4.410159 3.771769 2.451250 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797189 24 C 5.532189 4.942879 3.760028 2.451200 2.424731 25 C 4.148580 3.760439 2.481918 3.717154 1.402991 26 C 3.850544 6.217402 5.715614 10.202078 6.705112 27 C 4.868779 7.214312 6.515927 10.419089 7.308477 28 C 6.129097 8.515566 7.875228 11.751148 8.693061 29 C 6.577129 8.977057 8.523976 12.809309 9.494954 30 C 5.864785 8.201892 7.933825 12.641659 9.044856 31 C 4.514005 6.830163 6.574582 11.406433 7.713093 32 H 6.758552 7.926602 7.030982 8.800406 7.105300 33 H 5.676884 7.564106 7.156316 11.192929 8.008621 34 H 2.412662 4.131637 3.108428 7.020857 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824482 2.746878 2.727972 4.584405 2.163212 38 H 6.862383 5.077630 4.648244 2.673116 3.409003 39 H 6.175213 5.882386 4.631250 2.673440 3.409763 40 H 3.766952 4.026881 2.681383 4.593319 2.152995 41 H 4.889202 7.110274 6.236283 9.646882 6.839747 42 H 7.644922 10.048575 9.603941 13.824434 10.567570 43 H 6.510081 8.765705 8.639049 13.542103 9.826073 44 H 3.359342 5.080134 4.953226 9.799767 6.063435 45 H 2.559070 3.872517 3.486174 8.044684 4.415595 46 H 2.756284 4.797766 4.168816 8.517957 5.050228 47 H 2.702936 4.532664 4.420989 9.433002 5.596841 48 H 3.435156 5.726840 5.396893 10.189291 6.502798 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403058 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968006 8.999675 8.949210 7.849415 6.649551 27 C 8.627003 9.520608 9.268622 8.057413 6.989154 28 C 10.013300 10.904913 10.627500 9.395505 8.354341 29 C 10.780218 11.772967 11.622263 10.444052 9.319497 30 C 10.267472 11.363580 11.376870 10.291335 9.073659 31 C 8.911904 10.034661 10.110766 9.076592 7.823978 32 H 7.864959 8.296942 8.020451 7.270293 6.782600 33 H 9.012695 9.970505 10.030200 9.139604 8.090952 34 H 5.029871 5.920580 5.767985 4.661195 3.470818 35 H 6.797956 8.064101 8.383661 7.524503 6.151327 36 H 2.940038 4.261532 5.278860 5.290427 4.290537 37 H 1.085434 2.135516 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395894 2.144952 1.084694 41 H 8.174324 8.951601 8.567900 7.305629 6.341093 42 H 11.858785 12.839073 12.658867 11.460845 10.359844 43 H 11.003313 12.152301 12.248398 11.207916 9.956672 44 H 7.009025 8.164347 8.484998 7.726756 6.498020 45 H 5.334370 6.431904 6.740047 6.042460 4.861805 46 H 6.414724 7.393661 7.255688 6.089246 4.861922 47 H 6.811113 7.960438 8.092364 7.110105 5.798285 48 H 7.818087 8.910457 8.888929 7.764463 6.488301 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507463 5.412442 6.187859 6.973197 7.047682 33 H 3.029286 3.508500 3.875966 3.858775 3.417017 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048067 5.009110 5.062304 4.101967 36 H 7.271820 8.289981 9.586969 10.019023 9.199556 37 H 8.272390 9.073433 10.446815 11.099653 10.461948 38 H 9.975299 10.539657 11.924950 12.764282 12.310600 39 H 8.075279 8.096879 9.379045 10.520075 10.510187 40 H 5.840300 6.067411 7.410445 8.422158 8.265148 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960291 4.030877 45 H 3.453173 4.465115 5.683959 6.108614 5.413789 46 H 3.330035 3.685490 4.786088 5.491249 5.257744 47 H 4.009212 4.748954 5.679614 6.002475 5.433566 48 H 2.665093 3.207614 3.966940 4.283544 3.885962 31 32 33 34 35 31 C 0.000000 32 H 6.363958 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985336 4.936049 0.000000 35 H 2.822181 7.099970 4.713920 3.478379 0.000000 36 H 7.829338 8.731679 8.488313 5.171527 5.219349 37 H 9.082493 8.325373 9.186863 5.558761 6.815437 38 H 10.966891 9.045847 10.806744 6.942845 8.936768 39 H 9.374303 7.323385 9.420831 4.961532 8.060672 40 H 7.073773 6.435314 7.515541 2.703046 5.604239 41 H 3.371247 5.057757 4.093692 3.176216 4.531415 42 H 3.392061 7.730332 4.620832 6.934219 6.071492 43 H 2.137772 7.852140 3.940488 6.552808 4.572807 44 H 2.797305 5.163310 2.684357 3.641833 2.564987 45 H 4.096394 4.613524 3.793072 2.552803 3.055596 46 H 4.260118 7.310131 6.158529 2.615645 3.063795 47 H 4.433353 8.529830 6.745887 3.862470 2.517341 48 H 3.079645 7.765039 5.621498 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726961 2.462532 0.000000 39 H 6.304208 4.963918 4.307886 0.000000 40 H 4.757360 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732063 9.991664 7.243278 5.377483 42 H 11.087155 12.184177 13.834872 11.494636 9.442881 43 H 9.714905 11.114586 13.068615 11.478543 9.188244 44 H 5.966050 7.011642 8.965321 8.253362 6.074643 45 H 4.771281 5.428319 7.243971 6.627334 4.575138 46 H 5.814001 6.860872 8.424756 6.308709 3.967798 47 H 5.432685 7.011841 8.900481 7.515403 5.117054 48 H 6.732075 8.111644 9.907447 8.018088 5.634644 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956903 4.509778 0.000000 45 H 4.539681 7.164241 6.067641 1.773168 0.000000 46 H 3.523836 6.455165 6.092778 4.758813 4.400522 47 H 4.916974 6.925724 6.014431 4.911446 4.844893 48 H 3.563069 5.188430 4.586211 4.420229 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676237022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132174436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000030 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 512. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000207 -0.000003067 -0.000001871 2 9 -0.000000356 -0.000001645 -0.000001000 3 9 0.000002295 0.000002613 0.000001170 4 8 0.000000670 0.000000774 0.000000002 5 7 -0.000002265 0.000001166 0.000000542 6 7 -0.000001825 0.000001327 0.000001378 7 7 -0.000002979 0.000002091 0.000001763 8 7 0.000000173 -0.000000836 -0.000000615 9 7 0.000000017 0.000002026 0.000001121 10 6 -0.000002647 0.000002212 0.000002164 11 6 -0.000002483 0.000001059 0.000001329 12 6 -0.000001534 -0.000000724 -0.000000127 13 6 0.000000290 0.000000040 -0.000000251 14 6 0.000000738 -0.000001399 -0.000000860 15 6 0.000002334 -0.000000905 -0.000000927 16 6 0.000000406 -0.000001744 -0.000001214 17 6 -0.000000479 -0.000002431 -0.000001721 18 6 0.000000180 -0.000001503 -0.000000715 19 6 0.000000360 0.000001271 0.000001076 20 6 0.000000049 -0.000000691 -0.000000276 21 6 -0.000000734 -0.000000966 -0.000000885 22 6 -0.000000420 -0.000000490 -0.000000196 23 6 -0.000000230 0.000000825 0.000000496 24 6 0.000000734 0.000001112 0.000000465 25 6 0.000000675 0.000000385 0.000000169 26 6 0.000000460 0.000000181 0.000000116 27 6 0.000001383 0.000001252 0.000000449 28 6 0.000001075 0.000001610 0.000001137 29 6 0.000001272 0.000000880 0.000000198 30 6 0.000000611 -0.000000252 -0.000000281 31 6 -0.000000164 -0.000000483 -0.000000160 32 1 -0.000002974 0.000003101 0.000002454 33 1 -0.000002244 0.000000706 0.000000936 34 1 0.000000639 0.000000235 0.000000492 35 1 0.000000293 -0.000001935 -0.000001357 36 1 -0.000000587 -0.000003178 -0.000001830 37 1 -0.000001295 -0.000001848 -0.000000959 38 1 -0.000001208 -0.000000673 -0.000000201 39 1 0.000001377 0.000001888 0.000001014 40 1 0.000001309 0.000000704 0.000000179 41 1 0.000001423 0.000001859 0.000000907 42 1 0.000001334 0.000001146 0.000000532 43 1 0.000000109 -0.000000809 -0.000000546 44 1 -0.000001872 -0.000000966 -0.000000484 45 1 -0.000001714 -0.000000509 0.000000022 46 1 0.000002710 -0.000000439 -0.000000775 47 1 0.000002698 -0.000002001 -0.000001753 48 1 0.000002606 -0.000000965 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000088 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= 3.27D-11 DEPred=-2.10D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00240 0.00297 0.00335 0.00466 0.00696 Eigenvalues --- 0.00880 0.00976 0.01513 0.01619 0.01657 Eigenvalues --- 0.01814 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02156 0.02171 0.02183 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02294 0.02329 0.02456 Eigenvalues --- 0.02494 0.02636 0.03185 0.03444 0.04682 Eigenvalues --- 0.04849 0.04903 0.05282 0.05535 0.05566 Eigenvalues --- 0.05640 0.06068 0.06331 0.06711 0.07262 Eigenvalues --- 0.07408 0.08482 0.08517 0.09371 0.12759 Eigenvalues --- 0.15156 0.15729 0.15839 0.15935 0.15989 Eigenvalues --- 0.15999 0.16002 0.16006 0.16013 0.16020 Eigenvalues --- 0.16050 0.16120 0.16173 0.17032 0.18570 Eigenvalues --- 0.19301 0.20781 0.21439 0.22016 0.22192 Eigenvalues --- 0.22722 0.22989 0.23442 0.23754 0.23998 Eigenvalues --- 0.24464 0.24745 0.24956 0.24974 0.25093 Eigenvalues --- 0.25218 0.25544 0.25831 0.26012 0.27831 Eigenvalues --- 0.28135 0.29171 0.29867 0.30321 0.30695 Eigenvalues --- 0.31988 0.33754 0.34396 0.34460 0.34584 Eigenvalues --- 0.34609 0.34860 0.34891 0.34986 0.35303 Eigenvalues --- 0.35367 0.35391 0.35425 0.35431 0.35470 Eigenvalues --- 0.35667 0.35919 0.36099 0.36820 0.37139 Eigenvalues --- 0.41198 0.41538 0.42188 0.42307 0.42979 Eigenvalues --- 0.43385 0.43804 0.45385 0.46405 0.46611 Eigenvalues --- 0.46803 0.47000 0.47269 0.47463 0.47789 Eigenvalues --- 0.48179 0.48349 0.49521 0.51597 0.52265 Eigenvalues --- 0.53441 0.54194 0.54944 0.56270 0.59552 Eigenvalues --- 0.63912 0.67755 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.11271974D-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= 2.39560179D-03 Quartic linear search produced a step of -0.79531. Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 -0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 -0.00000 0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 0.00000 2.72578 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 -0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 -0.00000 0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 -0.00000 0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 0.00000 2.05117 R37 2.65139 -0.00000 -0.00000 0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 0.00000 -0.00000 2.62030 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 0.00000 2.63572 R44 2.63934 0.00000 -0.00000 0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 -0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 -0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 -0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 -0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 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0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 -0.00000 0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 -0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 -0.00000 0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D118 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 0.00000 -0.00000 0.00047 D123 -0.00975 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.199280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706262 2 9 0 -2.014383 10.796721 2.824221 3 9 0 2.463634 9.476466 0.054192 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083068 11.159945 5.095569 6 7 0 2.108611 10.875456 5.924739 7 7 0 2.701058 12.489804 4.454091 8 7 0 -0.529424 7.361503 6.476583 9 7 0 3.815002 4.264353 11.912644 10 6 0 3.051121 11.699781 5.501912 11 6 0 1.454272 12.114829 4.224514 12 6 0 -0.144476 10.404089 5.144577 13 6 0 -0.084108 9.167655 4.204793 14 6 0 -1.387659 8.321992 4.372566 15 6 0 -1.376612 7.099729 3.447348 16 6 0 -1.519675 7.874211 5.800052 17 6 0 -2.201421 7.296695 8.061922 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016110 4.736563 11.211095 20 6 0 0.111774 6.450664 8.664175 21 6 0 -0.089859 6.417339 10.052413 22 6 0 0.857272 5.852909 10.892012 23 6 0 2.034551 5.316109 10.349398 24 6 0 2.251887 5.351134 8.964622 25 6 0 1.295179 5.914871 8.134211 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203588 9.323561 2.033322 28 6 0 1.350483 9.800569 0.738708 29 6 0 0.394066 10.599758 0.128400 30 6 0 -0.749451 10.926330 0.851614 31 6 0 -0.894095 10.448236 2.145016 32 1 0 4.024332 11.735884 5.972611 33 1 0 0.793111 12.501570 3.462194 34 1 0 0.850101 7.942043 5.352281 35 1 0 -2.242516 8.956705 4.125370 36 1 0 -2.739553 7.104376 8.979589 37 1 0 -0.985694 6.851885 10.484633 38 1 0 0.697484 5.832468 11.965095 39 1 0 3.163874 4.934772 8.549112 40 1 0 1.454605 5.937134 7.061527 41 1 0 1.972568 8.706198 2.480961 42 1 0 0.543261 10.955752 -0.885251 43 1 0 -1.529947 11.547877 0.425555 44 1 0 -0.974894 11.057110 4.874059 45 1 0 -0.276495 10.078922 6.177714 46 1 0 -0.498336 6.482904 3.651046 47 1 0 -2.273697 6.494706 3.601350 48 1 0 -1.346464 7.412725 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622002 4.241503 4.796019 0.000000 5 N 5.414215 3.858130 5.491407 2.827826 0.000000 6 N 5.917883 5.159312 6.045373 3.047655 1.349146 7 N 7.604115 5.268624 5.338136 4.416496 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351493 9 N 9.344855 12.619549 13.023640 8.918791 10.073984 10 C 7.198382 5.800421 5.913199 3.990471 2.080810 11 C 6.559027 3.966081 5.036999 3.753281 1.344743 12 C 4.052477 3.005789 5.794372 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900307 2.441653 3.831605 15 C 3.744802 3.802998 5.648883 2.946807 5.025138 16 C 1.735294 4.200163 7.172788 2.922469 4.250484 17 C 1.714943 6.302276 9.520393 4.940309 5.874676 18 C 2.541743 6.310381 8.754561 4.026057 5.293271 19 C 8.184123 11.505262 12.134596 7.885956 9.077232 20 C 3.979970 7.583787 9.424358 4.683586 5.987962 21 C 4.700469 8.667731 10.763039 5.996171 6.959768 22 C 6.075080 9.888222 11.539884 6.874587 7.862211 23 C 6.759611 10.151811 11.112333 6.676527 7.915709 24 C 6.290315 9.249866 9.821352 5.529438 7.076580 25 C 4.973016 7.936099 8.907129 4.400259 6.065405 26 C 5.254806 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572701 28 C 7.602492 4.082157 1.346370 4.033695 4.571832 29 C 7.848440 3.620342 2.355929 4.946533 5.045920 30 C 6.926563 2.346919 3.614125 4.796943 4.628591 31 C 5.593917 1.355657 4.073110 3.684525 3.622356 32 H 7.993147 6.874625 6.524449 4.708022 3.122810 33 H 6.729294 3.345974 4.853491 4.245971 2.133530 34 H 4.077172 4.769230 5.746973 0.978843 3.236521 35 H 2.858950 2.265103 6.244397 3.361204 4.105492 36 H 2.451056 7.214420 10.600127 6.001665 6.793061 37 H 4.426902 8.677664 11.295150 6.499880 7.202859 38 H 6.776671 10.749587 12.580446 7.893374 8.701786 39 H 7.115666 9.692842 9.658208 5.725028 7.416838 40 H 4.911202 7.321492 7.915034 3.567317 5.592923 41 H 6.561677 4.514852 2.593004 2.248524 3.694354 42 H 8.887260 4.508548 2.599745 5.991394 6.008602 43 H 7.368477 2.559787 4.514127 5.766984 5.365387 44 H 4.108785 2.313046 6.128053 3.364909 2.072402 45 H 3.472716 3.844660 6.735635 2.717750 2.046475 46 H 4.221845 4.646618 5.538234 2.604044 5.144142 47 H 3.518542 4.379327 6.626879 3.933248 5.938435 48 H 4.646058 3.475217 4.927553 3.337847 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081489 11.159253 7.616898 0.000000 10 C 1.321597 1.358164 5.708847 9.847161 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466748 13 C 3.268458 4.342347 2.936243 9.932593 4.233656 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704416 6.833289 3.156345 10.327315 6.707200 16 C 4.710359 6.397648 1.304286 8.879957 5.967918 17 C 5.995954 8.001196 2.305011 7.760187 7.316421 18 C 5.206660 7.320453 1.376170 6.856126 6.510851 19 C 8.152001 10.289272 6.471224 1.163349 9.004577 20 C 5.574105 7.803872 2.454857 5.389471 6.796536 21 C 6.461097 8.718100 3.724409 4.831536 7.647026 22 C 7.173955 9.428402 4.867730 3.509041 8.249368 23 C 7.105591 9.309177 5.075066 2.592284 8.079777 24 C 6.307103 8.456197 4.238822 3.509310 7.275607 25 C 5.490978 7.664824 2.858261 4.832212 6.593748 26 C 3.957315 4.230376 4.394375 11.253222 4.541353 27 C 4.286091 4.257657 5.157089 11.402459 4.592485 28 C 5.350239 4.781225 6.512012 12.711427 5.402526 29 C 6.050886 5.254150 7.185997 13.809727 6.094639 30 C 5.823032 5.227648 6.663083 13.695347 6.055397 31 C 4.846139 4.735499 5.331357 12.482890 5.329150 32 H 2.100622 2.150663 6.334500 9.547334 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242910 4.991485 1.871943 8.084206 4.357462 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859873 8.892875 3.349004 7.722093 8.169693 37 H 6.823231 9.041334 4.066001 5.637483 8.038998 38 H 7.994305 10.234726 5.828123 3.490079 9.040891 39 H 6.579714 8.605923 4.881070 3.490957 7.420478 40 H 5.109504 7.161694 2.511446 5.648274 6.179754 41 H 4.072320 4.328928 4.902363 10.586841 4.387591 42 H 6.988042 5.959696 8.262316 14.807607 6.902086 43 H 6.628143 5.917579 7.425747 14.614083 6.839493 44 H 3.262657 3.967570 4.052658 10.891571 4.125048 45 H 2.527290 4.201078 2.745480 9.134494 3.762568 46 H 5.591097 6.853018 2.959149 9.580233 6.575724 47 H 6.617683 7.836872 3.472864 10.541553 7.684961 48 H 6.028987 6.810039 4.157532 11.270976 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953152 2.505734 1.501883 2.481029 17 C 7.162696 4.732634 4.781313 3.914690 4.691844 18 C 6.619409 4.331688 4.226575 3.661960 4.345278 19 C 10.280587 8.883288 8.850662 8.888981 9.228019 20 C 7.320905 5.299321 5.225562 4.916104 5.463685 21 C 8.295188 6.323291 6.462115 6.129654 6.763747 22 C 9.166438 7.399307 7.522808 7.323883 7.871964 23 C 9.169161 7.597753 7.555084 7.514611 7.902887 24 C 8.297734 6.772567 6.532892 6.569572 6.831098 25 C 7.331475 5.582437 5.284257 5.209782 5.523499 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557435 3.558754 2.529378 3.631771 3.688134 28 C 4.185380 4.691569 3.804257 4.784196 4.697692 29 C 4.494177 5.048797 4.347016 5.135728 5.138183 30 C 4.200639 4.366722 3.844402 4.425718 4.666267 31 C 3.551995 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157544 6.595790 7.552555 33 H 1.080664 2.847614 3.526465 4.801396 5.821323 34 H 4.364519 2.663456 1.921355 2.472200 3.049019 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081061 5.685934 5.840136 4.953269 5.697659 37 H 8.534700 6.468540 6.753669 6.299219 7.052491 38 H 9.997869 8.253974 8.482727 8.257848 8.857756 39 H 8.554420 7.242200 6.880392 7.045087 7.164568 40 H 6.797982 5.117172 4.578738 4.582197 4.736001 41 H 3.863595 3.802572 2.722950 3.875165 3.838183 42 H 5.318185 6.093943 5.431337 6.189489 6.109520 43 H 4.864060 5.049451 4.694523 5.099556 5.379663 44 H 2.727916 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868782 7.214312 6.515927 10.419085 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977058 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406433 7.713092 32 H 6.758573 7.926640 7.031029 8.800496 7.105363 33 H 5.676884 7.564089 7.156321 11.192968 8.008638 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824478 2.746885 2.727971 4.584406 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409763 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889205 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048576 9.603942 13.824431 10.567569 43 H 6.510080 8.765702 8.639047 13.542102 9.826072 44 H 3.359329 5.080114 4.953215 9.799768 6.063429 45 H 2.559077 3.872515 3.486175 8.044687 4.415597 46 H 2.756283 4.797769 4.168814 8.517945 5.050221 47 H 2.702938 4.532672 4.420990 9.432993 5.596839 48 H 3.435155 5.726843 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849423 6.649561 27 C 8.626990 9.520596 9.268619 8.057421 6.989164 28 C 10.013287 10.904900 10.627497 9.395512 8.354350 29 C 10.780207 11.772956 11.622261 10.444059 9.319506 30 C 10.267461 11.363571 11.376868 10.291343 9.073668 31 C 8.911894 10.034652 10.110765 9.076600 7.823987 32 H 7.865003 8.296998 8.020536 7.270401 6.782697 33 H 9.012685 9.970507 10.030234 9.139665 8.091009 34 H 5.029859 5.920570 5.767982 4.661203 3.470829 35 H 6.797953 8.064098 8.383661 7.524505 6.151329 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174311 8.951588 8.567896 7.305637 6.341104 42 H 11.858774 12.839062 12.658864 11.460852 10.359853 43 H 11.003303 12.152292 12.248397 11.207924 9.956680 44 H 7.009002 8.164331 8.484997 7.726771 6.498034 45 H 5.334353 6.431891 6.740049 6.042479 4.861827 46 H 6.414722 7.393657 7.255677 6.089230 4.861906 47 H 6.811119 7.960441 8.092357 7.110088 5.798268 48 H 7.818085 8.910453 8.888920 7.764451 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507427 5.412384 6.187783 6.973121 7.047623 33 H 3.029314 3.508548 3.876009 3.858796 3.417016 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271818 8.289980 9.586969 10.019023 9.199555 37 H 8.272371 9.073412 10.446795 11.099634 10.461930 38 H 9.975283 10.539639 11.924932 12.764266 12.310585 39 H 8.075295 8.096895 9.379060 10.520090 10.510202 40 H 5.840321 6.067433 7.410466 8.422177 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960293 4.030880 45 H 3.453172 4.465109 5.683952 6.108610 5.413790 46 H 3.330037 3.685499 4.786098 5.491257 5.257747 47 H 4.009213 4.748962 5.679624 6.002482 5.433568 48 H 2.665093 3.207622 3.966950 4.283552 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985357 4.936088 0.000000 35 H 2.822181 7.099966 4.713905 3.478381 0.000000 36 H 7.829336 8.731719 8.488290 5.171524 5.219350 37 H 9.082474 8.325392 9.186825 5.558743 6.815431 38 H 10.966877 9.045889 10.806729 6.942831 8.936764 39 H 9.374318 7.323515 9.420917 4.961547 8.060676 40 H 7.073791 6.435428 7.515623 2.703073 5.604243 41 H 3.371247 5.057702 4.093749 3.176215 4.531420 42 H 3.392062 7.730248 4.620850 6.934220 6.071495 43 H 2.137771 7.852082 3.940470 6.552809 4.572806 44 H 2.797308 5.163314 2.684337 3.641833 2.564976 45 H 4.096397 4.613535 3.793063 2.552804 3.055606 46 H 4.260118 7.310129 6.158558 2.615640 3.063795 47 H 4.433352 8.529830 6.745894 3.862468 2.517341 48 H 3.079644 7.765019 5.621515 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732042 9.991645 7.243295 5.377508 42 H 11.087156 12.184157 13.834855 11.494651 9.442900 43 H 9.714904 11.114568 13.068601 11.478558 9.188260 44 H 5.966029 7.011603 8.965296 8.253389 6.074672 45 H 4.771277 5.428286 7.243949 6.627363 4.575177 46 H 5.814005 6.860873 8.424753 6.308688 3.967774 47 H 5.432695 7.011855 8.900489 7.515378 5.117026 48 H 6.732080 8.111645 9.907444 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509781 0.000000 45 H 4.539673 7.164237 6.067644 1.773169 0.000000 46 H 3.523847 6.455174 6.092779 4.758805 4.400523 47 H 4.916984 6.925732 6.014431 4.911436 4.844901 48 H 3.563078 5.188439 4.586212 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675726012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131663019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-1560.chk" B after Tr= -0.000013 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000003036 -0.000001921 2 9 -0.000000536 -0.000001594 -0.000000901 3 9 0.000002063 0.000002651 0.000001326 4 8 0.000000628 0.000000741 0.000000360 5 7 -0.000002075 0.000000684 0.000000725 6 7 -0.000002232 0.000001448 0.000001374 7 7 -0.000002926 0.000002094 0.000001919 8 7 0.000000465 -0.000000922 -0.000000645 9 7 0.000000153 0.000001956 0.000001250 10 6 -0.000002655 0.000002349 0.000001952 11 6 -0.000002281 0.000001200 0.000001113 12 6 -0.000001471 -0.000000391 0.000000028 13 6 0.000000156 -0.000000173 -0.000000156 14 6 0.000000743 -0.000001340 -0.000000930 15 6 0.000002314 -0.000001153 -0.000001144 16 6 0.000000333 -0.000001566 -0.000001131 17 6 -0.000000370 -0.000002516 -0.000001522 18 6 0.000000006 -0.000001402 -0.000000892 19 6 -0.000000051 0.000001478 0.000000752 20 6 0.000000049 -0.000000691 -0.000000402 21 6 -0.000000694 -0.000001084 -0.000000542 22 6 -0.000000580 -0.000000416 -0.000000162 23 6 0.000000126 0.000000673 0.000000457 24 6 0.000000793 0.000001070 0.000000658 25 6 0.000000783 0.000000422 0.000000136 26 6 0.000000498 0.000000210 0.000000049 27 6 0.000001166 0.000001263 0.000000570 28 6 0.000001532 0.000001559 0.000000721 29 6 0.000001111 0.000000862 0.000000370 30 6 0.000000453 -0.000000214 -0.000000258 31 6 0.000000189 -0.000000529 -0.000000346 32 1 -0.000003015 0.000003049 0.000002483 33 1 -0.000002297 0.000000663 0.000000874 34 1 0.000000556 0.000000460 0.000000195 35 1 0.000000357 -0.000001970 -0.000001319 36 1 -0.000000687 -0.000003140 -0.000001875 37 1 -0.000001303 -0.000001861 -0.000000976 38 1 -0.000001230 -0.000000664 -0.000000228 39 1 0.000001350 0.000001918 0.000000974 40 1 0.000001313 0.000000691 0.000000189 41 1 0.000001459 0.000001848 0.000000912 42 1 0.000001369 0.000001146 0.000000485 43 1 0.000000158 -0.000000813 -0.000000551 44 1 -0.000001821 -0.000000980 -0.000000333 45 1 -0.000001722 -0.000000672 -0.000000073 46 1 0.000002700 -0.000000428 -0.000000767 47 1 0.000002721 -0.000001929 -0.000001715 48 1 0.000002593 -0.000000955 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= -2.50D-11 DEPred=-3.20D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00236 0.00292 0.00335 0.00485 0.00682 Eigenvalues --- 0.00880 0.00976 0.01517 0.01621 0.01659 Eigenvalues --- 0.01814 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02294 0.02329 0.02456 Eigenvalues --- 0.02493 0.02625 0.03192 0.03457 0.04681 Eigenvalues --- 0.04844 0.04902 0.05285 0.05530 0.05573 Eigenvalues --- 0.05641 0.06068 0.06352 0.06741 0.07255 Eigenvalues --- 0.07411 0.08471 0.08516 0.09371 0.12791 Eigenvalues --- 0.15315 0.15741 0.15858 0.15937 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16021 Eigenvalues --- 0.16060 0.16115 0.16204 0.17180 0.18610 Eigenvalues --- 0.19346 0.20879 0.21421 0.22017 0.22213 Eigenvalues --- 0.22785 0.22988 0.23448 0.23752 0.23988 Eigenvalues --- 0.24468 0.24748 0.24951 0.24976 0.25095 Eigenvalues --- 0.25233 0.25526 0.25822 0.25990 0.27870 Eigenvalues --- 0.28111 0.29154 0.29868 0.30296 0.30687 Eigenvalues --- 0.31973 0.33738 0.34391 0.34460 0.34587 Eigenvalues --- 0.34605 0.34853 0.34880 0.34987 0.35304 Eigenvalues --- 0.35366 0.35391 0.35427 0.35432 0.35474 Eigenvalues --- 0.35667 0.35919 0.36108 0.36776 0.37101 Eigenvalues --- 0.41019 0.41478 0.42299 0.42374 0.42972 Eigenvalues --- 0.43319 0.43889 0.45383 0.46477 0.46658 Eigenvalues --- 0.46823 0.47039 0.47295 0.47549 0.47792 Eigenvalues --- 0.48307 0.48352 0.49439 0.51651 0.52299 Eigenvalues --- 0.53493 0.54236 0.54920 0.56260 0.59566 Eigenvalues --- 0.64022 0.67603 1.25985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.78147037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36114247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 0.00000 0.00000 -0.01005 D11 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0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000012 0.000004 NO Predicted change in Energy=-4.152159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014387 10.796716 2.824218 3 9 0 2.463637 9.476474 0.054193 4 8 0 1.049206 8.394199 4.507267 5 7 0 1.083064 11.159942 5.095573 6 7 0 2.108601 10.875456 5.924751 7 7 0 2.701058 12.489803 4.454106 8 7 0 -0.529423 7.361500 6.476580 9 7 0 3.815002 4.264351 11.912640 10 6 0 3.051113 11.699782 5.501931 11 6 0 1.454274 12.114825 4.224519 12 6 0 -0.144481 10.404088 5.144575 13 6 0 -0.084109 9.167654 4.204791 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519675 7.874209 5.800049 17 6 0 -2.201418 7.296701 8.061923 18 6 0 -0.888163 7.035729 7.764610 19 6 0 3.016111 4.736561 11.211092 20 6 0 0.111776 6.450665 8.664173 21 6 0 -0.089847 6.417360 10.052413 22 6 0 0.857283 5.852929 10.892011 23 6 0 2.034552 5.316109 10.349395 24 6 0 2.251879 5.351114 8.964616 25 6 0 1.295171 5.914853 8.134206 26 6 0 0.062802 9.644540 2.768814 27 6 0 1.203589 9.323564 2.033321 28 6 0 1.350484 9.800574 0.738708 29 6 0 0.394066 10.599761 0.128399 30 6 0 -0.749453 10.926329 0.851613 31 6 0 -0.894097 10.448234 2.145015 32 1 0 4.024320 11.735887 5.972638 33 1 0 0.793118 12.501564 3.462193 34 1 0 0.850102 7.942043 5.352280 35 1 0 -2.242517 8.956699 4.125365 36 1 0 -2.739548 7.104385 8.979591 37 1 0 -0.985674 6.851922 10.484634 38 1 0 0.697503 5.832503 11.965096 39 1 0 3.163857 4.934736 8.549105 40 1 0 1.454589 5.937102 7.061521 41 1 0 1.972570 8.706204 2.480961 42 1 0 0.543260 10.955755 -0.885251 43 1 0 -1.529950 11.547874 0.425553 44 1 0 -0.974896 11.057109 4.874053 45 1 0 -0.276505 10.078921 6.177711 46 1 0 -0.498332 6.482901 3.651045 47 1 0 -2.273693 6.494701 3.601346 48 1 0 -1.346459 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414205 3.858134 5.491408 2.827823 0.000000 6 N 5.917869 5.159316 6.045383 3.047657 1.349146 7 N 7.604105 5.268634 5.338142 4.416493 2.190414 8 N 2.553794 5.229299 7.394496 2.727036 4.351489 9 N 9.344854 12.619548 13.023640 8.918790 10.073980 10 C 7.198369 5.800428 5.913212 3.990472 2.080810 11 C 6.559020 3.966089 5.036996 3.753277 1.344743 12 C 4.052469 3.005789 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744806 3.802998 5.648885 2.946807 5.025138 16 C 1.735293 4.200162 7.172788 2.922469 4.250480 17 C 1.714943 6.302272 9.520393 4.940307 5.874665 18 C 2.541743 6.310378 8.754561 4.026055 5.293262 19 C 8.184122 11.505261 12.134595 7.885955 9.077228 20 C 3.979970 7.583785 9.424358 4.683584 5.987954 21 C 4.700469 8.667723 10.763032 5.996163 6.959747 22 C 6.075080 9.888216 11.539877 6.874580 7.862192 23 C 6.759610 10.151810 11.112333 6.676526 7.915703 24 C 6.290313 9.249870 9.821359 5.529444 7.076589 25 C 4.973014 7.936103 8.907136 4.400266 6.065414 26 C 5.254803 2.375982 3.627868 2.357661 2.958241 27 C 6.423555 3.626439 2.351181 2.647256 3.572702 28 C 7.602491 4.082157 1.346369 4.033695 4.571834 29 C 7.848438 3.620342 2.355929 4.946534 5.045923 30 C 6.926561 2.346919 3.614125 4.796943 4.628595 31 C 5.593914 1.355657 4.073110 3.684525 3.622360 32 H 7.993132 6.874633 6.524467 4.708025 3.122810 33 H 6.729290 3.345983 4.853480 4.245963 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236518 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214415 10.600126 6.001663 6.793048 37 H 4.426903 8.677651 11.295137 6.499867 7.202825 38 H 6.776671 10.749577 12.580436 7.893364 8.701759 39 H 7.115664 9.692850 9.658220 5.725040 7.416857 40 H 4.911200 7.321501 7.915048 3.567334 5.592946 41 H 6.561677 4.514852 2.593004 2.248525 3.694354 42 H 8.887259 4.508549 2.599744 5.991394 6.008605 43 H 7.368474 2.559788 4.514126 5.766984 5.365391 44 H 4.108782 2.313043 6.128047 3.364909 2.072401 45 H 3.472704 3.844656 6.735636 2.717753 2.046475 46 H 4.221848 4.646618 5.538238 2.604045 5.144141 47 H 3.518550 4.379326 6.626881 3.933248 5.938435 48 H 4.646062 3.475217 4.927555 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389515 0.000000 9 N 9.081483 11.159242 7.616897 0.000000 10 C 1.321597 1.358164 5.708842 9.847150 0.000000 11 C 2.203400 1.322040 5.621471 11.238781 2.086609 12 C 2.430482 3.595003 3.343614 9.958945 3.466749 13 C 3.268460 4.342348 2.936242 9.932592 4.233659 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704417 6.833291 3.156344 10.327312 6.707202 16 C 4.710353 6.397645 1.304286 8.879956 5.967913 17 C 5.995936 8.001182 2.305011 7.760186 7.316403 18 C 5.206647 7.320442 1.376170 6.856125 6.510837 19 C 8.151994 10.289261 6.471223 1.163349 9.004565 20 C 5.574093 7.803860 2.454857 5.389471 6.796521 21 C 6.461067 8.718071 3.724408 4.831536 7.646993 22 C 7.173928 9.428374 4.867729 3.509040 8.249336 23 C 7.105582 9.309165 5.075066 2.592284 8.079764 24 C 6.307112 8.456202 4.238823 3.509309 7.275614 25 C 5.490988 7.664831 2.858262 4.832211 6.593756 26 C 3.957321 4.230381 4.394374 11.253222 4.541360 27 C 4.286099 4.257661 5.157089 11.402459 4.592495 28 C 5.350248 4.781232 6.512012 12.711426 5.402538 29 C 6.050896 5.254161 7.185997 13.809727 6.094652 30 C 5.823040 5.227660 6.663082 13.695347 6.055410 31 C 4.846145 4.735508 5.331357 12.482889 5.329159 32 H 2.100622 2.150663 6.334493 9.547319 1.081666 33 H 3.230931 2.150410 6.103761 12.181688 3.146733 34 H 3.242909 4.991481 1.871942 8.084205 4.357459 35 H 5.084451 6.085213 3.317764 10.924895 6.118983 36 H 6.859852 8.892859 3.349004 7.722091 8.169672 37 H 6.823188 9.041292 4.065998 5.637484 8.038951 38 H 7.994269 10.234689 5.828121 3.490079 9.040849 39 H 6.579737 8.605942 4.881072 3.490956 7.420500 40 H 5.109532 7.161717 2.511448 5.648274 6.179781 41 H 4.072327 4.328928 4.902363 10.586840 4.387599 42 H 6.988052 5.959708 8.262316 14.807606 6.902100 43 H 6.628151 5.917592 7.425746 14.614082 6.839505 44 H 3.262656 3.967569 4.052662 10.891575 4.125047 45 H 2.527289 4.201077 2.745481 9.134499 3.762568 46 H 5.591098 6.853019 2.959147 9.580228 6.575727 47 H 6.617683 7.836874 3.472864 10.541550 7.684962 48 H 6.028990 6.810043 4.157530 11.270971 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732627 4.781310 3.914690 4.691848 18 C 6.619401 4.331684 4.226573 3.661959 4.345279 19 C 10.280580 8.883289 8.850661 8.888979 9.228016 20 C 7.320897 5.299319 5.225561 4.916103 5.463685 21 C 8.295166 6.323279 6.462108 6.129651 6.763748 22 C 9.166417 7.399297 7.522801 7.323881 7.871964 23 C 9.169153 7.597754 7.555083 7.514610 7.902884 24 C 8.297740 6.772577 6.532898 6.569573 6.831093 25 C 7.331482 5.582448 5.284263 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784196 4.697694 29 C 4.494181 5.048796 4.347016 5.135729 5.138185 30 C 4.200646 4.366721 3.844401 4.425719 4.666268 31 C 3.552001 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552558 33 H 1.080664 2.847614 3.526462 4.801396 5.821323 34 H 4.364514 2.663457 1.921355 2.472201 3.049018 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697663 37 H 8.534667 6.468517 6.753656 6.299215 7.052493 38 H 9.997840 8.253959 8.482717 8.257845 8.857757 39 H 8.554437 7.242218 6.880403 7.045089 7.164561 40 H 6.798003 5.117193 4.578752 4.582200 4.735993 41 H 3.863590 3.802572 2.722950 3.875166 3.838185 42 H 5.318189 6.093942 5.431337 6.189489 6.109522 43 H 4.864069 5.049450 4.694523 5.099556 5.379664 44 H 2.727915 1.090509 2.193503 2.811183 4.225844 45 H 3.309904 1.091116 2.181705 2.753186 4.188166 46 H 5.988331 4.210885 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308474 28 C 6.129100 8.515565 7.875227 11.751142 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933822 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758567 7.926620 7.031013 8.800481 7.105346 33 H 5.676882 7.564083 7.156315 11.192962 8.008632 34 H 2.412663 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644924 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765700 8.639046 13.542101 9.826071 44 H 3.359332 5.080112 4.953216 9.799772 6.063431 45 H 2.559073 3.872504 3.486171 8.044691 4.415596 46 H 2.756284 4.797772 4.168814 8.517941 5.050220 47 H 2.702939 4.532678 4.420992 9.432990 5.596840 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849429 6.649567 27 C 8.626983 9.520590 9.268618 8.057427 6.989170 28 C 10.013280 10.904894 10.627496 9.395518 8.354357 29 C 10.780199 11.772949 11.622260 10.444065 9.319512 30 C 10.267454 11.363564 11.376867 10.291348 9.073673 31 C 8.911886 10.034646 10.110764 9.076605 7.823992 32 H 7.864965 8.296961 8.020520 7.270407 6.782704 33 H 9.012667 9.970490 10.030228 9.139670 8.091015 34 H 5.029852 5.920563 5.767981 4.661208 3.470835 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567895 7.305643 6.341111 42 H 11.858766 12.839056 12.658863 11.460858 10.359858 43 H 11.003296 12.152285 12.248396 11.207929 9.956685 44 H 7.008995 8.164325 8.485001 7.726783 6.498047 45 H 5.334340 6.431882 6.740052 6.042493 4.861841 46 H 6.414723 7.393656 7.255673 6.089223 4.861899 47 H 6.811125 7.960445 8.092355 7.110081 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507436 5.412397 6.187799 6.973138 7.047637 33 H 3.029310 3.508538 3.876000 3.858792 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586967 10.019021 9.199552 37 H 8.272357 9.073399 10.446782 11.099620 10.461916 38 H 9.975273 10.539629 11.924921 12.764255 12.310575 39 H 8.075305 8.096907 9.379072 10.520101 10.510212 40 H 5.840334 6.067448 7.410480 8.422189 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960287 4.030874 45 H 3.453172 4.465110 5.683953 6.108610 5.413788 46 H 3.330039 3.685503 4.786102 5.491260 5.257750 47 H 4.009214 4.748964 5.679626 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363928 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985355 4.936082 0.000000 35 H 2.822180 7.099968 4.713909 3.478382 0.000000 36 H 7.829333 8.731695 8.488283 5.171522 5.219350 37 H 9.082461 8.325339 9.186797 5.558731 6.815427 38 H 10.966867 9.045840 10.806705 6.942822 8.936761 39 H 9.374327 7.323540 9.420931 4.961556 8.060678 40 H 7.073802 6.435456 7.515641 2.703090 5.604246 41 H 3.371247 5.057714 4.093737 3.176216 4.531420 42 H 3.392062 7.730266 4.620846 6.934220 6.071495 43 H 2.137772 7.852096 3.940476 6.552809 4.572806 44 H 2.797303 5.163312 2.684338 3.641835 2.564979 45 H 4.096395 4.613534 3.793063 2.552808 3.055602 46 H 4.260120 7.310133 6.158556 2.615639 3.063795 47 H 4.433352 8.529832 6.745894 3.862468 2.517341 48 H 3.079645 7.765025 5.621514 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991635 7.243307 5.377523 42 H 11.087154 12.184144 13.834844 11.494662 9.442912 43 H 9.714901 11.114554 13.068591 11.478567 9.188270 44 H 5.966027 7.011586 8.965285 8.253408 6.074693 45 H 4.771265 5.428262 7.243934 6.627385 4.575202 46 H 5.814009 6.860876 8.424754 6.308679 3.967763 47 H 5.432702 7.011865 8.900496 7.515368 5.117012 48 H 6.732084 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509777 0.000000 45 H 4.539675 7.164236 6.067641 1.773169 0.000000 46 H 3.523851 6.455177 6.092782 4.758807 4.400523 47 H 4.916986 6.925733 6.014431 4.911438 4.844899 48 H 3.563079 5.188441 4.586214 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677698737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133635761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000253 -0.000002999 -0.000001833 2 9 -0.000000477 -0.000001574 -0.000000959 3 9 0.000002175 0.000002611 0.000001267 4 8 0.000000660 0.000000787 0.000000362 5 7 -0.000002082 0.000000782 0.000000830 6 7 -0.000002208 0.000001384 0.000001434 7 7 -0.000002799 0.000002166 0.000001915 8 7 0.000000400 -0.000000875 -0.000000658 9 7 0.000000136 0.000001961 0.000001242 10 6 -0.000002730 0.000002322 0.000001843 11 6 -0.000002385 0.000001076 0.000001126 12 6 -0.000001422 -0.000000357 -0.000000025 13 6 0.000000041 -0.000000169 -0.000000124 14 6 0.000000811 -0.000001270 -0.000000979 15 6 0.000002252 -0.000001131 -0.000001138 16 6 0.000000402 -0.000001687 -0.000001105 17 6 -0.000000309 -0.000002561 -0.000001624 18 6 0.000000022 -0.000001420 -0.000000763 19 6 0.000000177 0.000001359 0.000000928 20 6 -0.000000000 -0.000000637 -0.000000502 21 6 -0.000000703 -0.000001080 -0.000000594 22 6 -0.000000754 -0.000000352 -0.000000098 23 6 0.000000076 0.000000693 0.000000433 24 6 0.000000801 0.000001105 0.000000478 25 6 0.000000733 0.000000451 0.000000121 26 6 0.000000551 0.000000136 -0.000000005 27 6 0.000001197 0.000001239 0.000000589 28 6 0.000001348 0.000001628 0.000000789 29 6 0.000001175 0.000000845 0.000000327 30 6 0.000000462 -0.000000218 -0.000000186 31 6 0.000000087 -0.000000520 -0.000000405 32 1 -0.000003011 0.000003037 0.000002484 33 1 -0.000002283 0.000000722 0.000000876 34 1 0.000000533 0.000000452 0.000000174 35 1 0.000000367 -0.000001980 -0.000001324 36 1 -0.000000715 -0.000003137 -0.000001888 37 1 -0.000001289 -0.000001922 -0.000000959 38 1 -0.000001237 -0.000000703 -0.000000208 39 1 0.000001397 0.000001941 0.000000983 40 1 0.000001348 0.000000709 0.000000230 41 1 0.000001449 0.000001845 0.000000916 42 1 0.000001360 0.000001147 0.000000491 43 1 0.000000149 -0.000000811 -0.000000540 44 1 -0.000001840 -0.000001046 -0.000000265 45 1 -0.000001676 -0.000000626 -0.000000099 46 1 0.000002732 -0.000000432 -0.000000755 47 1 0.000002738 -0.000001929 -0.000001720 48 1 0.000002597 -0.000000960 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 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 0.000000035 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 104 DE= 4.37D-11 DEPred=-4.15D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00236 0.00285 0.00322 0.00444 0.00774 Eigenvalues --- 0.00886 0.00979 0.01510 0.01620 0.01658 Eigenvalues --- 0.01815 0.01904 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02295 0.02335 0.02455 Eigenvalues --- 0.02493 0.02617 0.03195 0.03455 0.04680 Eigenvalues --- 0.04844 0.04890 0.05287 0.05535 0.05571 Eigenvalues --- 0.05641 0.06065 0.06331 0.06754 0.07342 Eigenvalues --- 0.07413 0.08497 0.08549 0.09370 0.12787 Eigenvalues --- 0.15348 0.15690 0.15864 0.15941 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16021 Eigenvalues --- 0.16061 0.16107 0.16216 0.17205 0.18610 Eigenvalues --- 0.19310 0.20743 0.21492 0.22014 0.22134 Eigenvalues --- 0.22664 0.22991 0.23476 0.23750 0.24005 Eigenvalues --- 0.24455 0.24741 0.24948 0.24971 0.25096 Eigenvalues --- 0.25211 0.25515 0.25834 0.26007 0.27974 Eigenvalues --- 0.28084 0.29165 0.29868 0.30292 0.30672 Eigenvalues --- 0.31926 0.33734 0.34390 0.34458 0.34574 Eigenvalues --- 0.34606 0.34847 0.34867 0.34989 0.35303 Eigenvalues --- 0.35366 0.35391 0.35420 0.35431 0.35472 Eigenvalues --- 0.35666 0.35918 0.36106 0.36755 0.37096 Eigenvalues --- 0.41140 0.41503 0.42301 0.42485 0.42995 Eigenvalues --- 0.43332 0.43986 0.45386 0.46369 0.46639 Eigenvalues --- 0.46799 0.46968 0.47291 0.47565 0.47800 Eigenvalues --- 0.48305 0.48495 0.49401 0.51482 0.52394 Eigenvalues --- 0.53445 0.54268 0.54896 0.56265 0.59492 Eigenvalues --- 0.63930 0.67494 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.65972831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35521470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -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 0.000019 0.000004 NO Predicted change in Energy=-8.088308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984245 6.706260 2 9 0 -2.014384 10.796727 2.824223 3 9 0 2.463624 9.476461 0.054184 4 8 0 1.049205 8.394199 4.507264 5 7 0 1.083073 11.159939 5.095573 6 7 0 2.108608 10.875451 5.924752 7 7 0 2.701073 12.489788 4.454099 8 7 0 -0.529424 7.361504 6.476581 9 7 0 3.815004 4.264365 11.912648 10 6 0 3.051124 11.699770 5.501927 11 6 0 1.454287 12.114816 4.224514 12 6 0 -0.144475 10.404089 5.144577 13 6 0 -0.084110 9.167656 4.204791 14 6 0 -1.387660 8.321993 4.372564 15 6 0 -1.376614 7.099730 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201421 7.296693 8.061920 18 6 0 -0.888165 7.035728 7.764611 19 6 0 3.016113 4.736572 11.211098 20 6 0 0.111775 6.450666 8.664174 21 6 0 -0.089864 6.417330 10.052411 22 6 0 0.857267 5.852903 10.892011 23 6 0 2.034553 5.316116 10.349399 24 6 0 2.251896 5.351151 8.964624 25 6 0 1.295187 5.914886 8.134212 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203582 9.323559 2.033317 28 6 0 1.350476 9.800567 0.738703 29 6 0 0.394059 10.599758 0.128397 30 6 0 -0.749455 10.926333 0.851614 31 6 0 -0.894098 10.448239 2.145016 32 1 0 4.024332 11.735871 5.972633 33 1 0 0.793133 12.501555 3.462187 34 1 0 0.850101 7.942043 5.352278 35 1 0 -2.242517 8.956706 4.125369 36 1 0 -2.739554 7.104374 8.979587 37 1 0 -0.985706 6.851865 10.484630 38 1 0 0.697474 5.832453 11.965093 39 1 0 3.163887 4.934800 8.549116 40 1 0 1.454618 5.937157 7.061530 41 1 0 1.972562 8.706195 2.480955 42 1 0 0.543252 10.955752 -0.885254 43 1 0 -1.529951 11.547882 0.425556 44 1 0 -0.974890 11.057113 4.874060 45 1 0 -0.276496 10.078919 6.177712 46 1 0 -0.498338 6.482905 3.651042 47 1 0 -2.273699 6.494708 3.601349 48 1 0 -1.346468 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241503 4.796019 0.000000 5 N 5.414215 3.858133 5.491413 2.827821 0.000000 6 N 5.917878 5.159316 6.045393 3.047658 1.349146 7 N 7.604115 5.268633 5.338143 4.416486 2.190414 8 N 2.553794 5.229301 7.394496 2.727038 4.351486 9 N 9.344856 12.619548 13.023645 8.918793 10.073972 10 C 7.198378 5.800428 5.913219 3.990468 2.080810 11 C 6.559030 3.966088 5.036996 3.753270 1.344743 12 C 4.052478 3.005789 5.794374 2.422952 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985708 5.900305 2.441653 3.831605 15 C 3.744800 3.803001 5.648879 2.946807 5.025138 16 C 1.735294 4.200165 7.172786 2.922470 4.250481 17 C 1.714943 6.302277 9.520393 4.940310 5.874673 18 C 2.541743 6.310382 8.754562 4.026058 5.293265 19 C 8.184123 11.505262 12.134600 7.885958 9.077220 20 C 3.979970 7.583787 9.424360 4.683587 5.987953 21 C 4.700468 8.667733 10.763045 5.996177 6.959768 22 C 6.075079 9.888224 11.539890 6.874592 7.862208 23 C 6.759611 10.151811 11.112337 6.676529 7.915698 24 C 6.290316 9.249863 9.821352 5.529435 7.076561 25 C 4.973017 7.936096 8.907128 4.400256 6.065386 26 C 5.254806 2.375982 3.627867 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033695 4.571839 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622361 32 H 7.993141 6.874633 6.524476 4.708021 3.122810 33 H 6.729301 3.345981 4.853475 4.245956 2.133530 34 H 4.077173 4.769230 5.746973 0.978843 3.236514 35 H 2.858949 2.265105 6.244394 3.361204 4.105493 36 H 2.451055 7.214419 10.600126 6.001667 6.793059 37 H 4.426901 8.677670 11.295158 6.499889 7.202866 38 H 6.776670 10.749591 12.580455 7.893381 8.701787 39 H 7.115667 9.692837 9.658205 5.725023 7.416812 40 H 4.911204 7.321486 7.915028 3.567308 5.592896 41 H 6.561676 4.514852 2.593004 2.248524 3.694357 42 H 8.887259 4.508549 2.599744 5.991394 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365393 44 H 4.108789 2.313046 6.128054 3.364909 2.072402 45 H 3.472716 3.844658 6.735638 2.717749 2.046474 46 H 4.221844 4.646620 5.538229 2.604045 5.144140 47 H 3.518540 4.379331 6.626875 3.933248 5.938435 48 H 4.646056 3.475220 4.927549 3.337848 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428493 6.389510 0.000000 9 N 9.081472 11.159229 7.616899 0.000000 10 C 1.321597 1.358164 5.708837 9.847136 0.000000 11 C 2.203400 1.322040 5.621467 11.238771 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268462 4.342345 2.936243 9.932593 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704418 6.833287 3.156347 10.327320 6.707201 16 C 4.710354 6.397644 1.304286 8.879958 5.967913 17 C 5.995944 8.001191 2.305011 7.760187 7.316412 18 C 5.206650 7.320443 1.376170 6.856126 6.510839 19 C 8.151984 10.289249 6.471224 1.163349 9.004553 20 C 5.574091 7.803858 2.454857 5.389472 6.796519 21 C 6.461091 8.718095 3.724411 4.831536 7.647018 22 C 7.173946 9.428392 4.867731 3.509040 8.249356 23 C 7.105574 9.309156 5.075067 2.592284 8.079754 24 C 6.307078 8.456165 4.238822 3.509310 7.275575 25 C 5.490954 7.664795 2.858260 4.832212 6.593718 26 C 3.957325 4.230379 4.394375 11.253224 4.541362 27 C 4.286106 4.257660 5.157089 11.402463 4.592499 28 C 5.350256 4.781233 6.512012 12.711431 5.402544 29 C 6.050902 5.254163 7.185998 13.809730 6.094657 30 C 5.823044 5.227660 6.663083 13.695349 6.055412 31 C 4.846148 4.735508 5.331358 12.482891 5.329161 32 H 2.100622 2.150663 6.334488 9.547303 1.081666 33 H 3.230931 2.150410 6.103757 12.181679 3.146732 34 H 3.242907 4.991473 1.871944 8.084208 4.357454 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859862 8.892870 3.349004 7.722094 8.169684 37 H 6.823233 9.041339 4.066003 5.637483 8.038999 38 H 7.994301 10.234723 5.828125 3.490079 9.040884 39 H 6.579683 8.605882 4.881070 3.490957 7.420437 40 H 5.109472 7.161656 2.511444 5.648274 6.179716 41 H 4.072336 4.328926 4.902363 10.586845 4.387603 42 H 6.988059 5.959710 8.262316 14.807610 6.902106 43 H 6.628154 5.917593 7.425747 14.614084 6.839507 44 H 3.262655 3.967572 4.052658 10.891567 4.125048 45 H 2.527286 4.201077 2.745476 9.134489 3.762565 46 H 5.591098 6.853012 2.959152 9.580239 6.575723 47 H 6.617683 7.836870 3.472866 10.541557 7.684960 48 H 6.028993 6.810040 4.157533 11.270981 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413825 2.953151 2.505734 1.501883 2.481030 17 C 7.162695 4.732634 4.781313 3.914690 4.691844 18 C 6.619403 4.331686 4.226575 3.661960 4.345280 19 C 10.280571 8.883284 8.850662 8.888982 9.228023 20 C 7.320896 5.299318 5.225562 4.916104 5.463688 21 C 8.295187 6.323295 6.462120 6.129655 6.763748 22 C 9.166434 7.399309 7.522811 7.323885 7.871965 23 C 9.169146 7.597749 7.555084 7.514612 7.902890 24 C 8.297710 6.772557 6.532889 6.569572 6.831103 25 C 7.331452 5.582427 5.284253 5.209782 5.523504 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697690 29 C 4.494181 5.048799 4.347016 5.135728 5.138181 30 C 4.200646 4.366723 3.844402 4.425719 4.666267 31 C 3.551999 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157547 6.595790 7.552556 33 H 1.080664 2.847615 3.526457 4.801394 5.821318 34 H 4.364507 2.663454 1.921354 2.472200 3.049019 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081061 5.685934 5.840136 4.953268 5.697659 37 H 8.534710 6.468549 6.753676 6.299222 7.052490 38 H 9.997871 8.253979 8.482732 8.257850 8.857757 39 H 8.554388 7.242186 6.880386 7.045086 7.164575 40 H 6.797950 5.117156 4.578729 4.582196 4.736009 41 H 3.863587 3.802574 2.722950 3.875163 3.838179 42 H 5.318190 6.093945 5.431337 6.189488 6.109518 43 H 4.864069 5.049452 4.694523 5.099557 5.379664 44 H 2.727920 1.090509 2.193504 2.811184 4.225846 45 H 3.309905 1.091116 2.181704 2.753186 4.188165 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532189 4.942878 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715613 10.202078 6.705111 27 C 4.868781 7.214312 6.515927 10.419087 7.308476 28 C 6.129099 8.515566 7.875229 11.751146 8.693061 29 C 6.577130 8.977057 8.523977 12.809308 9.494954 30 C 5.864786 8.201891 7.933825 12.641659 9.044855 31 C 4.514005 6.830160 6.574581 11.406433 7.713092 32 H 6.758567 7.926628 7.031014 8.800466 7.105342 33 H 5.676883 7.564092 7.156318 11.192954 8.008631 34 H 2.412663 4.131637 3.108428 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746882 2.727971 4.584405 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409002 39 H 6.175214 5.882384 4.631249 2.673440 3.409763 40 H 3.766953 4.026878 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236284 9.646881 6.839747 42 H 7.644924 10.048576 9.603942 13.824433 10.567570 43 H 6.510081 8.765702 8.639048 13.542103 9.826072 44 H 3.359332 5.080117 4.953215 9.799764 6.063428 45 H 2.559074 3.872513 3.486172 8.044682 4.415593 46 H 2.756284 4.797770 4.168816 8.517951 5.050225 47 H 2.702937 4.532670 4.420990 9.432996 5.596840 48 H 3.435156 5.726842 5.396893 10.189285 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967998 8.999669 8.949210 7.849421 6.649558 27 C 8.626995 9.520602 9.268621 8.057419 6.989161 28 C 10.013293 10.904906 10.627499 9.395511 8.354348 29 C 10.780211 11.772960 11.622262 10.444058 9.319503 30 C 10.267465 11.363574 11.376869 10.291341 9.073665 31 C 8.911897 10.034656 10.110765 9.076598 7.823984 32 H 7.864991 8.296981 8.020508 7.270364 6.782663 33 H 9.012687 9.970505 10.030222 9.139643 8.090988 34 H 5.029865 5.920575 5.767984 4.661201 3.470825 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940040 4.261533 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174317 8.951594 8.567899 7.305636 6.341101 42 H 11.858778 12.839067 12.658866 11.460851 10.359851 43 H 11.003306 12.152295 12.248398 11.207922 9.956678 44 H 7.009007 8.164333 8.484994 7.726762 6.498026 45 H 5.334356 6.431892 6.740045 6.042469 4.861815 46 H 6.414724 7.393660 7.255682 6.089237 4.861913 47 H 6.811118 7.960440 8.092360 7.110095 5.798275 48 H 7.818086 8.910455 8.888924 7.764456 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412402 6.187806 6.973144 7.047640 33 H 3.029304 3.508532 3.875995 3.858789 3.417015 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101968 36 H 7.271818 8.289980 9.586968 10.019022 9.199555 37 H 8.272378 9.073420 10.446802 11.099641 10.461936 38 H 9.975289 10.539647 11.924939 12.764272 12.310591 39 H 8.075290 8.096891 9.379056 10.520086 10.510198 40 H 5.840314 6.067427 7.410460 8.422171 8.265160 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977534 4.907893 4.960294 4.030881 45 H 3.453173 4.465111 5.683955 6.108612 5.413790 46 H 3.330037 3.685496 4.786095 5.491255 5.257747 47 H 4.009213 4.748959 5.679621 6.002481 5.433569 48 H 2.665094 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363929 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985350 4.936075 0.000000 35 H 2.822181 7.099968 4.713909 3.478381 0.000000 36 H 7.829336 8.731706 8.488294 5.171526 5.219349 37 H 9.082481 8.325389 9.186837 5.558751 6.815433 38 H 10.966882 9.045878 10.806733 6.942838 8.936765 39 H 9.374313 7.323469 9.420887 4.961542 8.060675 40 H 7.073785 6.435387 7.515594 2.703064 5.604242 41 H 3.371247 5.057719 4.093730 3.176215 4.531417 42 H 3.392061 7.730273 4.620843 6.934219 6.071494 43 H 2.137771 7.852099 3.940474 6.552809 4.572807 44 H 2.797309 5.163313 2.684345 3.641832 2.564980 45 H 4.096397 4.613531 3.793066 2.552802 3.055604 46 H 4.260119 7.310129 6.158548 2.615640 3.063795 47 H 4.433353 8.529829 6.745891 3.862468 2.517341 48 H 3.079646 7.765025 5.621509 3.717313 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324844 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757354 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732051 9.991653 7.243291 5.377500 42 H 11.087155 12.184164 13.834862 11.494647 9.442894 43 H 9.714903 11.114574 13.068606 11.478554 9.188255 44 H 5.966031 7.011613 8.965301 8.253377 6.074659 45 H 4.771276 5.428296 7.243954 6.627349 4.575159 46 H 5.814006 6.860874 8.424756 6.308697 3.967784 47 H 5.432693 7.011850 8.900487 7.515388 5.117037 48 H 6.732079 8.111645 9.907446 8.018079 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465562 5.956906 4.509782 0.000000 45 H 4.539675 7.164239 6.067644 1.773169 0.000000 46 H 3.523843 6.455172 6.092780 4.758808 4.400522 47 H 4.916980 6.925730 6.014432 4.911440 4.844898 48 H 3.563075 5.188437 4.586213 4.420226 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676309571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132246704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2580 479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000164 -0.000003053 -0.000001884 2 9 -0.000000437 -0.000001632 -0.000000911 3 9 0.000002164 0.000002631 0.000001254 4 8 0.000000642 0.000000695 0.000000282 5 7 -0.000002156 0.000000816 0.000000767 6 7 -0.000002124 0.000001435 0.000001233 7 7 -0.000002815 0.000002144 0.000001888 8 7 0.000000380 -0.000000837 -0.000000717 9 7 0.000000098 0.000001988 0.000001192 10 6 -0.000002682 0.000002287 0.000002049 11 6 -0.000002402 0.000001072 0.000001212 12 6 -0.000001468 -0.000000511 -0.000000016 13 6 0.000000211 -0.000000053 -0.000000196 14 6 0.000000734 -0.000001365 -0.000000910 15 6 0.000002337 -0.000001064 -0.000001070 16 6 0.000000393 -0.000001646 -0.000001120 17 6 -0.000000484 -0.000002476 -0.000001577 18 6 0.000000032 -0.000001405 -0.000000905 19 6 0.000000023 0.000001441 0.000000813 20 6 0.000000056 -0.000000711 -0.000000361 21 6 -0.000000699 -0.000001031 -0.000000571 22 6 -0.000000442 -0.000000481 -0.000000203 23 6 0.000000017 0.000000718 0.000000478 24 6 0.000000763 0.000001086 0.000000672 25 6 0.000000817 0.000000353 0.000000135 26 6 0.000000425 0.000000211 0.000000078 27 6 0.000001239 0.000001273 0.000000553 28 6 0.000001382 0.000001572 0.000000866 29 6 0.000001139 0.000000888 0.000000299 30 6 0.000000505 -0.000000234 -0.000000256 31 6 0.000000077 -0.000000531 -0.000000258 32 1 -0.000002989 0.000003083 0.000002484 33 1 -0.000002311 0.000000703 0.000000849 34 1 0.000000598 0.000000375 0.000000318 35 1 0.000000321 -0.000001953 -0.000001340 36 1 -0.000000655 -0.000003162 -0.000001856 37 1 -0.000001308 -0.000001847 -0.000000969 38 1 -0.000001232 -0.000000658 -0.000000233 39 1 0.000001337 0.000001913 0.000000982 40 1 0.000001303 0.000000699 0.000000176 41 1 0.000001450 0.000001852 0.000000905 42 1 0.000001357 0.000001148 0.000000495 43 1 0.000000146 -0.000000816 -0.000000551 44 1 -0.000001848 -0.000000963 -0.000000423 45 1 -0.000001725 -0.000000601 -0.000000066 46 1 0.000002690 -0.000000431 -0.000000771 47 1 0.000002707 -0.000001960 -0.000001732 48 1 0.000002598 -0.000000962 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000053 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= -2.05D-11 DEPred=-8.09D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00237 0.00298 0.00346 0.00507 0.00671 Eigenvalues --- 0.00885 0.00986 0.01518 0.01628 0.01659 Eigenvalues --- 0.01815 0.01903 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02292 0.02336 0.02457 Eigenvalues --- 0.02493 0.02629 0.03199 0.03463 0.04681 Eigenvalues --- 0.04842 0.04913 0.05281 0.05530 0.05569 Eigenvalues --- 0.05642 0.06063 0.06390 0.06732 0.07241 Eigenvalues --- 0.07412 0.08485 0.08551 0.09367 0.12775 Eigenvalues --- 0.15230 0.15714 0.15855 0.15931 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16022 Eigenvalues --- 0.16056 0.16113 0.16194 0.17098 0.18606 Eigenvalues --- 0.19303 0.20838 0.21392 0.22015 0.22218 Eigenvalues --- 0.22818 0.22990 0.23452 0.23745 0.23994 Eigenvalues --- 0.24478 0.24750 0.24949 0.24974 0.25096 Eigenvalues --- 0.25237 0.25547 0.25831 0.25969 0.27815 Eigenvalues --- 0.28153 0.29158 0.29877 0.30304 0.30671 Eigenvalues --- 0.31947 0.33726 0.34387 0.34458 0.34592 Eigenvalues --- 0.34603 0.34851 0.34877 0.34981 0.35304 Eigenvalues --- 0.35366 0.35390 0.35425 0.35432 0.35471 Eigenvalues --- 0.35666 0.35919 0.36107 0.36762 0.37063 Eigenvalues --- 0.40930 0.41467 0.42302 0.42502 0.42939 Eigenvalues --- 0.43343 0.44028 0.45384 0.46493 0.46643 Eigenvalues --- 0.46834 0.47059 0.47294 0.47552 0.47805 Eigenvalues --- 0.48308 0.48497 0.49370 0.51639 0.52397 Eigenvalues --- 0.53435 0.54253 0.54950 0.56275 0.59524 Eigenvalues --- 0.64009 0.67449 1.25962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.91233633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37310709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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D84 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.342344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984251 6.706261 2 9 0 -2.014387 10.796714 2.824218 3 9 0 2.463638 9.476478 0.054194 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083063 11.159942 5.095573 6 7 0 2.108602 10.875455 5.924748 7 7 0 2.701053 12.489807 4.454105 8 7 0 -0.529423 7.361499 6.476579 9 7 0 3.815001 4.264350 11.912640 10 6 0 3.051112 11.699784 5.501928 11 6 0 1.454270 12.114828 4.224520 12 6 0 -0.144481 10.404086 5.144576 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387658 8.321987 4.372562 15 6 0 -1.376606 7.099723 3.447345 16 6 0 -1.519675 7.874208 5.800048 17 6 0 -2.201418 7.296702 8.061923 18 6 0 -0.888163 7.035729 7.764610 19 6 0 3.016110 4.736560 11.211092 20 6 0 0.111776 6.450665 8.664173 21 6 0 -0.089844 6.417366 10.052413 22 6 0 0.857286 5.852935 10.892012 23 6 0 2.034551 5.316108 10.349395 24 6 0 2.251875 5.351107 8.964616 25 6 0 1.295168 5.914846 8.134206 26 6 0 0.062802 9.644540 2.768814 27 6 0 1.203590 9.323566 2.033322 28 6 0 1.350486 9.800576 0.738709 29 6 0 0.394067 10.599763 0.128401 30 6 0 -0.749452 10.926330 0.851614 31 6 0 -0.894096 10.448234 2.145015 32 1 0 4.024320 11.735889 5.972633 33 1 0 0.793112 12.501567 3.462197 34 1 0 0.850102 7.942041 5.352280 35 1 0 -2.242516 8.956697 4.125364 36 1 0 -2.739547 7.104386 8.979591 37 1 0 -0.985669 6.851934 10.484635 38 1 0 0.697508 5.832514 11.965097 39 1 0 3.163851 4.934724 8.549104 40 1 0 1.454584 5.937091 7.061520 41 1 0 1.972571 8.706205 2.480962 42 1 0 0.543262 10.955758 -0.885249 43 1 0 -1.529949 11.547875 0.425554 44 1 0 -0.974897 11.057107 4.874054 45 1 0 -0.276504 10.078919 6.177712 46 1 0 -0.498330 6.482900 3.651045 47 1 0 -2.273691 6.494699 3.601345 48 1 0 -1.346456 7.412719 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241502 4.796020 0.000000 5 N 5.414204 3.858132 5.491406 2.827824 0.000000 6 N 5.917869 5.159315 6.045378 3.047656 1.349146 7 N 7.604104 5.268631 5.338140 4.416496 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351490 9 N 9.344854 12.619547 13.023640 8.918790 10.073980 10 C 7.198369 5.800426 5.913207 3.990473 2.080810 11 C 6.559017 3.966087 5.036997 3.753280 1.344743 12 C 4.052467 3.005789 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744807 3.802999 5.648886 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250480 17 C 1.714943 6.302270 9.520393 4.940306 5.874663 18 C 2.541743 6.310377 8.754561 4.026055 5.293262 19 C 8.184122 11.505260 12.134596 7.885955 9.077228 20 C 3.979970 7.583784 9.424359 4.683584 5.987954 21 C 4.700469 8.667720 10.763031 5.996161 6.959742 22 C 6.075080 9.888213 11.539876 6.874577 7.862189 23 C 6.759610 10.151809 11.112333 6.676526 7.915704 24 C 6.290313 9.249871 9.821362 5.529446 7.076594 25 C 4.973014 7.936105 8.907139 4.400269 6.065419 26 C 5.254803 2.375982 3.627868 2.357661 2.958240 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571832 29 C 7.848438 3.620342 2.355929 4.946534 5.045921 30 C 6.926560 2.346919 3.614125 4.796943 4.628593 31 C 5.593913 1.355657 4.073110 3.684525 3.622358 32 H 7.993133 6.874631 6.524460 4.708025 3.122810 33 H 6.729287 3.345981 4.853484 4.245967 2.133529 34 H 4.077170 4.769230 5.746974 0.978843 3.236519 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793047 37 H 4.426903 8.677646 11.295134 6.499863 7.202817 38 H 6.776671 10.749573 12.580433 7.893361 8.701753 39 H 7.115664 9.692853 9.658225 5.725043 7.416865 40 H 4.911199 7.321504 7.915053 3.567340 5.592956 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887258 4.508549 2.599744 5.991394 6.008603 43 H 7.368473 2.559788 4.514126 5.766984 5.365390 44 H 4.108779 2.313043 6.128048 3.364909 2.072401 45 H 3.472703 3.844657 6.735635 2.717752 2.046475 46 H 4.221849 4.646619 5.538240 2.604044 5.144141 47 H 3.518552 4.379326 6.626882 3.933248 5.938435 48 H 4.646063 3.475218 4.927555 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428497 6.389517 0.000000 9 N 9.081484 11.159246 7.616897 0.000000 10 C 1.321597 1.358164 5.708844 9.847154 0.000000 11 C 2.203400 1.322040 5.621472 11.238783 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466749 13 C 3.268459 4.342349 2.936242 9.932592 4.233658 14 C 4.599274 5.839087 2.466980 10.019224 5.691016 15 C 5.704416 6.833292 3.156343 10.327311 6.707202 16 C 4.710354 6.397645 1.304286 8.879956 5.967914 17 C 5.995937 8.001181 2.305011 7.760185 7.316404 18 C 5.206649 7.320443 1.376170 6.856125 6.510839 19 C 8.151995 10.289264 6.471222 1.163349 9.004569 20 C 5.574095 7.803862 2.454857 5.389471 6.796524 21 C 6.461064 8.718068 3.724407 4.831536 7.646991 22 C 7.173926 9.428372 4.867728 3.509040 8.249335 23 C 7.105584 9.309168 5.075066 2.592284 8.079768 24 C 6.307119 8.456211 4.238823 3.509309 7.275623 25 C 5.490995 7.664839 2.858262 4.832211 6.593765 26 C 3.957319 4.230381 4.394374 11.253221 4.541358 27 C 4.286095 4.257661 5.157090 11.402459 4.592491 28 C 5.350244 4.781230 6.512012 12.711427 5.402534 29 C 6.050891 5.254158 7.185997 13.809727 6.094648 30 C 5.823036 5.227656 6.663082 13.695346 6.055405 31 C 4.846143 4.735506 5.331357 12.482889 5.329156 32 H 2.100622 2.150663 6.334496 9.547324 1.081666 33 H 3.230931 2.150410 6.103761 12.181689 3.146733 34 H 3.242909 4.991484 1.871942 8.084205 4.357461 35 H 5.084452 6.085213 3.317764 10.924894 6.118983 36 H 6.859853 8.892858 3.349004 7.722091 8.169673 37 H 6.823181 9.041284 4.065996 5.637484 8.038944 38 H 7.994264 10.234683 5.828120 3.490079 9.040844 39 H 6.579747 8.605955 4.881072 3.490956 7.420513 40 H 5.109543 7.161731 2.511449 5.648274 6.179794 41 H 4.072323 4.328929 4.902364 10.586840 4.387596 42 H 6.988047 5.959704 8.262316 14.807606 6.902095 43 H 6.628148 5.917588 7.425746 14.614082 6.839501 44 H 3.262656 3.967568 4.052660 10.891573 4.125047 45 H 2.527290 4.201077 2.745480 9.134497 3.762568 46 H 5.591097 6.853021 2.959146 9.580227 6.575727 47 H 6.617682 7.836874 3.472864 10.541549 7.684962 48 H 6.028988 6.810043 4.157530 11.270970 6.880170 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413824 2.953149 2.505733 1.501883 2.481030 17 C 7.162684 4.732625 4.781309 3.914690 4.691849 18 C 6.619401 4.331682 4.226572 3.661959 4.345279 19 C 10.280582 8.883288 8.850660 8.888979 9.228015 20 C 7.320898 5.299318 5.225560 4.916103 5.463685 21 C 8.295161 6.323274 6.462105 6.129650 6.763749 22 C 9.166414 7.399293 7.522799 7.323880 7.871964 23 C 9.169155 7.597752 7.555083 7.514609 7.902884 24 C 8.297747 6.772579 6.532900 6.569573 6.831092 25 C 7.331489 5.582450 5.284265 5.209783 5.523493 26 C 3.187097 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185381 4.691568 3.804257 4.784197 4.697695 29 C 4.494180 5.048796 4.347016 5.135729 5.138186 30 C 4.200644 4.366721 3.844401 4.425719 4.666269 31 C 3.551999 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157547 6.595791 7.552557 33 H 1.080664 2.847614 3.526464 4.801397 5.821324 34 H 4.364517 2.663457 1.921355 2.472201 3.049017 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081047 5.685924 5.840132 4.953269 5.697665 37 H 8.534658 6.468509 6.753651 6.299213 7.052494 38 H 9.997834 8.253952 8.482714 8.257844 8.857758 39 H 8.554448 7.242223 6.880406 7.045089 7.164560 40 H 6.798015 5.117199 4.578756 4.582200 4.735991 41 H 3.863592 3.802572 2.722950 3.875166 3.838186 42 H 5.318188 6.093941 5.431337 6.189489 6.109523 43 H 4.864067 5.049450 4.694523 5.099556 5.379665 44 H 2.727915 1.090509 2.193503 2.811183 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210885 2.772384 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715610 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809305 9.494952 30 C 5.864784 8.201887 7.933822 12.641657 9.044853 31 C 4.514003 6.830156 6.574577 11.406431 7.713089 32 H 6.758569 7.926621 7.031015 8.800486 7.105349 33 H 5.676882 7.564080 7.156314 11.192963 8.008632 34 H 2.412663 4.131634 3.108424 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882379 4.631249 2.673439 3.409762 40 H 3.766955 4.026871 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603940 13.824430 10.567568 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359330 5.080109 4.953213 9.799770 6.063429 45 H 2.559073 3.872502 3.486169 8.044689 4.415594 46 H 2.756284 4.797773 4.168814 8.517940 5.050220 47 H 2.702939 4.532680 4.420993 9.432990 5.596840 48 H 3.435156 5.726847 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418741 2.793040 2.410858 1.386604 0.000000 26 C 7.967984 8.999656 8.949208 7.849431 6.649569 27 C 8.626981 9.520588 9.268618 8.057429 6.989173 28 C 10.013278 10.904892 10.627496 9.395521 8.354359 29 C 10.780197 11.772947 11.622260 10.444067 9.319514 30 C 10.267451 11.363562 11.376867 10.291350 9.073675 31 C 8.911883 10.034643 10.110763 9.076607 7.823994 32 H 7.864964 8.296960 8.020525 7.270417 6.782714 33 H 9.012662 9.970486 10.030229 9.139677 8.091021 34 H 5.029850 5.920562 5.767981 4.661210 3.470838 35 H 6.797950 8.064096 8.383660 7.524506 6.151332 36 H 2.940046 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567896 7.305646 6.341114 42 H 11.858764 12.839054 12.658863 11.460860 10.359861 43 H 11.003293 12.152283 12.248396 11.207931 9.956687 44 H 7.008989 8.164320 8.484999 7.726784 6.498048 45 H 5.334335 6.431877 6.740050 6.042494 4.861843 46 H 6.414723 7.393656 7.255672 6.089222 4.861898 47 H 6.811127 7.960446 8.092355 7.110079 5.798259 48 H 7.818085 8.910452 8.888916 7.764445 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507433 5.412393 6.187793 6.973132 7.047632 33 H 3.029313 3.508542 3.876003 3.858794 3.417019 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272353 9.073396 10.446778 11.099616 10.461911 38 H 9.975270 10.539626 11.924918 12.764252 12.310571 39 H 8.075309 8.096911 9.379076 10.520105 10.510216 40 H 5.840339 6.067453 7.410485 8.422194 8.265181 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907887 4.960288 4.030875 45 H 3.453172 4.465110 5.683952 6.108609 5.413788 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748964 5.679626 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363924 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985357 4.936086 0.000000 35 H 2.822180 7.099968 4.713908 3.478382 0.000000 36 H 7.829332 8.731697 8.488279 5.171522 5.219351 37 H 9.082456 8.325333 9.186787 5.558728 6.815425 38 H 10.966863 9.045836 10.806698 6.942819 8.936760 39 H 9.374331 7.323555 9.420942 4.961559 8.060679 40 H 7.073806 6.435471 7.515652 2.703096 5.604247 41 H 3.371247 5.057709 4.093742 3.176217 4.531420 42 H 3.392062 7.730260 4.620848 6.934220 6.071494 43 H 2.137772 7.852092 3.940475 6.552809 4.572805 44 H 2.797304 5.163313 2.684336 3.641834 2.564979 45 H 4.096395 4.613534 3.793063 2.552807 3.055604 46 H 4.260121 7.310132 6.158558 2.615638 3.063795 47 H 4.433352 8.529831 6.745895 3.862467 2.517341 48 H 3.079646 7.765023 5.621516 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324861 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732027 9.991632 7.243312 5.377529 42 H 11.087154 12.184140 13.834841 11.494666 9.442916 43 H 9.714900 11.114549 13.068587 11.478571 9.188274 44 H 5.966023 7.011577 8.965278 8.253411 6.074698 45 H 4.771263 5.428253 7.243927 6.627388 4.575207 46 H 5.814010 6.860877 8.424755 6.308676 3.967760 47 H 5.432704 7.011868 8.900498 7.515365 5.117008 48 H 6.732085 8.111646 9.907444 8.018065 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509777 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455179 6.092783 4.758807 4.400523 47 H 4.916987 6.925734 6.014431 4.911438 4.844899 48 H 3.563079 5.188442 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678346992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134283962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1327 706. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000299 -0.000002985 -0.000001827 2 9 -0.000000500 -0.000001569 -0.000000967 3 9 0.000002188 0.000002607 0.000001259 4 8 0.000000682 0.000000785 0.000000354 5 7 -0.000002036 0.000000769 0.000000857 6 7 -0.000002235 0.000001455 0.000001404 7 7 -0.000002760 0.000002186 0.000001873 8 7 0.000000345 -0.000000856 -0.000000681 9 7 0.000000120 0.000001964 0.000001234 10 6 -0.000002751 0.000002257 0.000001914 11 6 -0.000002462 0.000001047 0.000001128 12 6 -0.000001368 -0.000000354 -0.000000012 13 6 -0.000000032 -0.000000173 -0.000000139 14 6 0.000000826 -0.000001218 -0.000000993 15 6 0.000002245 -0.000001137 -0.000001134 16 6 0.000000485 -0.000001752 -0.000001072 17 6 -0.000000322 -0.000002561 -0.000001610 18 6 0.000000073 -0.000001423 -0.000000802 19 6 0.000000179 0.000001369 0.000000927 20 6 0.000000010 -0.000000640 -0.000000507 21 6 -0.000000721 -0.000001080 -0.000000602 22 6 -0.000000770 -0.000000345 -0.000000102 23 6 0.000000126 0.000000664 0.000000434 24 6 0.000000797 0.000001105 0.000000491 25 6 0.000000717 0.000000473 0.000000115 26 6 0.000000563 0.000000120 0.000000013 27 6 0.000001185 0.000001231 0.000000609 28 6 0.000001328 0.000001640 0.000000789 29 6 0.000001183 0.000000843 0.000000328 30 6 0.000000446 -0.000000223 -0.000000167 31 6 0.000000115 -0.000000506 -0.000000434 32 1 -0.000002997 0.000003047 0.000002487 33 1 -0.000002281 0.000000732 0.000000859 34 1 0.000000547 0.000000447 0.000000175 35 1 0.000000366 -0.000001985 -0.000001317 36 1 -0.000000725 -0.000003126 -0.000001885 37 1 -0.000001282 -0.000001923 -0.000000955 38 1 -0.000001237 -0.000000698 -0.000000195 39 1 0.000001395 0.000001935 0.000000979 40 1 0.000001348 0.000000699 0.000000241 41 1 0.000001456 0.000001840 0.000000917 42 1 0.000001360 0.000001145 0.000000492 43 1 0.000000152 -0.000000812 -0.000000542 44 1 -0.000001840 -0.000001037 -0.000000272 45 1 -0.000001681 -0.000000630 -0.000000111 46 1 0.000002731 -0.000000434 -0.000000755 47 1 0.000002736 -0.000001930 -0.000001720 48 1 0.000002597 -0.000000963 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= -3.46D-11 DEPred=-1.34D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00235 0.00287 0.00326 0.00457 0.00745 Eigenvalues --- 0.00883 0.00979 0.01522 0.01621 0.01658 Eigenvalues --- 0.01815 0.01904 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02292 0.02336 0.02457 Eigenvalues --- 0.02494 0.02620 0.03196 0.03461 0.04679 Eigenvalues --- 0.04842 0.04896 0.05284 0.05539 0.05572 Eigenvalues --- 0.05641 0.06063 0.06364 0.06753 0.07318 Eigenvalues --- 0.07408 0.08461 0.08568 0.09377 0.12796 Eigenvalues --- 0.15395 0.15708 0.15864 0.15944 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16021 Eigenvalues --- 0.16062 0.16105 0.16208 0.17267 0.18610 Eigenvalues --- 0.19304 0.20775 0.21451 0.22017 0.22179 Eigenvalues --- 0.22726 0.22993 0.23469 0.23752 0.24019 Eigenvalues --- 0.24485 0.24749 0.24946 0.24970 0.25097 Eigenvalues --- 0.25221 0.25496 0.25836 0.25990 0.27995 Eigenvalues --- 0.28194 0.29183 0.29896 0.30290 0.30696 Eigenvalues --- 0.31899 0.33716 0.34390 0.34459 0.34579 Eigenvalues --- 0.34609 0.34853 0.34891 0.34994 0.35303 Eigenvalues --- 0.35366 0.35390 0.35418 0.35432 0.35473 Eigenvalues --- 0.35666 0.35919 0.36109 0.36770 0.37062 Eigenvalues --- 0.41101 0.41526 0.42299 0.42517 0.43008 Eigenvalues --- 0.43316 0.44100 0.45386 0.46409 0.46661 Eigenvalues --- 0.46792 0.46983 0.47318 0.47574 0.47802 Eigenvalues --- 0.48285 0.48526 0.49324 0.51512 0.52389 Eigenvalues --- 0.53461 0.54257 0.54905 0.56271 0.59531 Eigenvalues --- 0.63998 0.67493 1.25971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.17316938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35123499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58913 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-7.196977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796723 2.824220 3 9 0 2.463628 9.476465 0.054187 4 8 0 1.049204 8.394199 4.507265 5 7 0 1.083070 11.159939 5.095574 6 7 0 2.108604 10.875452 5.924756 7 7 0 2.701071 12.489789 4.454103 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815006 4.264363 11.912644 10 6 0 3.051120 11.699771 5.501933 11 6 0 1.454286 12.114816 4.224516 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376613 7.099728 3.447345 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201420 7.296696 8.061921 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016114 4.736571 11.211095 20 6 0 0.111775 6.450666 8.664173 21 6 0 -0.089859 6.417339 10.052411 22 6 0 0.857272 5.852911 10.892010 23 6 0 2.034554 5.316115 10.349397 24 6 0 2.251892 5.351142 8.964621 25 6 0 1.295183 5.914878 8.134210 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323561 2.033318 28 6 0 1.350478 9.800569 0.738705 29 6 0 0.394061 10.599759 0.128397 30 6 0 -0.749455 10.926332 0.851613 31 6 0 -0.894098 10.448238 2.145015 32 1 0 4.024327 11.735873 5.972642 33 1 0 0.793133 12.501554 3.462187 34 1 0 0.850100 7.942044 5.352278 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104378 8.979588 37 1 0 -0.985696 6.851881 10.484631 38 1 0 0.697483 5.832468 11.965093 39 1 0 3.163880 4.934783 8.549111 40 1 0 1.454610 5.937143 7.061527 41 1 0 1.972563 8.706198 2.480957 42 1 0 0.543255 10.955752 -0.885253 43 1 0 -1.529950 11.547879 0.425554 44 1 0 -0.974892 11.057113 4.874057 45 1 0 -0.276501 10.078920 6.177711 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414211 3.858135 5.491412 2.827821 0.000000 6 N 5.917872 5.159318 6.045394 3.047658 1.349146 7 N 7.604111 5.268636 5.338142 4.416485 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351486 9 N 9.344855 12.619548 13.023641 8.918792 10.073971 10 C 7.198373 5.800431 5.913220 3.990468 2.080810 11 C 6.559027 3.966091 5.036994 3.753269 1.344743 12 C 4.052475 3.005790 5.794373 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900306 2.441653 3.831605 15 C 3.744802 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200165 7.172787 2.922469 4.250480 17 C 1.714943 6.302276 9.520392 4.940309 5.874669 18 C 2.541743 6.310382 8.754561 4.026057 5.293263 19 C 8.184123 11.505262 12.134596 7.885957 9.077220 20 C 3.979970 7.583787 9.424358 4.683586 5.987951 21 C 4.700469 8.667731 10.763040 5.996173 6.959760 22 C 6.075079 9.888223 11.539885 6.874588 7.862201 23 C 6.759611 10.151811 11.112334 6.676528 7.915697 24 C 6.290315 9.249865 9.821352 5.529437 7.076566 25 C 4.973016 7.936099 8.907128 4.400258 6.065391 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033694 4.571838 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628599 31 C 5.593917 1.355657 4.073110 3.684525 3.622363 32 H 7.993135 6.874636 6.524478 4.708022 3.122810 33 H 6.729299 3.345985 4.853471 4.245954 2.133530 34 H 4.077172 4.769230 5.746972 0.978843 3.236514 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214419 10.600126 6.001665 6.793054 37 H 4.426902 8.677666 11.295151 6.499882 7.202853 38 H 6.776670 10.749588 12.580448 7.893375 8.701777 39 H 7.115666 9.692841 9.658207 5.725027 7.416822 40 H 4.911203 7.321491 7.915032 3.567315 5.592908 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887260 4.508549 2.599744 5.991393 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365395 44 H 4.108788 2.313046 6.128052 3.364909 2.072402 45 H 3.472711 3.844658 6.735637 2.717750 2.046474 46 H 4.221845 4.646619 5.538231 2.604045 5.144140 47 H 3.518543 4.379329 6.626877 3.933248 5.938435 48 H 4.646058 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389509 0.000000 9 N 9.081471 11.159226 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847133 0.000000 11 C 2.203400 1.322040 5.621466 11.238769 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268462 4.342345 2.936243 9.932593 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704418 6.833288 3.156346 10.327318 6.707201 16 C 4.710352 6.397643 1.304286 8.879957 5.967911 17 C 5.995938 8.001186 2.305011 7.760187 7.316406 18 C 5.206645 7.320440 1.376170 6.856126 6.510834 19 C 8.151983 10.289246 6.471224 1.163349 9.004550 20 C 5.574088 7.803854 2.454857 5.389471 6.796515 21 C 6.461079 8.718084 3.724410 4.831536 7.647006 22 C 7.173937 9.428382 4.867730 3.509040 8.249344 23 C 7.105572 9.309153 5.075067 2.592284 8.079751 24 C 6.307084 8.456170 4.238822 3.509310 7.275580 25 C 5.490960 7.664800 2.858260 4.832212 6.593724 26 C 3.957327 4.230380 4.394375 11.253223 4.541363 27 C 4.286107 4.257660 5.157089 11.402460 4.592500 28 C 5.350258 4.781233 6.512011 12.711428 5.402545 29 C 6.050904 5.254164 7.185997 13.809728 6.094660 30 C 5.823046 5.227663 6.663083 13.695348 6.055415 31 C 4.846150 4.735510 5.331358 12.482890 5.329163 32 H 2.100622 2.150663 6.334486 9.547299 1.081666 33 H 3.230931 2.150410 6.103757 12.181677 3.146732 34 H 3.242907 4.991472 1.871943 8.084207 4.357454 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859855 8.892865 3.349004 7.722094 8.169676 37 H 6.823216 9.041323 4.066002 5.637483 8.038980 38 H 7.994287 10.234708 5.828124 3.490079 9.040868 39 H 6.579695 8.605893 4.881070 3.490957 7.420449 40 H 5.109487 7.161668 2.511445 5.648274 6.179730 41 H 4.072336 4.328925 4.902362 10.586842 4.387603 42 H 6.988060 5.959712 8.262316 14.807607 6.902108 43 H 6.628157 5.917596 7.425747 14.614083 6.839511 44 H 3.262655 3.967572 4.052660 10.891569 4.125047 45 H 2.527286 4.201077 2.745477 9.134492 3.762565 46 H 5.591099 6.853012 2.959150 9.580236 6.575724 47 H 6.617683 7.836871 3.472865 10.541555 7.684961 48 H 6.028994 6.810041 4.157533 11.270978 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619401 4.331686 4.226575 3.661960 4.345280 19 C 10.280569 8.883285 8.850661 8.888981 9.228021 20 C 7.320894 5.299319 5.225562 4.916104 5.463687 21 C 8.295179 6.323291 6.462116 6.129654 6.763748 22 C 9.166426 7.399306 7.522808 7.323884 7.871965 23 C 9.169145 7.597750 7.555084 7.514611 7.902889 24 C 8.297714 6.772562 6.532891 6.569572 6.831100 25 C 7.331457 5.582432 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557429 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691571 3.804257 4.784195 4.697691 29 C 4.494181 5.048798 4.347016 5.135728 5.138183 30 C 4.200648 4.366723 3.844402 4.425719 4.666267 31 C 3.552001 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526457 4.801395 5.821318 34 H 4.364507 2.663455 1.921354 2.472200 3.049019 35 H 4.863112 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685932 5.840135 4.953269 5.697660 37 H 8.534696 6.468540 6.753671 6.299220 7.052491 38 H 9.997859 8.253973 8.482728 8.257849 8.857757 39 H 8.554397 7.242195 6.880390 7.045087 7.164571 40 H 6.797961 5.117166 4.578735 4.582197 4.736005 41 H 3.863585 3.802573 2.722949 3.875164 3.838181 42 H 5.318190 6.093944 5.431337 6.189489 6.109519 43 H 4.864072 5.049452 4.694523 5.099557 5.379664 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406433 7.713092 32 H 6.758565 7.926620 7.031009 8.800462 7.105337 33 H 5.676883 7.564090 7.156316 11.192953 8.008630 34 H 2.412662 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510081 8.765702 8.639048 13.542102 9.826072 44 H 3.359333 5.080116 4.953216 9.799767 6.063429 45 H 2.559073 3.872509 3.486172 8.044685 4.415594 46 H 2.756284 4.797771 4.168816 8.517949 5.050224 47 H 2.702938 4.532673 4.420991 9.432995 5.596840 48 H 3.435156 5.726844 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949209 7.849423 6.649560 27 C 8.626991 9.520597 9.268619 8.057420 6.989163 28 C 10.013288 10.904901 10.627497 9.395512 8.354349 29 C 10.780207 11.772956 11.622261 10.444059 9.319505 30 C 10.267462 11.363571 11.376869 10.291342 9.073667 31 C 8.911895 10.034653 10.110765 9.076600 7.823986 32 H 7.864976 8.296968 8.020504 7.270369 6.782669 33 H 9.012681 9.970499 10.030220 9.139647 8.090993 34 H 5.029861 5.920571 5.767983 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174312 8.951589 8.567896 7.305636 6.341102 42 H 11.858775 12.839063 12.658864 11.460852 10.359852 43 H 11.003304 12.152293 12.248397 11.207924 9.956680 44 H 7.009004 8.164332 8.484996 7.726769 6.498032 45 H 5.334352 6.431890 6.740047 6.042476 4.861823 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811120 7.960442 8.092359 7.110091 5.798271 48 H 7.818086 8.910455 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412404 6.187808 6.973147 7.047644 33 H 3.029304 3.508529 3.875991 3.858787 3.417016 34 H 3.192590 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048070 5.009114 5.062308 4.101968 36 H 7.271817 8.289979 9.586968 10.019022 9.199555 37 H 8.272372 9.073414 10.446796 11.099635 10.461931 38 H 9.975284 10.539641 11.924933 12.764267 12.310586 39 H 8.075294 8.096894 9.379059 10.520089 10.510201 40 H 5.840319 6.067431 7.410464 8.422175 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960292 4.030879 45 H 3.453172 4.465111 5.683954 6.108611 5.413790 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363932 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829335 8.731697 8.488292 5.171524 5.219349 37 H 9.082476 8.325368 9.186826 5.558745 6.815431 38 H 10.966878 9.045859 10.806724 6.942833 8.936764 39 H 9.374317 7.323482 9.420895 4.961545 8.060675 40 H 7.073789 6.435402 7.515604 2.703071 5.604243 41 H 3.371247 5.057720 4.093726 3.176215 4.531418 42 H 3.392061 7.730276 4.620842 6.934219 6.071495 43 H 2.137771 7.852103 3.940476 6.552809 4.572807 44 H 2.797307 5.163312 2.684344 3.641833 2.564981 45 H 4.096396 4.613531 3.793066 2.552804 3.055602 46 H 4.260119 7.310130 6.158547 2.615640 3.063795 47 H 4.433353 8.529829 6.745891 3.862468 2.517341 48 H 3.079645 7.765026 5.621509 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732044 9.991646 7.243293 5.377505 42 H 11.087155 12.184159 13.834856 11.494650 9.442898 43 H 9.714903 11.114569 13.068602 11.478557 9.188259 44 H 5.966031 7.011607 8.965297 8.253386 6.074669 45 H 4.771272 5.428286 7.243948 6.627359 4.575171 46 H 5.814007 6.860875 8.424756 6.308692 3.967778 47 H 5.432696 7.011855 8.900489 7.515382 5.117030 48 H 6.732081 8.111645 9.907446 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956904 4.509781 0.000000 45 H 4.539675 7.164238 6.067644 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916982 6.925732 6.014432 4.911440 4.844898 48 H 3.563077 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677353288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133290390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000112 -0.000003059 -0.000001881 2 9 -0.000000420 -0.000001636 -0.000000912 3 9 0.000002158 0.000002628 0.000001263 4 8 0.000000656 0.000000714 0.000000309 5 7 -0.000002216 0.000000889 0.000000677 6 7 -0.000002032 0.000001326 0.000001381 7 7 -0.000002951 0.000002091 0.000001904 8 7 0.000000446 -0.000000874 -0.000000708 9 7 0.000000073 0.000001999 0.000001176 10 6 -0.000002679 0.000002360 0.000001961 11 6 -0.000002263 0.000001156 0.000001157 12 6 -0.000001523 -0.000000503 -0.000000031 13 6 0.000000223 -0.000000109 -0.000000171 14 6 0.000000738 -0.000001346 -0.000000905 15 6 0.000002319 -0.000001081 -0.000001089 16 6 0.000000249 -0.000001571 -0.000001182 17 6 -0.000000429 -0.000002492 -0.000001625 18 6 -0.000000035 -0.000001429 -0.000000735 19 6 0.000000246 0.000001314 0.000000996 20 6 0.000000036 -0.000000686 -0.000000390 21 6 -0.000000685 -0.000001038 -0.000000585 22 6 -0.000000596 -0.000000408 -0.000000147 23 6 -0.000000088 0.000000777 0.000000410 24 6 0.000000790 0.000001087 0.000000517 25 6 0.000000790 0.000000367 0.000000131 26 6 0.000000442 0.000000218 0.000000034 27 6 0.000001248 0.000001267 0.000000538 28 6 0.000001388 0.000001577 0.000000854 29 6 0.000001152 0.000000877 0.000000298 30 6 0.000000502 -0.000000224 -0.000000254 31 6 0.000000038 -0.000000524 -0.000000256 32 1 -0.000003012 0.000003061 0.000002482 33 1 -0.000002284 0.000000678 0.000000898 34 1 0.000000585 0.000000389 0.000000290 35 1 0.000000335 -0.000001960 -0.000001341 36 1 -0.000000650 -0.000003160 -0.000001871 37 1 -0.000001301 -0.000001862 -0.000000969 38 1 -0.000001220 -0.000000675 -0.000000223 39 1 0.000001371 0.000001908 0.000000990 40 1 0.000001319 0.000000702 0.000000175 41 1 0.000001441 0.000001854 0.000000905 42 1 0.000001358 0.000001148 0.000000494 43 1 0.000000142 -0.000000812 -0.000000547 44 1 -0.000001853 -0.000000990 -0.000000393 45 1 -0.000001718 -0.000000608 -0.000000042 46 1 0.000002705 -0.000000435 -0.000000769 47 1 0.000002720 -0.000001946 -0.000001729 48 1 0.000002599 -0.000000959 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000043 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= 2.82D-11 DEPred=-7.20D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00241 0.00298 0.00347 0.00503 0.00669 Eigenvalues --- 0.00889 0.00980 0.01521 0.01627 0.01660 Eigenvalues --- 0.01815 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02337 0.02457 Eigenvalues --- 0.02493 0.02628 0.03198 0.03475 0.04679 Eigenvalues --- 0.04839 0.04906 0.05283 0.05530 0.05569 Eigenvalues --- 0.05641 0.06064 0.06414 0.06742 0.07251 Eigenvalues --- 0.07410 0.08454 0.08570 0.09367 0.12777 Eigenvalues --- 0.15299 0.15693 0.15860 0.15932 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16021 Eigenvalues --- 0.16058 0.16110 0.16195 0.17164 0.18609 Eigenvalues --- 0.19295 0.20844 0.21404 0.22014 0.22214 Eigenvalues --- 0.22813 0.22989 0.23456 0.23749 0.23998 Eigenvalues --- 0.24483 0.24753 0.24941 0.24971 0.25096 Eigenvalues --- 0.25252 0.25507 0.25832 0.25972 0.27839 Eigenvalues --- 0.28217 0.29158 0.29901 0.30285 0.30685 Eigenvalues --- 0.31923 0.33710 0.34386 0.34461 0.34586 Eigenvalues --- 0.34611 0.34852 0.34904 0.34985 0.35303 Eigenvalues --- 0.35366 0.35391 0.35424 0.35432 0.35474 Eigenvalues --- 0.35666 0.35919 0.36104 0.36750 0.37057 Eigenvalues --- 0.41142 0.41485 0.42307 0.42507 0.42955 Eigenvalues --- 0.43334 0.44079 0.45387 0.46405 0.46630 Eigenvalues --- 0.46834 0.46999 0.47301 0.47561 0.47807 Eigenvalues --- 0.48277 0.48536 0.49330 0.51524 0.52459 Eigenvalues --- 0.53443 0.54277 0.55036 0.56262 0.59509 Eigenvalues --- 0.63855 0.67461 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.94628224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40908036D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.148745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984253 6.706262 2 9 0 -2.014386 10.796715 2.824219 3 9 0 2.463639 9.476477 0.054195 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083063 11.159944 5.095572 6 7 0 2.108604 10.875457 5.924744 7 7 0 2.701050 12.489810 4.454101 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815000 4.264347 11.912641 10 6 0 3.051112 11.699786 5.501922 11 6 0 1.454266 12.114830 4.224519 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387657 8.321987 4.372562 15 6 0 -1.376605 7.099723 3.447346 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201417 7.296703 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736558 11.211093 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089845 6.417363 10.052414 22 6 0 0.857284 5.852932 10.892012 23 6 0 2.034550 5.316107 10.349396 24 6 0 2.251875 5.351107 8.964617 25 6 0 1.295168 5.914846 8.134206 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203591 9.323565 2.033322 28 6 0 1.350486 9.800576 0.738710 29 6 0 0.394068 10.599763 0.128401 30 6 0 -0.749451 10.926330 0.851615 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024322 11.735892 5.972624 33 1 0 0.793106 12.501569 3.462197 34 1 0 0.850102 7.942041 5.352280 35 1 0 -2.242516 8.956698 4.125364 36 1 0 -2.739547 7.104388 8.979592 37 1 0 -0.985671 6.851930 10.484635 38 1 0 0.697506 5.832510 11.965097 39 1 0 3.163851 4.934725 8.549105 40 1 0 1.454584 5.937092 7.061521 41 1 0 1.972572 8.706205 2.480962 42 1 0 0.543263 10.955758 -0.885248 43 1 0 -1.529948 11.547875 0.425555 44 1 0 -0.974898 11.057106 4.874056 45 1 0 -0.276502 10.078918 6.177712 46 1 0 -0.498329 6.482900 3.651046 47 1 0 -2.273690 6.494699 3.601346 48 1 0 -1.346456 7.412719 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414204 3.858131 5.491405 2.827825 0.000000 6 N 5.917871 5.159313 6.045374 3.047656 1.349146 7 N 7.604104 5.268627 5.338138 4.416498 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351492 9 N 9.344855 12.619547 13.023641 8.918790 10.073984 10 C 7.198371 5.800423 5.913202 3.990473 2.080810 11 C 6.559016 3.966084 5.036997 3.753282 1.344743 12 C 4.052466 3.005789 5.794371 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744808 3.802999 5.648886 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520393 4.940307 5.874664 18 C 2.541743 6.310377 8.754562 4.026055 5.293264 19 C 8.184122 11.505261 12.134596 7.885956 9.077232 20 C 3.979970 7.583784 9.424359 4.683584 5.987957 21 C 4.700470 8.667720 10.763032 5.996162 6.959746 22 C 6.075080 9.888214 11.539877 6.874578 7.862193 23 C 6.759610 10.151809 11.112334 6.676526 7.915707 24 C 6.290313 9.249871 9.821362 5.529446 7.076596 25 C 4.973014 7.936104 8.907139 4.400268 6.065421 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926559 2.346919 3.614125 4.796943 4.628591 31 C 5.593912 1.355657 4.073110 3.684525 3.622357 32 H 7.993136 6.874628 6.524454 4.708025 3.122810 33 H 6.729284 3.345977 4.853488 4.245970 2.133529 34 H 4.077170 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265101 6.244396 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793048 37 H 4.426903 8.677647 11.295135 6.499864 7.202822 38 H 6.776672 10.749574 12.580435 7.893362 8.701758 39 H 7.115664 9.692852 9.658225 5.725043 7.416867 40 H 4.911199 7.321503 7.915053 3.567339 5.592956 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887258 4.508549 2.599744 5.991394 6.008601 43 H 7.368472 2.559788 4.514127 5.766984 5.365387 44 H 4.108775 2.313044 6.128049 3.364909 2.072401 45 H 3.472703 3.844658 6.735635 2.717751 2.046475 46 H 4.221850 4.646619 5.538240 2.604044 5.144142 47 H 3.518552 4.379327 6.626883 3.933248 5.938435 48 H 4.646063 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081490 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847162 0.000000 11 C 2.203400 1.322039 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466749 13 C 3.268459 4.342349 2.936243 9.932592 4.233658 14 C 4.599274 5.839086 2.466980 10.019225 5.691016 15 C 5.704416 6.833292 3.156343 10.327310 6.707202 16 C 4.710356 6.397646 1.304286 8.879956 5.967916 17 C 5.995940 8.001183 2.305011 7.760186 7.316408 18 C 5.206653 7.320446 1.376170 6.856125 6.510843 19 C 8.152001 10.289272 6.471223 1.163349 9.004577 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461071 8.718074 3.724407 4.831536 7.646998 22 C 7.173933 9.428379 4.867728 3.509041 8.249343 23 C 7.105589 9.309175 5.075066 2.592284 8.079775 24 C 6.307122 8.456216 4.238823 3.509310 7.275628 25 C 5.490998 7.664844 2.858262 4.832212 6.593769 26 C 3.957317 4.230379 4.394375 11.253222 4.541355 27 C 4.286092 4.257659 5.157090 11.402459 4.592488 28 C 5.350240 4.781227 6.512013 12.711427 5.402529 29 C 6.050887 5.254153 7.185998 13.809727 6.094642 30 C 5.823033 5.227651 6.663083 13.695347 6.055400 31 C 4.846140 4.735502 5.331357 12.482889 5.329153 32 H 2.100622 2.150663 6.334500 9.547334 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242911 4.991487 1.871943 8.084205 4.357464 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859856 8.892859 3.349004 7.722092 8.169677 37 H 6.823189 9.041291 4.065997 5.637484 8.038953 38 H 7.994272 10.234691 5.828121 3.490079 9.040854 39 H 6.579750 8.605960 4.881072 3.490956 7.420518 40 H 5.109545 7.161733 2.511449 5.648274 6.179797 41 H 4.072321 4.328929 4.902364 10.586841 4.387594 42 H 6.988043 5.959699 8.262316 14.807607 6.902089 43 H 6.628145 5.917582 7.425746 14.614082 6.839496 44 H 3.262657 3.967568 4.052659 10.891573 4.125047 45 H 2.527290 4.201077 2.745480 9.134496 3.762568 46 H 5.591097 6.853021 2.959146 9.580226 6.575727 47 H 6.617683 7.836874 3.472863 10.541548 7.684962 48 H 6.028987 6.810042 4.157529 11.270970 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162684 4.732624 4.781309 3.914690 4.691849 18 C 6.619403 4.331682 4.226573 3.661959 4.345279 19 C 10.280587 8.883288 8.850661 8.888979 9.228014 20 C 7.320901 5.299318 5.225560 4.916103 5.463684 21 C 8.295165 6.323275 6.462106 6.129651 6.763748 22 C 9.166419 7.399294 7.522800 7.323880 7.871964 23 C 9.169160 7.597753 7.555083 7.514609 7.902883 24 C 8.297750 6.772579 6.532899 6.569572 6.831091 25 C 7.331491 5.582450 5.284264 5.209783 5.523492 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529379 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200641 4.366721 3.844401 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595792 7.552557 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663457 1.921355 2.472200 3.049017 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081047 5.685924 5.840132 4.953269 5.697665 37 H 8.534663 6.468511 6.753652 6.299214 7.052494 38 H 9.997840 8.253954 8.482715 8.257844 8.857757 39 H 8.554451 7.242222 6.880405 7.045089 7.164559 40 H 6.798016 5.117198 4.578755 4.582200 4.735990 41 H 3.863594 3.802572 2.722950 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189489 6.109523 43 H 4.864063 5.049450 4.694523 5.099556 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419085 7.308475 28 C 6.129100 8.515565 7.875228 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864784 8.201887 7.933822 12.641657 9.044853 31 C 4.514003 6.830156 6.574578 11.406432 7.713090 32 H 6.758571 7.926626 7.031021 8.800495 7.105356 33 H 5.676881 7.564079 7.156315 11.192968 8.008634 34 H 2.412663 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236284 9.646877 6.839746 42 H 7.644924 10.048574 9.603940 13.824431 10.567569 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359328 5.080106 4.953211 9.799770 6.063427 45 H 2.559073 3.872502 3.486169 8.044688 4.415594 46 H 2.756284 4.797773 4.168814 8.517939 5.050219 47 H 2.702939 4.532680 4.420993 9.432989 5.596839 48 H 3.435156 5.726847 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418741 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949208 7.849430 6.649568 27 C 8.626982 9.520589 9.268619 8.057429 6.989173 28 C 10.013279 10.904893 10.627497 9.395521 8.354359 29 C 10.780198 11.772948 11.622260 10.444067 9.319514 30 C 10.267452 11.363563 11.376867 10.291349 9.073675 31 C 8.911884 10.034644 10.110764 9.076606 7.823994 32 H 7.864973 8.296971 8.020534 7.270424 6.782720 33 H 9.012665 9.970489 10.030232 9.139679 8.091023 34 H 5.029851 5.920562 5.767981 4.661210 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305646 6.341114 42 H 11.858765 12.839054 12.658864 11.460860 10.359861 43 H 11.003293 12.152284 12.248396 11.207930 9.956686 44 H 7.008988 8.164320 8.484998 7.726783 6.498047 45 H 5.334336 6.431878 6.740050 6.042493 4.861842 46 H 6.414723 7.393656 7.255672 6.089221 4.861897 47 H 6.811126 7.960445 8.092354 7.110078 5.798258 48 H 7.818085 8.910452 8.888916 7.764444 6.488284 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412388 6.187787 6.973125 7.047626 33 H 3.029314 3.508545 3.876006 3.858795 3.417017 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101967 36 H 7.271815 8.289979 9.586967 10.019020 9.199551 37 H 8.272354 9.073397 10.446779 11.099618 10.461913 38 H 9.975271 10.539627 11.924920 12.764253 12.310572 39 H 8.075308 8.096910 9.379076 10.520104 10.510215 40 H 5.840338 6.067452 7.410484 8.422193 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936088 0.000000 35 H 2.822179 7.099968 4.713906 3.478382 0.000000 36 H 7.829331 8.731701 8.488278 5.171522 5.219351 37 H 9.082458 8.325344 9.186790 5.558729 6.815426 38 H 10.966864 9.045848 10.806702 6.942821 8.936761 39 H 9.374330 7.323560 9.420944 4.961559 8.060679 40 H 7.073805 6.435474 7.515653 2.703094 5.604246 41 H 3.371247 5.057706 4.093746 3.176217 4.531420 42 H 3.392062 7.730252 4.620848 6.934220 6.071494 43 H 2.137771 7.852086 3.940471 6.552809 4.572805 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055605 46 H 4.260121 7.310132 6.158559 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079647 7.765021 5.621516 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732028 9.991633 7.243311 5.377528 42 H 11.087153 12.184141 13.834842 11.494666 9.442916 43 H 9.714899 11.114551 13.068588 11.478570 9.188273 44 H 5.966020 7.011577 8.965278 8.253410 6.074695 45 H 4.771263 5.428255 7.243929 6.627386 4.575205 46 H 5.814010 6.860877 8.424754 6.308676 3.967760 47 H 5.432705 7.011867 8.900497 7.515364 5.117008 48 H 6.732085 8.111646 9.907444 8.018064 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509778 0.000000 45 H 4.539673 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677864912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133801846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000012 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000303 -0.000002985 -0.000001842 2 9 -0.000000518 -0.000001565 -0.000000955 3 9 0.000002157 0.000002616 0.000001276 4 8 0.000000667 0.000000774 0.000000352 5 7 -0.000002057 0.000000691 0.000000874 6 7 -0.000002277 0.000001507 0.000001331 7 7 -0.000002701 0.000002187 0.000001888 8 7 0.000000364 -0.000000848 -0.000000677 9 7 0.000000124 0.000001967 0.000001231 10 6 -0.000002738 0.000002257 0.000001933 11 6 -0.000002466 0.000001048 0.000001158 12 6 -0.000001361 -0.000000347 0.000000002 13 6 -0.000000006 -0.000000135 -0.000000136 14 6 0.000000803 -0.000001246 -0.000000985 15 6 0.000002265 -0.000001154 -0.000001141 16 6 0.000000506 -0.000001752 -0.000001040 17 6 -0.000000335 -0.000002561 -0.000001585 18 6 0.000000067 -0.000001403 -0.000000891 19 6 0.000000116 0.000001396 0.000000884 20 6 0.000000030 -0.000000659 -0.000000490 21 6 -0.000000709 -0.000001082 -0.000000587 22 6 -0.000000720 -0.000000367 -0.000000113 23 6 0.000000126 0.000000670 0.000000420 24 6 0.000000792 0.000001102 0.000000540 25 6 0.000000731 0.000000459 0.000000131 26 6 0.000000549 0.000000126 0.000000034 27 6 0.000001164 0.000001242 0.000000622 28 6 0.000001381 0.000001626 0.000000752 29 6 0.000001151 0.000000848 0.000000349 30 6 0.000000448 -0.000000224 -0.000000186 31 6 0.000000162 -0.000000519 -0.000000425 32 1 -0.000002992 0.000003053 0.000002489 33 1 -0.000002308 0.000000734 0.000000831 34 1 0.000000542 0.000000455 0.000000176 35 1 0.000000363 -0.000001988 -0.000001316 36 1 -0.000000728 -0.000003130 -0.000001878 37 1 -0.000001291 -0.000001915 -0.000000957 38 1 -0.000001237 -0.000000698 -0.000000201 39 1 0.000001385 0.000001939 0.000000982 40 1 0.000001342 0.000000701 0.000000241 41 1 0.000001463 0.000001837 0.000000919 42 1 0.000001362 0.000001145 0.000000490 43 1 0.000000158 -0.000000814 -0.000000544 44 1 -0.000001827 -0.000001027 -0.000000282 45 1 -0.000001685 -0.000000637 -0.000000121 46 1 0.000002716 -0.000000430 -0.000000757 47 1 0.000002728 -0.000001932 -0.000001720 48 1 0.000002595 -0.000000962 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 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 0.000000029 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= 1.68D-11 DEPred=-8.15D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00237 0.00288 0.00326 0.00461 0.00743 Eigenvalues --- 0.00884 0.00980 0.01528 0.01624 0.01658 Eigenvalues --- 0.01815 0.01904 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02292 0.02338 0.02458 Eigenvalues --- 0.02494 0.02619 0.03199 0.03472 0.04679 Eigenvalues --- 0.04841 0.04892 0.05282 0.05540 0.05575 Eigenvalues --- 0.05641 0.06063 0.06384 0.06753 0.07314 Eigenvalues --- 0.07405 0.08466 0.08574 0.09380 0.12794 Eigenvalues --- 0.15379 0.15701 0.15861 0.15942 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16021 Eigenvalues --- 0.16062 0.16105 0.16202 0.17252 0.18615 Eigenvalues --- 0.19313 0.20790 0.21440 0.22017 0.22187 Eigenvalues --- 0.22741 0.22991 0.23471 0.23752 0.24029 Eigenvalues --- 0.24489 0.24755 0.24953 0.24971 0.25097 Eigenvalues --- 0.25242 0.25499 0.25842 0.25994 0.27995 Eigenvalues --- 0.28247 0.29198 0.29908 0.30279 0.30707 Eigenvalues --- 0.31905 0.33702 0.34389 0.34459 0.34582 Eigenvalues --- 0.34609 0.34851 0.34910 0.34998 0.35303 Eigenvalues --- 0.35366 0.35390 0.35419 0.35432 0.35473 Eigenvalues --- 0.35666 0.35919 0.36113 0.36747 0.37066 Eigenvalues --- 0.41167 0.41519 0.42299 0.42508 0.42997 Eigenvalues --- 0.43356 0.44136 0.45386 0.46402 0.46650 Eigenvalues --- 0.46800 0.46996 0.47337 0.47561 0.47806 Eigenvalues --- 0.48267 0.48577 0.49307 0.51494 0.52441 Eigenvalues --- 0.53514 0.54291 0.54960 0.56267 0.59528 Eigenvalues --- 0.64010 0.67490 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.73540621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36525427D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13811 D30 0.94436 -0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 -0.00000 0.00000 -0.00001 -0.00001 3.06665 D32 -1.10344 0.00000 0.00000 -0.00000 -0.00000 -1.10344 D33 3.06524 -0.00000 0.00000 -0.00000 -0.00000 3.06524 D34 -1.09565 -0.00000 0.00000 -0.00000 -0.00000 -1.09565 D35 1.01744 0.00000 0.00000 -0.00000 -0.00000 1.01744 D36 -1.11974 -0.00000 0.00000 -0.00000 -0.00000 -1.11974 D37 1.00256 -0.00000 0.00000 -0.00000 -0.00000 1.00256 D38 3.11565 0.00000 0.00000 -0.00000 -0.00000 3.11565 D39 -1.04042 0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03263 -0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 -1.06504 -0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.285152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706261 2 9 0 -2.014386 10.796723 2.824219 3 9 0 2.463629 9.476465 0.054188 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083069 11.159940 5.095574 6 7 0 2.108603 10.875453 5.924757 7 7 0 2.701070 12.489790 4.454103 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815006 4.264361 11.912643 10 6 0 3.051119 11.699772 5.501933 11 6 0 1.454285 12.114816 4.224516 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376613 7.099728 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201420 7.296698 8.061922 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016113 4.736569 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089858 6.417340 10.052411 22 6 0 0.857273 5.852911 10.892010 23 6 0 2.034554 5.316115 10.349397 24 6 0 2.251891 5.351140 8.964620 25 6 0 1.295182 5.914876 8.134209 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323561 2.033318 28 6 0 1.350479 9.800569 0.738705 29 6 0 0.394062 10.599758 0.128397 30 6 0 -0.749454 10.926331 0.851612 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024326 11.735875 5.972643 33 1 0 0.793133 12.501554 3.462186 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739551 7.104380 8.979589 37 1 0 -0.985695 6.851883 10.484631 38 1 0 0.697485 5.832469 11.965093 39 1 0 3.163878 4.934780 8.549110 40 1 0 1.454609 5.937140 7.061526 41 1 0 1.972564 8.706198 2.480958 42 1 0 0.543256 10.955752 -0.885253 43 1 0 -1.529950 11.547878 0.425553 44 1 0 -0.974893 11.057113 4.874057 45 1 0 -0.276501 10.078920 6.177711 46 1 0 -0.498336 6.482904 3.651042 47 1 0 -2.273698 6.494705 3.601349 48 1 0 -1.346466 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414210 3.858135 5.491412 2.827821 0.000000 6 N 5.917871 5.159318 6.045394 3.047659 1.349146 7 N 7.604110 5.268636 5.338142 4.416485 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351486 9 N 9.344855 12.619549 13.023641 8.918792 10.073972 10 C 7.198372 5.800431 5.913220 3.990468 2.080810 11 C 6.559026 3.966092 5.036994 3.753269 1.344743 12 C 4.052474 3.005790 5.794373 2.422952 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744803 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250480 17 C 1.714943 6.302276 9.520392 4.940308 5.874668 18 C 2.541743 6.310381 8.754560 4.026057 5.293263 19 C 8.184123 11.505262 12.134596 7.885957 9.077221 20 C 3.979970 7.583787 9.424358 4.683586 5.987952 21 C 4.700469 8.667731 10.763039 5.996172 6.959759 22 C 6.075079 9.888223 11.539884 6.874587 7.862201 23 C 6.759611 10.151811 11.112333 6.676527 7.915698 24 C 6.290315 9.249866 9.821352 5.529437 7.076568 25 C 4.973016 7.936099 8.907128 4.400258 6.065393 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033694 4.571838 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628599 31 C 5.593916 1.355657 4.073110 3.684525 3.622363 32 H 7.993134 6.874636 6.524479 4.708022 3.122810 33 H 6.729298 3.345985 4.853470 4.245954 2.133530 34 H 4.077171 4.769230 5.746972 0.978843 3.236514 35 H 2.858949 2.265105 6.244396 3.361204 4.105493 36 H 2.451056 7.214418 10.600125 6.001665 6.793053 37 H 4.426902 8.677665 11.295150 6.499881 7.202852 38 H 6.776670 10.749588 12.580447 7.893375 8.701776 39 H 7.115666 9.692841 9.658207 5.725027 7.416825 40 H 4.911203 7.321491 7.915032 3.567316 5.592910 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887259 4.508549 2.599744 5.991393 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365395 44 H 4.108787 2.313046 6.128052 3.364909 2.072402 45 H 3.472709 3.844658 6.735637 2.717750 2.046474 46 H 4.221846 4.646619 5.538232 2.604045 5.144140 47 H 3.518544 4.379329 6.626877 3.933248 5.938435 48 H 4.646058 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389509 0.000000 9 N 9.081472 11.159227 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847135 0.000000 11 C 2.203400 1.322040 5.621466 11.238770 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268463 4.342345 2.936243 9.932593 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833288 3.156346 10.327317 6.707201 16 C 4.710352 6.397643 1.304286 8.879957 5.967911 17 C 5.995937 8.001185 2.305011 7.760187 7.316405 18 C 5.206645 7.320440 1.376170 6.856126 6.510834 19 C 8.151984 10.289247 6.471224 1.163349 9.004551 20 C 5.574088 7.803854 2.454857 5.389471 6.796515 21 C 6.461079 8.718083 3.724410 4.831536 7.647005 22 C 7.173936 9.428382 4.867730 3.509041 8.249344 23 C 7.105573 9.309153 5.075067 2.592284 8.079752 24 C 6.307086 8.456172 4.238822 3.509310 7.275582 25 C 5.490962 7.664802 2.858260 4.832212 6.593726 26 C 3.957327 4.230381 4.394375 11.253223 4.541364 27 C 4.286108 4.257660 5.157089 11.402460 4.592500 28 C 5.350258 4.781233 6.512011 12.711428 5.402546 29 C 6.050904 5.254164 7.185997 13.809728 6.094660 30 C 5.823046 5.227663 6.663083 13.695348 6.055416 31 C 4.846150 4.735511 5.331358 12.482890 5.329163 32 H 2.100622 2.150663 6.334487 9.547301 1.081666 33 H 3.230931 2.150410 6.103757 12.181679 3.146732 34 H 3.242908 4.991473 1.871943 8.084207 4.357454 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859854 8.892863 3.349004 7.722094 8.169675 37 H 6.823214 9.041321 4.066001 5.637483 8.038978 38 H 7.994286 10.234707 5.828124 3.490079 9.040867 39 H 6.579699 8.605896 4.881070 3.490957 7.420453 40 H 5.109490 7.161671 2.511445 5.648274 6.179733 41 H 4.072337 4.328925 4.902362 10.586841 4.387603 42 H 6.988061 5.959712 8.262316 14.807607 6.902109 43 H 6.628157 5.917597 7.425747 14.614083 6.839511 44 H 3.262655 3.967572 4.052661 10.891571 4.125047 45 H 2.527286 4.201077 2.745478 9.134494 3.762565 46 H 5.591099 6.853012 2.959150 9.580235 6.575724 47 H 6.617683 7.836871 3.472864 10.541554 7.684961 48 H 6.028994 6.810041 4.157532 11.270978 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162690 4.732631 4.781312 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345279 19 C 10.280570 8.883286 8.850662 8.888981 9.228020 20 C 7.320894 5.299319 5.225562 4.916104 5.463686 21 C 8.295178 6.323290 6.462116 6.129654 6.763748 22 C 9.166426 7.399306 7.522808 7.323883 7.871965 23 C 9.169145 7.597751 7.555084 7.514611 7.902888 24 C 8.297716 6.772564 6.532892 6.569572 6.831099 25 C 7.331458 5.582434 5.284256 5.209782 5.523500 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557429 3.558755 2.529378 3.631770 3.688133 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494181 5.048798 4.347016 5.135728 5.138183 30 C 4.200648 4.366723 3.844402 4.425719 4.666267 31 C 3.552001 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526457 4.801394 5.821318 34 H 4.364507 2.663455 1.921355 2.472200 3.049019 35 H 4.863112 2.745083 2.170145 1.093045 2.158209 36 H 8.081056 5.685931 5.840134 4.953269 5.697661 37 H 8.534695 6.468539 6.753670 6.299220 7.052491 38 H 9.997859 8.253973 8.482727 8.257848 8.857757 39 H 8.554399 7.242197 6.880391 7.045087 7.164570 40 H 6.797964 5.117168 4.578736 4.582197 4.736003 41 H 3.863584 3.802573 2.722949 3.875164 3.838182 42 H 5.318190 6.093944 5.431337 6.189489 6.109520 43 H 4.864072 5.049452 4.694523 5.099557 5.379664 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406433 7.713091 32 H 6.758564 7.926619 7.031008 8.800463 7.105337 33 H 5.676883 7.564089 7.156316 11.192954 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236282 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510081 8.765702 8.639048 13.542102 9.826072 44 H 3.359333 5.080116 4.953216 9.799768 6.063430 45 H 2.559073 3.872508 3.486172 8.044686 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189283 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849423 6.649560 27 C 8.626990 9.520597 9.268619 8.057420 6.989163 28 C 10.013288 10.904901 10.627497 9.395512 8.354349 29 C 10.780207 11.772956 11.622260 10.444059 9.319505 30 C 10.267462 11.363571 11.376868 10.291342 9.073667 31 C 8.911894 10.034653 10.110765 9.076600 7.823987 32 H 7.864975 8.296967 8.020505 7.270371 6.782671 33 H 9.012680 9.970499 10.030221 9.139649 8.090994 34 H 5.029860 5.920570 5.767983 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174311 8.951588 8.567896 7.305636 6.341103 42 H 11.858774 12.839063 12.658864 11.460852 10.359852 43 H 11.003304 12.152292 12.248397 11.207924 9.956680 44 H 7.009004 8.164332 8.484997 7.726770 6.498033 45 H 5.334352 6.431890 6.740048 6.042477 4.861824 46 H 6.414723 7.393658 7.255679 6.089232 4.861908 47 H 6.811120 7.960441 8.092358 7.110090 5.798270 48 H 7.818086 8.910454 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412404 6.187809 6.973147 7.047644 33 H 3.029303 3.508528 3.875991 3.858787 3.417016 34 H 3.192590 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272371 9.073413 10.446795 11.099634 10.461930 38 H 9.975284 10.539640 11.924932 12.764266 12.310586 39 H 8.075294 8.096894 9.379059 10.520089 10.510201 40 H 5.840320 6.067432 7.410465 8.422176 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030879 45 H 3.453172 4.465111 5.683954 6.108611 5.413790 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363933 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829335 8.731695 8.488291 5.171524 5.219349 37 H 9.082475 8.325366 9.186825 5.558744 6.815432 38 H 10.966877 9.045857 10.806724 6.942832 8.936764 39 H 9.374317 7.323486 9.420897 4.961546 8.060675 40 H 7.073790 6.435405 7.515606 2.703072 5.604243 41 H 3.371247 5.057720 4.093726 3.176215 4.531419 42 H 3.392061 7.730277 4.620841 6.934219 6.071495 43 H 2.137771 7.852103 3.940476 6.552809 4.572807 44 H 2.797307 5.163312 2.684344 3.641834 2.564981 45 H 4.096396 4.613531 3.793066 2.552804 3.055602 46 H 4.260119 7.310130 6.158547 2.615640 3.063795 47 H 4.433353 8.529830 6.745891 3.862468 2.517341 48 H 3.079645 7.765027 5.621509 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732043 9.991645 7.243294 5.377506 42 H 11.087155 12.184158 13.834855 11.494650 9.442898 43 H 9.714903 11.114569 13.068602 11.478557 9.188259 44 H 5.966030 7.011606 8.965297 8.253388 6.074671 45 H 4.771270 5.428285 7.243948 6.627362 4.575173 46 H 5.814008 6.860875 8.424755 6.308690 3.967777 47 H 5.432697 7.011855 8.900489 7.515381 5.117028 48 H 6.732081 8.111645 9.907445 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956904 4.509781 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916982 6.925732 6.014432 4.911440 4.844898 48 H 3.563077 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677378056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133315151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2200. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2200. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000188 -0.000003040 -0.000001894 2 9 -0.000000432 -0.000001626 -0.000000917 3 9 0.000002161 0.000002628 0.000001260 4 8 0.000000618 0.000000728 0.000000321 5 7 -0.000002067 0.000000824 0.000000781 6 7 -0.000002162 0.000001387 0.000001249 7 7 -0.000002841 0.000002190 0.000001857 8 7 0.000000373 -0.000000882 -0.000000656 9 7 0.000000133 0.000001964 0.000001232 10 6 -0.000002706 0.000002262 0.000002048 11 6 -0.000002430 0.000001072 0.000001187 12 6 -0.000001463 -0.000000445 -0.000000010 13 6 0.000000229 -0.000000104 -0.000000183 14 6 0.000000723 -0.000001341 -0.000000928 15 6 0.000002326 -0.000001071 -0.000001088 16 6 0.000000372 -0.000001609 -0.000001137 17 6 -0.000000432 -0.000002506 -0.000001579 18 6 0.000000042 -0.000001398 -0.000000878 19 6 -0.000000029 0.000001476 0.000000749 20 6 0.000000032 -0.000000693 -0.000000374 21 6 -0.000000696 -0.000001032 -0.000000569 22 6 -0.000000460 -0.000000478 -0.000000180 23 6 0.000000045 0.000000702 0.000000506 24 6 0.000000777 0.000001080 0.000000668 25 6 0.000000807 0.000000354 0.000000126 26 6 0.000000442 0.000000213 0.000000034 27 6 0.000001224 0.000001272 0.000000551 28 6 0.000001402 0.000001569 0.000000855 29 6 0.000001138 0.000000885 0.000000299 30 6 0.000000488 -0.000000222 -0.000000238 31 6 0.000000081 -0.000000546 -0.000000276 32 1 -0.000002989 0.000003071 0.000002476 33 1 -0.000002283 0.000000697 0.000000876 34 1 0.000000588 0.000000392 0.000000272 35 1 0.000000334 -0.000001968 -0.000001342 36 1 -0.000000661 -0.000003163 -0.000001857 37 1 -0.000001309 -0.000001856 -0.000000972 38 1 -0.000001236 -0.000000664 -0.000000240 39 1 0.000001343 0.000001923 0.000000982 40 1 0.000001310 0.000000708 0.000000181 41 1 0.000001442 0.000001854 0.000000902 42 1 0.000001361 0.000001148 0.000000488 43 1 0.000000144 -0.000000812 -0.000000549 44 1 -0.000001852 -0.000001007 -0.000000385 45 1 -0.000001720 -0.000000594 -0.000000067 46 1 0.000002703 -0.000000435 -0.000000769 47 1 0.000002717 -0.000001947 -0.000001728 48 1 0.000002599 -0.000000961 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 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= -5.05D-11 DEPred=-6.29D-12 R= 8.03D+00 Trust test= 8.03D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00242 0.00298 0.00347 0.00509 0.00672 Eigenvalues --- 0.00890 0.00980 0.01522 0.01629 0.01660 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02290 0.02338 0.02456 Eigenvalues --- 0.02493 0.02634 0.03200 0.03483 0.04679 Eigenvalues --- 0.04839 0.04912 0.05280 0.05534 0.05570 Eigenvalues --- 0.05641 0.06065 0.06414 0.06742 0.07248 Eigenvalues --- 0.07409 0.08458 0.08568 0.09367 0.12779 Eigenvalues --- 0.15320 0.15703 0.15857 0.15932 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16022 Eigenvalues --- 0.16058 0.16109 0.16190 0.17190 0.18605 Eigenvalues --- 0.19278 0.20861 0.21385 0.22013 0.22216 Eigenvalues --- 0.22816 0.22990 0.23459 0.23752 0.24013 Eigenvalues --- 0.24488 0.24752 0.24946 0.24971 0.25096 Eigenvalues --- 0.25254 0.25510 0.25834 0.25976 0.27859 Eigenvalues --- 0.28269 0.29185 0.29904 0.30279 0.30708 Eigenvalues --- 0.31873 0.33700 0.34382 0.34458 0.34582 Eigenvalues --- 0.34608 0.34847 0.34920 0.34990 0.35304 Eigenvalues --- 0.35366 0.35391 0.35426 0.35433 0.35473 Eigenvalues --- 0.35666 0.35920 0.36108 0.36735 0.37065 Eigenvalues --- 0.40928 0.41497 0.42304 0.42517 0.42948 Eigenvalues --- 0.43339 0.44088 0.45384 0.46492 0.46659 Eigenvalues --- 0.46838 0.47062 0.47338 0.47561 0.47805 Eigenvalues --- 0.48277 0.48569 0.49327 0.51574 0.52491 Eigenvalues --- 0.53496 0.54281 0.54992 0.56257 0.59521 Eigenvalues --- 0.63924 0.67462 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.58195717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42094273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07815 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58913 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54023 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.917524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984252 6.706261 2 9 0 -2.014387 10.796714 2.824219 3 9 0 2.463639 9.476478 0.054195 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083063 11.159943 5.095572 6 7 0 2.108604 10.875455 5.924745 7 7 0 2.701051 12.489809 4.454102 8 7 0 -0.529424 7.361498 6.476579 9 7 0 3.815000 4.264349 11.912641 10 6 0 3.051112 11.699785 5.501923 11 6 0 1.454267 12.114830 4.224520 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204791 14 6 0 -1.387658 8.321987 4.372562 15 6 0 -1.376605 7.099723 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201417 7.296703 8.061923 18 6 0 -0.888163 7.035729 7.764610 19 6 0 3.016109 4.736560 11.211092 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089845 6.417365 10.052414 22 6 0 0.857285 5.852934 10.892012 23 6 0 2.034550 5.316108 10.349396 24 6 0 2.251875 5.351107 8.964617 25 6 0 1.295168 5.914846 8.134206 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203590 9.323566 2.033322 28 6 0 1.350486 9.800576 0.738710 29 6 0 0.394068 10.599763 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024322 11.735890 5.972625 33 1 0 0.793107 12.501570 3.462198 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956697 4.125364 36 1 0 -2.739547 7.104388 8.979592 37 1 0 -0.985670 6.851932 10.484635 38 1 0 0.697507 5.832512 11.965097 39 1 0 3.163851 4.934724 8.549105 40 1 0 1.454584 5.937091 7.061521 41 1 0 1.972572 8.706205 2.480962 42 1 0 0.543263 10.955759 -0.885248 43 1 0 -1.529948 11.547876 0.425555 44 1 0 -0.974898 11.057106 4.874056 45 1 0 -0.276502 10.078918 6.177712 46 1 0 -0.498329 6.482900 3.651045 47 1 0 -2.273690 6.494699 3.601345 48 1 0 -1.346456 7.412719 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414203 3.858131 5.491405 2.827825 0.000000 6 N 5.917870 5.159313 6.045374 3.047656 1.349146 7 N 7.604103 5.268628 5.338138 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351492 9 N 9.344854 12.619547 13.023640 8.918790 10.073982 10 C 7.198370 5.800424 5.913202 3.990472 2.080810 11 C 6.559016 3.966085 5.036997 3.753281 1.344743 12 C 4.052466 3.005789 5.794371 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744808 3.802999 5.648886 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302270 9.520393 4.940306 5.874663 18 C 2.541743 6.310377 8.754561 4.026055 5.293263 19 C 8.184122 11.505260 12.134596 7.885955 9.077230 20 C 3.979970 7.583784 9.424359 4.683584 5.987956 21 C 4.700469 8.667720 10.763031 5.996161 6.959744 22 C 6.075080 9.888213 11.539876 6.874578 7.862191 23 C 6.759610 10.151809 11.112334 6.676526 7.915706 24 C 6.290313 9.249871 9.821362 5.529446 7.076595 25 C 4.973014 7.936105 8.907139 4.400269 6.065421 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045920 30 C 6.926559 2.346919 3.614125 4.796943 4.628592 31 C 5.593912 1.355657 4.073110 3.684525 3.622357 32 H 7.993135 6.874628 6.524453 4.708024 3.122810 33 H 6.729284 3.345978 4.853488 4.245970 2.133529 34 H 4.077170 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793047 37 H 4.426903 8.677646 11.295134 6.499863 7.202819 38 H 6.776671 10.749574 12.580434 7.893361 8.701755 39 H 7.115664 9.692852 9.658225 5.725043 7.416867 40 H 4.911199 7.321504 7.915053 3.567340 5.592957 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887258 4.508549 2.599744 5.991394 6.008601 43 H 7.368472 2.559788 4.514127 5.766984 5.365388 44 H 4.108775 2.313044 6.128049 3.364909 2.072402 45 H 3.472703 3.844658 6.735635 2.717751 2.046475 46 H 4.221850 4.646619 5.538240 2.604044 5.144142 47 H 3.518553 4.379327 6.626883 3.933247 5.938435 48 H 4.646063 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159250 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847159 0.000000 11 C 2.203400 1.322040 5.621473 11.238786 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466748 13 C 3.268458 4.342349 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019224 5.691015 15 C 5.704415 6.833291 3.156343 10.327311 6.707201 16 C 4.710355 6.397646 1.304286 8.879956 5.967916 17 C 5.995939 8.001182 2.305011 7.760186 7.316406 18 C 5.206651 7.320445 1.376170 6.856125 6.510842 19 C 8.151998 10.289269 6.471223 1.163349 9.004574 20 C 5.574098 7.803865 2.454857 5.389471 6.796528 21 C 6.461068 8.718071 3.724407 4.831536 7.646996 22 C 7.173930 9.428376 4.867728 3.509040 8.249340 23 C 7.105587 9.309173 5.075066 2.592284 8.079772 24 C 6.307121 8.456215 4.238823 3.509309 7.275626 25 C 5.490997 7.664842 2.858262 4.832211 6.593768 26 C 3.957317 4.230379 4.394375 11.253222 4.541355 27 C 4.286092 4.257659 5.157090 11.402459 4.592488 28 C 5.350240 4.781227 6.512013 12.711427 5.402529 29 C 6.050888 5.254154 7.185998 13.809727 6.094642 30 C 5.823033 5.227652 6.663083 13.695347 6.055401 31 C 4.846140 4.735503 5.331357 12.482889 5.329153 32 H 2.100622 2.150663 6.334499 9.547330 1.081666 33 H 3.230931 2.150410 6.103763 12.181692 3.146732 34 H 3.242910 4.991486 1.871943 8.084205 4.357463 35 H 5.084452 6.085212 3.317764 10.924894 6.118982 36 H 6.859855 8.892858 3.349004 7.722091 8.169675 37 H 6.823186 9.041288 4.065997 5.637484 8.038949 38 H 7.994268 10.234688 5.828121 3.490079 9.040850 39 H 6.579749 8.605959 4.881072 3.490956 7.420517 40 H 5.109545 7.161733 2.511449 5.648274 6.179797 41 H 4.072320 4.328929 4.902364 10.586840 4.387593 42 H 6.988043 5.959700 8.262316 14.807606 6.902089 43 H 6.628145 5.917583 7.425746 14.614082 6.839496 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591096 6.853021 2.959146 9.580227 6.575726 47 H 6.617682 7.836874 3.472863 10.541549 7.684962 48 H 6.028987 6.810042 4.157529 11.270970 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162684 4.732624 4.781309 3.914690 4.691849 18 C 6.619402 4.331682 4.226572 3.661959 4.345279 19 C 10.280585 8.883287 8.850661 8.888979 9.228015 20 C 7.320900 5.299317 5.225560 4.916103 5.463685 21 C 8.295163 6.323274 6.462105 6.129651 6.763749 22 C 9.166416 7.399293 7.522799 7.323880 7.871964 23 C 9.169158 7.597752 7.555083 7.514609 7.902883 24 C 8.297749 6.772579 6.532900 6.569573 6.831091 25 C 7.331491 5.582450 5.284265 5.209783 5.523493 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494178 5.048796 4.347016 5.135729 5.138186 30 C 4.200642 4.366721 3.844402 4.425719 4.666269 31 C 3.551997 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801397 5.821325 34 H 4.364519 2.663457 1.921355 2.472200 3.049017 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081046 5.685923 5.840131 4.953269 5.697665 37 H 8.534660 6.468510 6.753652 6.299213 7.052495 38 H 9.997837 8.253953 8.482714 8.257844 8.857758 39 H 8.554451 7.242222 6.880406 7.045089 7.164559 40 H 6.798017 5.117199 4.578756 4.582200 4.735991 41 H 3.863594 3.802572 2.722950 3.875166 3.838186 42 H 5.318186 6.093941 5.431337 6.189490 6.109524 43 H 4.864063 5.049450 4.694523 5.099556 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809305 9.494952 30 C 5.864785 8.201887 7.933822 12.641657 9.044853 31 C 4.514003 6.830156 6.574578 11.406431 7.713090 32 H 6.758570 7.926624 7.031019 8.800492 7.105354 33 H 5.676882 7.564078 7.156314 11.192966 8.008633 34 H 2.412663 4.131634 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603940 13.824430 10.567569 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359328 5.080106 4.953211 9.799769 6.063427 45 H 2.559073 3.872501 3.486169 8.044687 4.415594 46 H 2.756284 4.797774 4.168814 8.517940 5.050220 47 H 2.702939 4.532680 4.420993 9.432989 5.596840 48 H 3.435156 5.726847 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999657 8.949208 7.849431 6.649569 27 C 8.626981 9.520588 9.268618 8.057429 6.989173 28 C 10.013279 10.904892 10.627496 9.395521 8.354359 29 C 10.780197 11.772947 11.622260 10.444067 9.319514 30 C 10.267451 11.363562 11.376867 10.291350 9.073675 31 C 8.911884 10.034643 10.110763 9.076607 7.823994 32 H 7.864970 8.296967 8.020530 7.270422 6.782718 33 H 9.012663 9.970487 10.030231 9.139679 8.091023 34 H 5.029850 5.920562 5.767981 4.661210 3.470838 35 H 6.797950 8.064096 8.383660 7.524506 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567896 7.305646 6.341114 42 H 11.858765 12.839054 12.658864 11.460860 10.359861 43 H 11.003293 12.152283 12.248396 11.207931 9.956687 44 H 7.008987 8.164319 8.484997 7.726783 6.498047 45 H 5.334334 6.431877 6.740049 6.042493 4.861842 46 H 6.414723 7.393656 7.255672 6.089222 4.861898 47 H 6.811127 7.960446 8.092354 7.110079 5.798259 48 H 7.818085 8.910452 8.888916 7.764445 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412388 6.187787 6.973126 7.047627 33 H 3.029314 3.508546 3.876006 3.858795 3.417018 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271815 8.289979 9.586967 10.019020 9.199551 37 H 8.272354 9.073396 10.446778 11.099617 10.461912 38 H 9.975270 10.539627 11.924919 12.764252 12.310572 39 H 8.075309 8.096911 9.379076 10.520105 10.510215 40 H 5.840339 6.067453 7.410485 8.422194 8.265181 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108609 5.413789 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985358 4.936088 0.000000 35 H 2.822180 7.099968 4.713907 3.478381 0.000000 36 H 7.829331 8.731700 8.488277 5.171522 5.219350 37 H 9.082457 8.325340 9.186788 5.558729 6.815426 38 H 10.966863 9.045843 10.806700 6.942820 8.936761 39 H 9.374331 7.323558 9.420944 4.961559 8.060679 40 H 7.073806 6.435473 7.515654 2.703095 5.604247 41 H 3.371247 5.057705 4.093746 3.176216 4.531420 42 H 3.392062 7.730253 4.620848 6.934220 6.071495 43 H 2.137771 7.852086 3.940472 6.552809 4.572805 44 H 2.797305 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055605 46 H 4.260121 7.310131 6.158560 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079647 7.765021 5.621517 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732027 9.991632 7.243312 5.377529 42 H 11.087154 12.184140 13.834841 11.494666 9.442916 43 H 9.714899 11.114550 13.068588 11.478571 9.188274 44 H 5.966019 7.011576 8.965276 8.253410 6.074696 45 H 4.771263 5.428254 7.243927 6.627387 4.575205 46 H 5.814011 6.860877 8.424755 6.308676 3.967760 47 H 5.432705 7.011868 8.900498 7.515364 5.117008 48 H 6.732085 8.111646 9.907444 8.018065 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067642 1.773169 0.000000 46 H 3.523852 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678411536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134348468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000014 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3488. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2942 2765. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000287 -0.000002985 -0.000001854 2 9 -0.000000507 -0.000001572 -0.000000949 3 9 0.000002153 0.000002617 0.000001276 4 8 0.000000666 0.000000757 0.000000357 5 7 -0.000002040 0.000000716 0.000000855 6 7 -0.000002278 0.000001500 0.000001327 7 7 -0.000002746 0.000002187 0.000001871 8 7 0.000000353 -0.000000840 -0.000000667 9 7 0.000000118 0.000001970 0.000001224 10 6 -0.000002717 0.000002250 0.000001958 11 6 -0.000002463 0.000001051 0.000001150 12 6 -0.000001375 -0.000000345 0.000000003 13 6 0.000000007 -0.000000143 -0.000000140 14 6 0.000000798 -0.000001251 -0.000000980 15 6 0.000002269 -0.000001155 -0.000001142 16 6 0.000000499 -0.000001740 -0.000001062 17 6 -0.000000327 -0.000002563 -0.000001568 18 6 0.000000069 -0.000001409 -0.000000887 19 6 0.000000174 0.000001360 0.000000940 20 6 0.000000016 -0.000000657 -0.000000500 21 6 -0.000000705 -0.000001084 -0.000000571 22 6 -0.000000755 -0.000000350 -0.000000110 23 6 0.000000108 0.000000680 0.000000414 24 6 0.000000790 0.000001108 0.000000500 25 6 0.000000732 0.000000458 0.000000125 26 6 0.000000547 0.000000134 0.000000030 27 6 0.000001162 0.000001245 0.000000624 28 6 0.000001392 0.000001617 0.000000756 29 6 0.000001155 0.000000851 0.000000340 30 6 0.000000441 -0.000000221 -0.000000187 31 6 0.000000149 -0.000000522 -0.000000403 32 1 -0.000002992 0.000003057 0.000002489 33 1 -0.000002291 0.000000722 0.000000847 34 1 0.000000550 0.000000456 0.000000177 35 1 0.000000361 -0.000001983 -0.000001316 36 1 -0.000000727 -0.000003132 -0.000001881 37 1 -0.000001294 -0.000001913 -0.000000958 38 1 -0.000001237 -0.000000698 -0.000000203 39 1 0.000001390 0.000001937 0.000000979 40 1 0.000001342 0.000000703 0.000000233 41 1 0.000001462 0.000001839 0.000000915 42 1 0.000001363 0.000001145 0.000000489 43 1 0.000000157 -0.000000813 -0.000000545 44 1 -0.000001829 -0.000001023 -0.000000291 45 1 -0.000001693 -0.000000641 -0.000000111 46 1 0.000002714 -0.000000428 -0.000000758 47 1 0.000002727 -0.000001932 -0.000001719 48 1 0.000002596 -0.000000961 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000027 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= -2.23D-11 DEPred=-7.92D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00242 0.00288 0.00326 0.00466 0.00741 Eigenvalues --- 0.00885 0.00980 0.01528 0.01628 0.01659 Eigenvalues --- 0.01815 0.01904 0.02049 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02291 0.02340 0.02459 Eigenvalues --- 0.02494 0.02620 0.03200 0.03478 0.04678 Eigenvalues --- 0.04843 0.04904 0.05281 0.05541 0.05580 Eigenvalues --- 0.05642 0.06065 0.06399 0.06768 0.07315 Eigenvalues --- 0.07406 0.08459 0.08575 0.09379 0.12790 Eigenvalues --- 0.15359 0.15717 0.15860 0.15941 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16022 Eigenvalues --- 0.16061 0.16105 0.16201 0.17229 0.18601 Eigenvalues --- 0.19313 0.20804 0.21429 0.22017 0.22190 Eigenvalues --- 0.22743 0.22992 0.23471 0.23753 0.24027 Eigenvalues --- 0.24493 0.24756 0.24948 0.24970 0.25096 Eigenvalues --- 0.25247 0.25499 0.25840 0.25988 0.27997 Eigenvalues --- 0.28279 0.29221 0.29906 0.30267 0.30710 Eigenvalues --- 0.31901 0.33700 0.34389 0.34457 0.34585 Eigenvalues --- 0.34607 0.34848 0.34910 0.34996 0.35304 Eigenvalues --- 0.35366 0.35390 0.35422 0.35432 0.35473 Eigenvalues --- 0.35666 0.35920 0.36112 0.36730 0.37075 Eigenvalues --- 0.41146 0.41535 0.42298 0.42530 0.43005 Eigenvalues --- 0.43329 0.44147 0.45387 0.46429 0.46655 Eigenvalues --- 0.46813 0.47011 0.47332 0.47575 0.47806 Eigenvalues --- 0.48278 0.48609 0.49306 0.51551 0.52459 Eigenvalues --- 0.53529 0.54269 0.54952 0.56271 0.59548 Eigenvalues --- 0.64046 0.67499 1.25974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.60447896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41517905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.173948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014386 10.796722 2.824219 3 9 0 2.463629 9.476466 0.054187 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083069 11.159940 5.095574 6 7 0 2.108602 10.875454 5.924757 7 7 0 2.701070 12.489790 4.454104 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815005 4.264360 11.912643 10 6 0 3.051119 11.699773 5.501934 11 6 0 1.454285 12.114817 4.224516 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321991 4.372563 15 6 0 -1.376612 7.099728 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201419 7.296699 8.061922 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016113 4.736568 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089857 6.417341 10.052411 22 6 0 0.857274 5.852912 10.892010 23 6 0 2.034553 5.316114 10.349397 24 6 0 2.251890 5.351139 8.964620 25 6 0 1.295182 5.914875 8.134209 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323561 2.033318 28 6 0 1.350479 9.800569 0.738705 29 6 0 0.394062 10.599758 0.128397 30 6 0 -0.749455 10.926331 0.851612 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024325 11.735876 5.972644 33 1 0 0.793133 12.501554 3.462186 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739551 7.104382 8.979589 37 1 0 -0.985694 6.851885 10.484632 38 1 0 0.697486 5.832471 11.965093 39 1 0 3.163877 4.934778 8.549110 40 1 0 1.454608 5.937138 7.061526 41 1 0 1.972564 8.706199 2.480957 42 1 0 0.543255 10.955752 -0.885253 43 1 0 -1.529951 11.547878 0.425553 44 1 0 -0.974893 11.057113 4.874056 45 1 0 -0.276502 10.078920 6.177711 46 1 0 -0.498336 6.482904 3.651043 47 1 0 -2.273697 6.494705 3.601348 48 1 0 -1.346466 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414209 3.858135 5.491412 2.827821 0.000000 6 N 5.917869 5.159318 6.045395 3.047659 1.349146 7 N 7.604109 5.268637 5.338143 4.416485 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351487 9 N 9.344855 12.619548 13.023641 8.918792 10.073973 10 C 7.198371 5.800431 5.913221 3.990468 2.080810 11 C 6.559025 3.966092 5.036994 3.753269 1.344743 12 C 4.052473 3.005790 5.794373 2.422952 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744803 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250480 17 C 1.714943 6.302275 9.520392 4.940308 5.874667 18 C 2.541743 6.310381 8.754561 4.026057 5.293262 19 C 8.184123 11.505262 12.134596 7.885957 9.077221 20 C 3.979970 7.583787 9.424358 4.683586 5.987952 21 C 4.700469 8.667731 10.763039 5.996172 6.959759 22 C 6.075079 9.888222 11.539884 6.874587 7.862201 23 C 6.759611 10.151811 11.112334 6.676527 7.915698 24 C 6.290315 9.249866 9.821353 5.529438 7.076569 25 C 4.973016 7.936099 8.907129 4.400259 6.065394 26 C 5.254804 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602490 4.082157 1.346369 4.033695 4.571839 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926562 2.346919 3.614125 4.796943 4.628599 31 C 5.593916 1.355657 4.073110 3.684525 3.622363 32 H 7.993132 6.874636 6.524479 4.708022 3.122810 33 H 6.729297 3.345986 4.853470 4.245954 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236515 35 H 2.858949 2.265104 6.244396 3.361204 4.105493 36 H 2.451056 7.214417 10.600125 6.001664 6.793051 37 H 4.426902 8.677664 11.295150 6.499881 7.202850 38 H 6.776670 10.749587 12.580447 7.893374 8.701776 39 H 7.115666 9.692841 9.658208 5.725028 7.416827 40 H 4.911203 7.321492 7.915033 3.567317 5.592912 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887259 4.508549 2.599744 5.991394 6.008610 43 H 7.368476 2.559788 4.514127 5.766984 5.365395 44 H 4.108786 2.313046 6.128051 3.364909 2.072402 45 H 3.472708 3.844657 6.735637 2.717751 2.046474 46 H 4.221847 4.646619 5.538232 2.604045 5.144140 47 H 3.518545 4.379329 6.626878 3.933248 5.938435 48 H 4.646059 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389509 0.000000 9 N 9.081473 11.159227 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847136 0.000000 11 C 2.203400 1.322040 5.621467 11.238771 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268462 4.342345 2.936243 9.932593 4.233658 14 C 4.599274 5.839084 2.466981 10.019226 5.691014 15 C 5.704418 6.833288 3.156345 10.327316 6.707201 16 C 4.710351 6.397643 1.304286 8.879957 5.967911 17 C 5.995936 8.001184 2.305011 7.760187 7.316403 18 C 5.206645 7.320439 1.376170 6.856126 6.510834 19 C 8.151984 10.289248 6.471224 1.163349 9.004552 20 C 5.574088 7.803854 2.454857 5.389471 6.796515 21 C 6.461078 8.718082 3.724410 4.831536 7.647004 22 C 7.173936 9.428381 4.867730 3.509040 8.249343 23 C 7.105574 9.309154 5.075067 2.592284 8.079752 24 C 6.307088 8.456173 4.238822 3.509310 7.275584 25 C 5.490963 7.664803 2.858260 4.832212 6.593727 26 C 3.957327 4.230381 4.394375 11.253223 4.541364 27 C 4.286108 4.257660 5.157089 11.402460 4.592501 28 C 5.350258 4.781234 6.512011 12.711428 5.402546 29 C 6.050904 5.254165 7.185997 13.809728 6.094661 30 C 5.823047 5.227664 6.663083 13.695348 6.055416 31 C 4.846150 4.735511 5.331358 12.482890 5.329164 32 H 2.100622 2.150663 6.334487 9.547301 1.081666 33 H 3.230931 2.150410 6.103758 12.181679 3.146732 34 H 3.242908 4.991473 1.871943 8.084207 4.357454 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859852 8.892862 3.349004 7.722094 8.169673 37 H 6.823212 9.041319 4.066001 5.637483 8.038976 38 H 7.994285 10.234706 5.828123 3.490079 9.040866 39 H 6.579701 8.605898 4.881070 3.490957 7.420455 40 H 5.109492 7.161673 2.511445 5.648274 6.179735 41 H 4.072337 4.328925 4.902362 10.586842 4.387604 42 H 6.988061 5.959713 8.262316 14.807607 6.902109 43 H 6.628157 5.917597 7.425747 14.614083 6.839511 44 H 3.262655 3.967572 4.052661 10.891571 4.125047 45 H 2.527286 4.201077 2.745478 9.134494 3.762565 46 H 5.591099 6.853013 2.959149 9.580234 6.575724 47 H 6.617683 7.836871 3.472864 10.541553 7.684961 48 H 6.028994 6.810041 4.157532 11.270977 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732630 4.781311 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345279 19 C 10.280571 8.883286 8.850662 8.888981 9.228020 20 C 7.320894 5.299319 5.225562 4.916104 5.463686 21 C 8.295178 6.323290 6.462115 6.129654 6.763748 22 C 9.166425 7.399306 7.522808 7.323883 7.871965 23 C 9.169146 7.597752 7.555084 7.514611 7.902888 24 C 8.297717 6.772565 6.532892 6.569572 6.831099 25 C 7.331459 5.582434 5.284256 5.209782 5.523500 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557429 3.558755 2.529378 3.631770 3.688133 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494181 5.048798 4.347016 5.135728 5.138183 30 C 4.200648 4.366723 3.844402 4.425719 4.666267 31 C 3.552001 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526457 4.801395 5.821318 34 H 4.364507 2.663455 1.921355 2.472200 3.049019 35 H 4.863112 2.745083 2.170145 1.093045 2.158209 36 H 8.081054 5.685930 5.840134 4.953269 5.697661 37 H 8.534693 6.468538 6.753669 6.299219 7.052491 38 H 9.997858 8.253972 8.482727 8.257848 8.857756 39 H 8.554401 7.242198 6.880392 7.045087 7.164569 40 H 6.797965 5.117170 4.578737 4.582197 4.736003 41 H 3.863584 3.802573 2.722950 3.875164 3.838182 42 H 5.318190 6.093944 5.431337 6.189488 6.109520 43 H 4.864072 5.049452 4.694523 5.099557 5.379664 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988325 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515565 7.875228 11.751144 8.693059 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864786 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830159 6.574580 11.406433 7.713091 32 H 6.758564 7.926618 7.031008 8.800464 7.105337 33 H 5.676883 7.564088 7.156316 11.192954 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510081 8.765701 8.639047 13.542102 9.826072 44 H 3.359333 5.080115 4.953216 9.799769 6.063430 45 H 2.559072 3.872507 3.486171 8.044687 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432993 5.596839 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849423 6.649560 27 C 8.626990 9.520597 9.268619 8.057421 6.989163 28 C 10.013288 10.904901 10.627497 9.395513 8.354350 29 C 10.780207 11.772956 11.622261 10.444059 9.319505 30 C 10.267461 11.363571 11.376869 10.291343 9.073668 31 C 8.911894 10.034652 10.110765 9.076600 7.823987 32 H 7.864974 8.296966 8.020505 7.270373 6.782672 33 H 9.012680 9.970499 10.030222 9.139650 8.090995 34 H 5.029860 5.920570 5.767983 4.661203 3.470829 35 H 6.797953 8.064098 8.383661 7.524505 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174311 8.951588 8.567897 7.305637 6.341103 42 H 11.858774 12.839062 12.658864 11.460852 10.359853 43 H 11.003303 12.152292 12.248397 11.207924 9.956680 44 H 7.009004 8.164332 8.484998 7.726771 6.498034 45 H 5.334351 6.431890 6.740049 6.042479 4.861826 46 H 6.414723 7.393658 7.255679 6.089232 4.861908 47 H 6.811120 7.960441 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412405 6.187809 6.973148 7.047645 33 H 3.029304 3.508528 3.875991 3.858787 3.417016 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586967 10.019021 9.199554 37 H 8.272371 9.073413 10.446795 11.099634 10.461930 38 H 9.975284 10.539640 11.924932 12.764266 12.310585 39 H 8.075295 8.096895 9.379060 10.520090 10.510202 40 H 5.840321 6.067433 7.410466 8.422177 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363933 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829334 8.731694 8.488290 5.171524 5.219349 37 H 9.082475 8.325364 9.186823 5.558744 6.815431 38 H 10.966877 9.045856 10.806723 6.942832 8.936764 39 H 9.374318 7.323489 9.420899 4.961547 8.060676 40 H 7.073791 6.435407 7.515607 2.703073 5.604243 41 H 3.371247 5.057721 4.093726 3.176215 4.531419 42 H 3.392061 7.730277 4.620841 6.934219 6.071495 43 H 2.137771 7.852104 3.940477 6.552809 4.572807 44 H 2.797307 5.163312 2.684344 3.641834 2.564981 45 H 4.096396 4.613531 3.793066 2.552805 3.055602 46 H 4.260119 7.310130 6.158548 2.615640 3.063795 47 H 4.433353 8.529830 6.745892 3.862468 2.517341 48 H 3.079645 7.765027 5.621509 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732043 9.991645 7.243295 5.377507 42 H 11.087154 12.184157 13.834855 11.494651 9.442899 43 H 9.714902 11.114568 13.068601 11.478558 9.188260 44 H 5.966029 7.011606 8.965297 8.253389 6.074672 45 H 4.771269 5.428284 7.243948 6.627363 4.575175 46 H 5.814008 6.860875 8.424755 6.308689 3.967776 47 H 5.432697 7.011855 8.900489 7.515379 5.117027 48 H 6.732081 8.111646 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509780 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916983 6.925732 6.014432 4.911440 4.844898 48 H 3.563077 5.188439 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677595144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133532234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2397 2225. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000139 -0.000003058 -0.000001879 2 9 -0.000000443 -0.000001619 -0.000000926 3 9 0.000002146 0.000002631 0.000001271 4 8 0.000000635 0.000000744 0.000000290 5 7 -0.000002167 0.000000838 0.000000689 6 7 -0.000002044 0.000001341 0.000001388 7 7 -0.000002942 0.000002092 0.000001895 8 7 0.000000449 -0.000000903 -0.000000657 9 7 0.000000068 0.000001998 0.000001176 10 6 -0.000002700 0.000002337 0.000001962 11 6 -0.000002280 0.000001194 0.000001164 12 6 -0.000001513 -0.000000501 -0.000000017 13 6 0.000000234 -0.000000122 -0.000000158 14 6 0.000000733 -0.000001350 -0.000000919 15 6 0.000002323 -0.000001071 -0.000001083 16 6 0.000000260 -0.000001567 -0.000001183 17 6 -0.000000427 -0.000002506 -0.000001615 18 6 -0.000000017 -0.000001411 -0.000000770 19 6 0.000000273 0.000001306 0.000001010 20 6 0.000000037 -0.000000689 -0.000000360 21 6 -0.000000706 -0.000001020 -0.000000626 22 6 -0.000000622 -0.000000403 -0.000000137 23 6 -0.000000073 0.000000767 0.000000415 24 6 0.000000797 0.000001088 0.000000491 25 6 0.000000761 0.000000375 0.000000123 26 6 0.000000455 0.000000210 0.000000044 27 6 0.000001259 0.000001262 0.000000525 28 6 0.000001397 0.000001577 0.000000845 29 6 0.000001143 0.000000876 0.000000312 30 6 0.000000507 -0.000000225 -0.000000253 31 6 0.000000045 -0.000000512 -0.000000294 32 1 -0.000003013 0.000003057 0.000002475 33 1 -0.000002290 0.000000679 0.000000887 34 1 0.000000573 0.000000391 0.000000282 35 1 0.000000335 -0.000001966 -0.000001340 36 1 -0.000000643 -0.000003160 -0.000001877 37 1 -0.000001292 -0.000001866 -0.000000974 38 1 -0.000001218 -0.000000679 -0.000000207 39 1 0.000001379 0.000001907 0.000000993 40 1 0.000001318 0.000000707 0.000000183 41 1 0.000001442 0.000001850 0.000000910 42 1 0.000001358 0.000001146 0.000000496 43 1 0.000000145 -0.000000814 -0.000000545 44 1 -0.000001856 -0.000000998 -0.000000387 45 1 -0.000001713 -0.000000597 -0.000000040 46 1 0.000002709 -0.000000436 -0.000000767 47 1 0.000002718 -0.000001945 -0.000001727 48 1 0.000002599 -0.000000958 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000037 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= 2.23D-11 DEPred=-6.17D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00244 0.00296 0.00346 0.00509 0.00672 Eigenvalues --- 0.00888 0.00979 0.01524 0.01629 0.01660 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02159 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02338 0.02457 Eigenvalues --- 0.02494 0.02633 0.03200 0.03485 0.04680 Eigenvalues --- 0.04840 0.04932 0.05279 0.05538 0.05575 Eigenvalues --- 0.05641 0.06065 0.06423 0.06880 0.07252 Eigenvalues --- 0.07424 0.08449 0.08572 0.09372 0.12787 Eigenvalues --- 0.15316 0.15694 0.15860 0.15934 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16021 Eigenvalues --- 0.16059 0.16107 0.16190 0.17198 0.18587 Eigenvalues --- 0.19285 0.20844 0.21370 0.22015 0.22220 Eigenvalues --- 0.22836 0.22991 0.23461 0.23753 0.24021 Eigenvalues --- 0.24488 0.24758 0.24937 0.24974 0.25095 Eigenvalues --- 0.25269 0.25514 0.25834 0.25984 0.27891 Eigenvalues --- 0.28273 0.29213 0.29903 0.30280 0.30712 Eigenvalues --- 0.31881 0.33702 0.34390 0.34460 0.34589 Eigenvalues --- 0.34614 0.34846 0.34911 0.34991 0.35303 Eigenvalues --- 0.35366 0.35391 0.35420 0.35432 0.35474 Eigenvalues --- 0.35666 0.35921 0.36108 0.36721 0.37071 Eigenvalues --- 0.41182 0.41523 0.42306 0.42516 0.42969 Eigenvalues --- 0.43342 0.44183 0.45387 0.46413 0.46660 Eigenvalues --- 0.46826 0.46985 0.47348 0.47559 0.47808 Eigenvalues --- 0.48292 0.48589 0.49315 0.51503 0.52465 Eigenvalues --- 0.53517 0.54268 0.55072 0.56266 0.59505 Eigenvalues --- 0.63876 0.67463 1.26024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.24179453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44416033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 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2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 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-0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-7.153409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984252 6.706262 2 9 0 -2.014386 10.796715 2.824219 3 9 0 2.463640 9.476478 0.054195 4 8 0 1.049207 8.394198 4.507268 5 7 0 1.083063 11.159944 5.095572 6 7 0 2.108605 10.875456 5.924744 7 7 0 2.701050 12.489810 4.454100 8 7 0 -0.529424 7.361498 6.476580 9 7 0 3.815000 4.264348 11.912641 10 6 0 3.051113 11.699786 5.501921 11 6 0 1.454266 12.114830 4.224519 12 6 0 -0.144480 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387658 8.321987 4.372562 15 6 0 -1.376606 7.099723 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201418 7.296703 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016109 4.736559 11.211093 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089845 6.417364 10.052414 22 6 0 0.857284 5.852932 10.892013 23 6 0 2.034550 5.316107 10.349396 24 6 0 2.251875 5.351107 8.964617 25 6 0 1.295168 5.914846 8.134206 26 6 0 0.062803 9.644540 2.768815 27 6 0 1.203591 9.323565 2.033323 28 6 0 1.350487 9.800576 0.738710 29 6 0 0.394069 10.599763 0.128402 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894095 10.448234 2.145016 32 1 0 4.024322 11.735891 5.972622 33 1 0 0.793105 12.501570 3.462198 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242516 8.956697 4.125364 36 1 0 -2.739548 7.104388 8.979592 37 1 0 -0.985671 6.851930 10.484635 38 1 0 0.697506 5.832510 11.965098 39 1 0 3.163851 4.934725 8.549105 40 1 0 1.454584 5.937092 7.061521 41 1 0 1.972572 8.706205 2.480963 42 1 0 0.543264 10.955759 -0.885248 43 1 0 -1.529948 11.547876 0.425555 44 1 0 -0.974898 11.057106 4.874057 45 1 0 -0.276501 10.078918 6.177713 46 1 0 -0.498329 6.482900 3.651045 47 1 0 -2.273690 6.494699 3.601345 48 1 0 -1.346456 7.412719 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.621999 4.241503 4.796020 0.000000 5 N 5.414204 3.858131 5.491405 2.827826 0.000000 6 N 5.917872 5.159313 6.045373 3.047656 1.349146 7 N 7.604104 5.268626 5.338136 4.416497 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351492 9 N 9.344855 12.619548 13.023640 8.918790 10.073984 10 C 7.198371 5.800423 5.913200 3.990473 2.080810 11 C 6.559016 3.966083 5.036997 3.753282 1.344743 12 C 4.052466 3.005789 5.794371 2.422953 1.442423 13 C 4.016677 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831606 15 C 3.744808 3.802999 5.648886 2.946806 5.025138 16 C 1.735293 4.200161 7.172789 2.922469 4.250481 17 C 1.714943 6.302271 9.520393 4.940307 5.874664 18 C 2.541743 6.310378 8.754561 4.026055 5.293264 19 C 8.184122 11.505261 12.134596 7.885956 9.077232 20 C 3.979970 7.583785 9.424359 4.683584 5.987957 21 C 4.700469 8.667721 10.763031 5.996162 6.959746 22 C 6.075080 9.888214 11.539876 6.874578 7.862192 23 C 6.759610 10.151810 11.112333 6.676526 7.915707 24 C 6.290313 9.249871 9.821361 5.529446 7.076596 25 C 4.973014 7.936105 8.907139 4.400268 6.065421 26 C 5.254803 2.375982 3.627868 2.357661 2.958239 27 C 6.423555 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346369 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622356 32 H 7.993136 6.874627 6.524451 4.708024 3.122810 33 H 6.729284 3.345976 4.853488 4.245971 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236522 35 H 2.858949 2.265102 6.244397 3.361204 4.105493 36 H 2.451057 7.214413 10.600126 6.001662 6.793048 37 H 4.426903 8.677647 11.295135 6.499864 7.202822 38 H 6.776671 10.749575 12.580434 7.893362 8.701757 39 H 7.115664 9.692852 9.658225 5.725043 7.416867 40 H 4.911199 7.321504 7.915053 3.567339 5.592956 41 H 6.561677 4.514852 2.593004 2.248525 3.694353 42 H 8.887258 4.508549 2.599744 5.991394 6.008600 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108775 2.313045 6.128050 3.364909 2.072402 45 H 3.472704 3.844659 6.735635 2.717751 2.046475 46 H 4.221850 4.646619 5.538240 2.604044 5.144142 47 H 3.518552 4.379327 6.626883 3.933247 5.938435 48 H 4.646063 3.475218 4.927556 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081490 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847162 0.000000 11 C 2.203400 1.322040 5.621474 11.238788 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466749 13 C 3.268458 4.342349 2.936243 9.932592 4.233657 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833291 3.156343 10.327311 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995941 8.001183 2.305011 7.760186 7.316408 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.152001 10.289272 6.471223 1.163349 9.004577 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461071 8.718074 3.724407 4.831536 7.646999 22 C 7.173933 9.428379 4.867728 3.509041 8.249344 23 C 7.105589 9.309175 5.075066 2.592284 8.079775 24 C 6.307122 8.456216 4.238823 3.509310 7.275628 25 C 5.490998 7.664844 2.858262 4.832212 6.593769 26 C 3.957316 4.230378 4.394375 11.253222 4.541354 27 C 4.286091 4.257658 5.157090 11.402459 4.592486 28 C 5.350238 4.781226 6.512013 12.711427 5.402527 29 C 6.050886 5.254151 7.185998 13.809727 6.094640 30 C 5.823032 5.227650 6.663083 13.695347 6.055399 31 C 4.846140 4.735501 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334500 9.547334 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242911 4.991487 1.871943 8.084205 4.357464 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859857 8.892859 3.349004 7.722092 8.169677 37 H 6.823189 9.041291 4.065997 5.637484 8.038953 38 H 7.994272 10.234691 5.828121 3.490079 9.040854 39 H 6.579750 8.605960 4.881072 3.490956 7.420518 40 H 5.109545 7.161734 2.511449 5.648274 6.179797 41 H 4.072320 4.328928 4.902364 10.586840 4.387592 42 H 6.988042 5.959697 8.262317 14.807606 6.902087 43 H 6.628144 5.917581 7.425746 14.614082 6.839494 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591097 6.853020 2.959146 9.580227 6.575726 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028987 6.810041 4.157529 11.270971 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162684 4.732624 4.781309 3.914690 4.691849 18 C 6.619403 4.331682 4.226573 3.661959 4.345279 19 C 10.280587 8.883288 8.850661 8.888979 9.228015 20 C 7.320901 5.299318 5.225560 4.916103 5.463684 21 C 8.295165 6.323275 6.462106 6.129651 6.763749 22 C 9.166418 7.399294 7.522800 7.323880 7.871964 23 C 9.169159 7.597752 7.555083 7.514609 7.902883 24 C 8.297750 6.772578 6.532899 6.569573 6.831091 25 C 7.331492 5.582449 5.284265 5.209783 5.523492 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494177 5.048796 4.347016 5.135729 5.138186 30 C 4.200640 4.366721 3.844402 4.425719 4.666269 31 C 3.551996 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157546 6.595791 7.552556 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663457 1.921355 2.472200 3.049016 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081047 5.685923 5.840132 4.953269 5.697665 37 H 8.534662 6.468511 6.753652 6.299214 7.052494 38 H 9.997839 8.253953 8.482714 8.257844 8.857758 39 H 8.554451 7.242222 6.880405 7.045089 7.164559 40 H 6.798017 5.117198 4.578755 4.582200 4.735991 41 H 3.863594 3.802571 2.722949 3.875166 3.838185 42 H 5.318184 6.093941 5.431337 6.189490 6.109524 43 H 4.864062 5.049450 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202076 6.705109 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515565 7.875228 11.751143 8.693059 29 C 6.577131 8.977055 8.523975 12.809306 9.494952 30 C 5.864785 8.201887 7.933822 12.641657 9.044853 31 C 4.514004 6.830156 6.574578 11.406432 7.713090 32 H 6.758571 7.926627 7.031021 8.800495 7.105357 33 H 5.676881 7.564079 7.156315 11.192967 8.008634 34 H 2.412663 4.131634 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646877 6.839746 42 H 7.644924 10.048574 9.603941 13.824430 10.567569 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359328 5.080105 4.953210 9.799769 6.063426 45 H 2.559074 3.872502 3.486169 8.044687 4.415594 46 H 2.756284 4.797774 4.168814 8.517940 5.050220 47 H 2.702939 4.532680 4.420993 9.432989 5.596839 48 H 3.435156 5.726847 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949208 7.849431 6.649568 27 C 8.626981 9.520589 9.268618 8.057429 6.989173 28 C 10.013279 10.904893 10.627496 9.395521 8.354359 29 C 10.780198 11.772948 11.622260 10.444067 9.319514 30 C 10.267452 11.363563 11.376867 10.291349 9.073675 31 C 8.911884 10.034644 10.110764 9.076607 7.823994 32 H 7.864974 8.296971 8.020534 7.270424 6.782720 33 H 9.012664 9.970489 10.030232 9.139680 8.091023 34 H 5.029851 5.920562 5.767981 4.661210 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567896 7.305646 6.341114 42 H 11.858765 12.839054 12.658864 11.460860 10.359861 43 H 11.003294 12.152284 12.248396 11.207930 9.956687 44 H 7.008987 8.164319 8.484997 7.726782 6.498046 45 H 5.334335 6.431877 6.740049 6.042492 4.861841 46 H 6.414723 7.393656 7.255672 6.089222 4.861898 47 H 6.811126 7.960445 8.092354 7.110079 5.798259 48 H 7.818085 8.910452 8.888916 7.764445 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187784 6.973123 7.047625 33 H 3.029314 3.508546 3.876006 3.858795 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272354 9.073397 10.446779 11.099617 10.461913 38 H 9.975271 10.539627 11.924919 12.764253 12.310572 39 H 8.075308 8.096910 9.379075 10.520104 10.510215 40 H 5.840338 6.067452 7.410484 8.422193 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330040 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748964 5.679627 6.002485 5.433570 48 H 2.665095 3.207623 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936089 0.000000 35 H 2.822180 7.099968 4.713906 3.478381 0.000000 36 H 7.829332 8.731702 8.488277 5.171522 5.219350 37 H 9.082458 8.325345 9.186789 5.558729 6.815426 38 H 10.966864 9.045848 10.806702 6.942821 8.936761 39 H 9.374330 7.323560 9.420945 4.961559 8.060679 40 H 7.073805 6.435474 7.515654 2.703094 5.604247 41 H 3.371247 5.057704 4.093747 3.176216 4.531420 42 H 3.392062 7.730250 4.620848 6.934220 6.071495 43 H 2.137771 7.852084 3.940470 6.552809 4.572805 44 H 2.797306 5.163313 2.684336 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055606 46 H 4.260121 7.310131 6.158559 2.615637 3.063795 47 H 4.433353 8.529831 6.745895 3.862467 2.517341 48 H 3.079647 7.765020 5.621516 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732027 9.991633 7.243311 5.377528 42 H 11.087154 12.184141 13.834842 11.494666 9.442916 43 H 9.714900 11.114551 13.068588 11.478570 9.188274 44 H 5.966019 7.011576 8.965277 8.253409 6.074695 45 H 4.771263 5.428255 7.243928 6.627385 4.575204 46 H 5.814011 6.860877 8.424755 6.308676 3.967760 47 H 5.432705 7.011868 8.900497 7.515364 5.117008 48 H 6.732085 8.111646 9.907444 8.018065 5.634620 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523851 6.455179 6.092783 4.758806 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563079 5.188443 4.586216 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678013598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133950515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000296 -0.000002982 -0.000001881 2 9 -0.000000480 -0.000001582 -0.000000947 3 9 0.000002148 0.000002617 0.000001274 4 8 0.000000651 0.000000752 0.000000381 5 7 -0.000001991 0.000000778 0.000000811 6 7 -0.000002288 0.000001505 0.000001303 7 7 -0.000002800 0.000002251 0.000001780 8 7 0.000000349 -0.000000847 -0.000000646 9 7 0.000000158 0.000001954 0.000001257 10 6 -0.000002728 0.000002158 0.000002067 11 6 -0.000002501 0.000000998 0.000001167 12 6 -0.000001368 -0.000000330 0.000000010 13 6 0.000000033 -0.000000131 -0.000000148 14 6 0.000000793 -0.000001254 -0.000000976 15 6 0.000002277 -0.000001165 -0.000001149 16 6 0.000000492 -0.000001729 -0.000001042 17 6 -0.000000308 -0.000002565 -0.000001567 18 6 0.000000095 -0.000001408 -0.000000926 19 6 -0.000000041 0.000001472 0.000000756 20 6 0.000000011 -0.000000654 -0.000000513 21 6 -0.000000671 -0.000001107 -0.000000544 22 6 -0.000000628 -0.000000413 -0.000000147 23 6 0.000000151 0.000000663 0.000000454 24 6 0.000000780 0.000001105 0.000000639 25 6 0.000000763 0.000000440 0.000000154 26 6 0.000000542 0.000000149 0.000000003 27 6 0.000001135 0.000001254 0.000000643 28 6 0.000001424 0.000001594 0.000000763 29 6 0.000001148 0.000000858 0.000000326 30 6 0.000000425 -0.000000216 -0.000000181 31 6 0.000000152 -0.000000543 -0.000000359 32 1 -0.000002965 0.000003069 0.000002497 33 1 -0.000002267 0.000000710 0.000000861 34 1 0.000000553 0.000000461 0.000000173 35 1 0.000000362 -0.000001982 -0.000001319 36 1 -0.000000742 -0.000003136 -0.000001860 37 1 -0.000001318 -0.000001914 -0.000000955 38 1 -0.000001250 -0.000000703 -0.000000233 39 1 0.000001371 0.000001961 0.000000979 40 1 0.000001345 0.000000714 0.000000226 41 1 0.000001455 0.000001846 0.000000908 42 1 0.000001365 0.000001147 0.000000479 43 1 0.000000156 -0.000000810 -0.000000549 44 1 -0.000001826 -0.000001025 -0.000000293 45 1 -0.000001694 -0.000000642 -0.000000122 46 1 0.000002707 -0.000000424 -0.000000759 47 1 0.000002725 -0.000001933 -0.000001719 48 1 0.000002595 -0.000000962 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 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= 2.64D-11 DEPred=-7.15D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00280 0.00320 0.00452 0.00784 Eigenvalues --- 0.00884 0.00982 0.01525 0.01629 0.01658 Eigenvalues --- 0.01816 0.01903 0.02049 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02293 0.02343 0.02462 Eigenvalues --- 0.02494 0.02607 0.03201 0.03481 0.04678 Eigenvalues --- 0.04846 0.04923 0.05281 0.05545 0.05587 Eigenvalues --- 0.05642 0.06074 0.06403 0.06893 0.07355 Eigenvalues --- 0.07425 0.08475 0.08586 0.09380 0.12802 Eigenvalues --- 0.15391 0.15721 0.15861 0.15946 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16023 Eigenvalues --- 0.16062 0.16104 0.16205 0.17272 0.18597 Eigenvalues --- 0.19365 0.20747 0.21457 0.22019 0.22171 Eigenvalues --- 0.22733 0.22992 0.23473 0.23761 0.24040 Eigenvalues --- 0.24485 0.24757 0.24950 0.24974 0.25095 Eigenvalues --- 0.25245 0.25524 0.25843 0.25987 0.27994 Eigenvalues --- 0.28292 0.29223 0.29909 0.30283 0.30737 Eigenvalues --- 0.31921 0.33711 0.34395 0.34459 0.34597 Eigenvalues --- 0.34608 0.34846 0.34906 0.34997 0.35306 Eigenvalues --- 0.35366 0.35391 0.35424 0.35433 0.35474 Eigenvalues --- 0.35666 0.35920 0.36108 0.36719 0.37100 Eigenvalues --- 0.41079 0.41546 0.42298 0.42554 0.42989 Eigenvalues --- 0.43351 0.44186 0.45386 0.46501 0.46695 Eigenvalues --- 0.46828 0.47080 0.47357 0.47586 0.47814 Eigenvalues --- 0.48322 0.48664 0.49316 0.51570 0.52495 Eigenvalues --- 0.53577 0.54284 0.55053 0.56286 0.59637 Eigenvalues --- 0.64048 0.67487 1.25980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.45754051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36882920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00002 -0.00002 -1.55462 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.484593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014385 10.796727 2.824222 3 9 0 2.463619 9.476456 0.054179 4 8 0 1.049205 8.394202 4.507265 5 7 0 1.083073 11.159939 5.095574 6 7 0 2.108601 10.875456 5.924765 7 7 0 2.701081 12.489781 4.454105 8 7 0 -0.529423 7.361506 6.476581 9 7 0 3.815005 4.264363 11.912645 10 6 0 3.051122 11.699770 5.501943 11 6 0 1.454297 12.114809 4.224512 12 6 0 -0.144476 10.404092 5.144575 13 6 0 -0.084110 9.167658 4.204790 14 6 0 -1.387660 8.321994 4.372564 15 6 0 -1.376614 7.099730 3.447347 16 6 0 -1.519675 7.874214 5.800051 17 6 0 -2.201420 7.296698 8.061921 18 6 0 -0.888163 7.035730 7.764611 19 6 0 3.016113 4.736571 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089865 6.417325 10.052410 22 6 0 0.857265 5.852897 10.892009 23 6 0 2.034554 5.316116 10.349398 24 6 0 2.251899 5.351157 8.964623 25 6 0 1.295191 5.914892 8.134212 26 6 0 0.062798 9.644542 2.768811 27 6 0 1.203580 9.323558 2.033314 28 6 0 1.350472 9.800564 0.738699 29 6 0 0.394055 10.599754 0.128393 30 6 0 -0.749459 10.926331 0.851611 31 6 0 -0.894099 10.448239 2.145015 32 1 0 4.024325 11.735874 5.972658 33 1 0 0.793150 12.501543 3.462176 34 1 0 0.850101 7.942047 5.352278 35 1 0 -2.242517 8.956707 4.125369 36 1 0 -2.739552 7.104379 8.979587 37 1 0 -0.985709 6.851856 10.484629 38 1 0 0.697471 5.832443 11.965091 39 1 0 3.163892 4.934809 8.549114 40 1 0 1.454624 5.937168 7.061530 41 1 0 1.972560 8.706195 2.480952 42 1 0 0.543246 10.955746 -0.885258 43 1 0 -1.529955 11.547879 0.425553 44 1 0 -0.974890 11.057117 4.874056 45 1 0 -0.276500 10.078922 6.177710 46 1 0 -0.498337 6.482906 3.651043 47 1 0 -2.273698 6.494708 3.601351 48 1 0 -1.346469 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858136 5.491419 2.827818 0.000000 6 N 5.917868 5.159320 6.045413 3.047662 1.349146 7 N 7.604111 5.268641 5.338152 4.416479 2.190414 8 N 2.553794 5.229300 7.394495 2.727038 4.351484 9 N 9.344855 12.619549 13.023647 8.918794 10.073970 10 C 7.198370 5.800434 5.913240 3.990468 2.080810 11 C 6.559029 3.966095 5.036994 3.753260 1.344743 12 C 4.052476 3.005788 5.794376 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900303 2.441653 3.831605 15 C 3.744801 3.803002 5.648876 2.946809 5.025138 16 C 1.735293 4.200164 7.172785 2.922469 4.250479 17 C 1.714943 6.302276 9.520392 4.940310 5.874669 18 C 2.541743 6.310381 8.754561 4.026058 5.293262 19 C 8.184123 11.505262 12.134601 7.885959 9.077219 20 C 3.979970 7.583787 9.424360 4.683587 5.987951 21 C 4.700468 8.667736 10.763047 5.996179 6.959769 22 C 6.075079 9.888226 11.539892 6.874593 7.862209 23 C 6.759611 10.151811 11.112338 6.676529 7.915696 24 C 6.290316 9.249862 9.821351 5.529434 7.076556 25 C 4.973017 7.936094 8.907126 4.400254 6.065379 26 C 5.254805 2.375982 3.627867 2.357662 2.958246 27 C 6.423554 3.626439 2.351181 2.647256 3.572710 28 C 7.602489 4.082157 1.346369 4.033696 4.571845 29 C 7.848437 3.620342 2.355929 4.946534 5.045933 30 C 6.926561 2.346919 3.614125 4.796944 4.628603 31 C 5.593916 1.355657 4.073110 3.684525 3.622365 32 H 7.993130 6.874640 6.524505 4.708023 3.122810 33 H 6.729305 3.345989 4.853458 4.245942 2.133529 34 H 4.077172 4.769229 5.746973 0.978843 3.236510 35 H 2.858949 2.265105 6.244393 3.361204 4.105494 36 H 2.451055 7.214418 10.600125 6.001666 6.793054 37 H 4.426901 8.677674 11.295162 6.499892 7.202871 38 H 6.776669 10.749594 12.580458 7.893383 8.701791 39 H 7.115667 9.692834 9.658202 5.725020 7.416805 40 H 4.911205 7.321483 7.915023 3.567303 5.592886 41 H 6.561675 4.514852 2.593004 2.248525 3.694360 42 H 8.887257 4.508549 2.599744 5.991394 6.008616 43 H 7.368475 2.559788 4.514127 5.766984 5.365399 44 H 4.108791 2.313044 6.128054 3.364909 2.072403 45 H 3.472711 3.844655 6.735640 2.717749 2.046474 46 H 4.221845 4.646621 5.538226 2.604046 5.144139 47 H 3.518540 4.379331 6.626872 3.933249 5.938434 48 H 4.646057 3.475221 4.927546 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389504 0.000000 9 N 9.081469 11.159218 7.616899 0.000000 10 C 1.321597 1.358164 5.708831 9.847127 0.000000 11 C 2.203400 1.322040 5.621463 11.238765 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268466 4.342344 2.936243 9.932595 4.233660 14 C 4.599275 5.839083 2.466981 10.019227 5.691014 15 C 5.704421 6.833287 3.156346 10.327318 6.707203 16 C 4.710349 6.397641 1.304286 8.879958 5.967908 17 C 5.995934 8.001185 2.305011 7.760187 7.316401 18 C 5.206642 7.320437 1.376170 6.856126 6.510830 19 C 8.151980 10.289239 6.471224 1.163349 9.004543 20 C 5.574084 7.803849 2.454857 5.389471 6.796509 21 C 6.461086 8.718091 3.724412 4.831535 7.647011 22 C 7.173942 9.428387 4.867732 3.509040 8.249348 23 C 7.105569 9.309146 5.075067 2.592283 8.079744 24 C 6.307071 8.456151 4.238822 3.509310 7.275562 25 C 5.490945 7.664781 2.858259 4.832212 6.593705 26 C 3.957335 4.230383 4.394375 11.253225 4.541371 27 C 4.286122 4.257664 5.157089 11.402464 4.592513 28 C 5.350274 4.781242 6.512011 12.711432 5.402563 29 C 6.050918 5.254175 7.185997 13.809732 6.094676 30 C 5.823056 5.227673 6.663083 13.695350 6.055428 31 C 4.846157 4.735517 5.331358 12.482892 5.329171 32 H 2.100622 2.150664 6.334481 9.547290 1.081666 33 H 3.230931 2.150410 6.103754 12.181674 3.146732 34 H 3.242907 4.991465 1.871943 8.084209 4.357450 35 H 5.084452 6.085215 3.317764 10.924896 6.118984 36 H 6.859850 8.892864 3.349004 7.722094 8.169672 37 H 6.823230 9.041340 4.066004 5.637482 8.038995 38 H 7.994298 10.234721 5.828125 3.490078 9.040879 39 H 6.579676 8.605864 4.881069 3.490958 7.420422 40 H 5.109462 7.161638 2.511443 5.648274 6.179701 41 H 4.072352 4.328926 4.902362 10.586846 4.387616 42 H 6.988075 5.959725 8.262316 14.807611 6.902126 43 H 6.628165 5.917607 7.425747 14.614085 6.839522 44 H 3.262653 3.967574 4.052662 10.891572 4.125047 45 H 2.527282 4.201077 2.745477 9.134495 3.762563 46 H 5.591102 6.853009 2.959151 9.580237 6.575725 47 H 6.617684 7.836869 3.472864 10.541554 7.684961 48 H 6.028999 6.810041 4.157533 11.270979 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811115 3.913765 2.553549 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162693 4.732634 4.781313 3.914690 4.691844 18 C 6.619400 4.331687 4.226576 3.661960 4.345279 19 C 10.280565 8.883287 8.850663 8.888981 9.228021 20 C 7.320892 5.299321 5.225563 4.916104 5.463686 21 C 8.295189 6.323301 6.462123 6.129656 6.763746 22 C 9.166434 7.399315 7.522814 7.323885 7.871964 23 C 9.169141 7.597753 7.555086 7.514612 7.902889 24 C 8.297699 6.772557 6.532889 6.569572 6.831102 25 C 7.331442 5.582426 5.284251 5.209781 5.523503 26 C 3.187092 2.502825 1.520208 2.534754 3.001396 27 C 3.557427 3.558757 2.529379 3.631768 3.688129 28 C 4.185379 4.691573 3.804258 4.784193 4.697687 29 C 4.494184 5.048800 4.347016 5.135726 5.138179 30 C 4.200652 4.366724 3.844402 4.425718 4.666266 31 C 3.552003 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454017 5.157551 6.595790 7.552560 33 H 1.080664 2.847615 3.526450 4.801392 5.821312 34 H 4.364499 2.663454 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081059 5.685934 5.840136 4.953268 5.697659 37 H 8.534715 6.468557 6.753681 6.299223 7.052489 38 H 9.997874 8.253986 8.482736 8.257851 8.857755 39 H 8.554373 7.242185 6.880384 7.045085 7.164574 40 H 6.797935 5.117152 4.578726 4.582195 4.736008 41 H 3.863580 3.802576 2.722950 3.875162 3.838178 42 H 5.318194 6.093946 5.431337 6.189486 6.109516 43 H 4.864078 5.049452 4.694523 5.099556 5.379663 44 H 2.727923 1.090509 2.193504 2.811187 4.225848 45 H 3.309906 1.091116 2.181704 2.753184 4.188164 46 H 5.988320 4.210885 2.772383 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716798 1.403201 22 C 5.971902 4.410160 3.771769 2.451250 2.424116 23 C 6.314504 5.205644 4.263857 1.428935 2.797188 24 C 5.532188 4.942879 3.760028 2.451199 2.424731 25 C 4.148580 3.760438 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715613 10.202079 6.705112 27 C 4.868780 7.214311 6.515927 10.419089 7.308477 28 C 6.129098 8.515565 7.875228 11.751148 8.693061 29 C 6.577129 8.977056 8.523976 12.809309 9.494954 30 C 5.864785 8.201890 7.933824 12.641660 9.044856 31 C 4.514005 6.830160 6.574581 11.406434 7.713092 32 H 6.758561 7.926614 7.031002 8.800452 7.105329 33 H 5.676882 7.564094 7.156317 11.192950 8.008629 34 H 2.412662 4.131636 3.108427 7.020857 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824481 2.746881 2.727971 4.584404 2.163212 38 H 6.862382 5.077632 4.648244 2.673116 3.409002 39 H 6.175213 5.882385 4.631249 2.673440 3.409763 40 H 3.766952 4.026879 2.681383 4.593319 2.152995 41 H 4.889203 7.110274 6.236284 9.646882 6.839747 42 H 7.644922 10.048574 9.603941 13.824434 10.567570 43 H 6.510080 8.765701 8.639048 13.542104 9.826073 44 H 3.359335 5.080120 4.953219 9.799770 6.063432 45 H 2.559072 3.872511 3.486173 8.044687 4.415596 46 H 2.756284 4.797770 4.168815 8.517949 5.050223 47 H 2.702937 4.532670 4.420989 9.432993 5.596838 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968001 8.999672 8.949211 7.849420 6.649556 27 C 8.626998 9.520604 9.268622 8.057418 6.989159 28 C 10.013295 10.904908 10.627500 9.395510 8.354346 29 C 10.780214 11.772963 11.622263 10.444057 9.319502 30 C 10.267468 11.363577 11.376870 10.291340 9.073664 31 C 8.911900 10.034658 10.110766 9.076597 7.823983 32 H 7.864979 8.296969 8.020494 7.270348 6.782648 33 H 9.012692 9.970508 10.030218 9.139633 8.090979 34 H 5.029866 5.920576 5.767985 4.661200 3.470824 35 H 6.797955 8.064100 8.383661 7.524504 6.151328 36 H 2.940040 4.261533 5.278859 5.290426 4.290535 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395894 2.144952 1.084694 41 H 8.174319 8.951596 8.567900 7.305635 6.341100 42 H 11.858781 12.839069 12.658867 11.460850 10.359849 43 H 11.003309 12.152298 12.248399 11.207921 9.956676 44 H 7.009015 8.164341 8.484999 7.726765 6.498027 45 H 5.334363 6.431899 6.740050 6.042471 4.861816 46 H 6.414722 7.393657 7.255680 6.089236 4.861912 47 H 6.811114 7.960437 8.092357 7.110093 5.798274 48 H 7.818085 8.910454 8.888923 7.764455 6.488294 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507450 5.412421 6.187830 6.973167 7.047659 33 H 3.029295 3.508516 3.875980 3.858780 3.417014 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009111 5.062305 4.101966 36 H 7.271818 8.289980 9.586968 10.019021 9.199553 37 H 8.272382 9.073424 10.446807 11.099645 10.461940 38 H 9.975293 10.539650 11.924943 12.764276 12.310594 39 H 8.075288 8.096888 9.379054 10.520083 10.510195 40 H 5.840311 6.067423 7.410456 8.422167 8.265157 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977533 4.907892 4.960293 4.030879 45 H 3.453172 4.465112 5.683956 6.108612 5.413790 46 H 3.330036 3.685494 4.786093 5.491253 5.257746 47 H 4.009213 4.748958 5.679619 6.002479 5.433568 48 H 2.665094 3.207617 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363942 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985348 4.936064 0.000000 35 H 2.822180 7.099969 4.713912 3.478380 0.000000 36 H 7.829335 8.731690 8.488298 5.171525 5.219349 37 H 9.082485 8.325380 9.186847 5.558754 6.815436 38 H 10.966885 9.045867 10.806740 6.942840 8.936767 39 H 9.374311 7.323452 9.420872 4.961540 8.060673 40 H 7.073782 6.435371 7.515579 2.703060 5.604240 41 H 3.371247 5.057737 4.093712 3.176216 4.531417 42 H 3.392061 7.730299 4.620836 6.934219 6.071492 43 H 2.137771 7.852117 3.940478 6.552809 4.572806 44 H 2.797307 5.163311 2.684351 3.641833 2.564983 45 H 4.096395 4.613527 3.793069 2.552803 3.055600 46 H 4.260119 7.310132 6.158539 2.615641 3.063795 47 H 4.433353 8.529831 6.745888 3.862468 2.517341 48 H 3.079646 7.765033 5.621503 3.717313 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726963 2.462532 0.000000 39 H 6.304205 4.963918 4.307886 0.000000 40 H 4.757357 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732054 9.991656 7.243288 5.377496 42 H 11.087154 12.184168 13.834865 11.494645 9.442890 43 H 9.714902 11.114578 13.068610 11.478551 9.188252 44 H 5.966034 7.011624 8.965310 8.253377 6.074657 45 H 4.771273 5.428304 7.243962 6.627349 4.575157 46 H 5.814006 6.860872 8.424753 6.308695 3.967784 47 H 5.432692 7.011847 8.900482 7.515387 5.117037 48 H 6.732079 8.111644 9.907444 8.018078 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465562 5.956905 4.509781 0.000000 45 H 4.539677 7.164239 6.067643 1.773169 0.000000 46 H 3.523841 6.455170 6.092780 4.758810 4.400521 47 H 4.916978 6.925728 6.014431 4.911442 4.844896 48 H 3.563073 5.188434 4.586213 4.420227 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676132576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132069803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000028 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3587 3421. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000179 -0.000003074 -0.000001874 2 9 -0.000000398 -0.000001625 -0.000000979 3 9 0.000002227 0.000002619 0.000001212 4 8 0.000000629 0.000000774 0.000000124 5 7 -0.000002230 0.000000842 0.000000732 6 7 -0.000001996 0.000001446 0.000001253 7 7 -0.000002768 0.000002146 0.000001850 8 7 0.000000269 -0.000000833 -0.000000676 9 7 0.000000017 0.000002026 0.000001123 10 6 -0.000002722 0.000002232 0.000002079 11 6 -0.000002418 0.000001084 0.000001323 12 6 -0.000001497 -0.000000620 -0.000000069 13 6 0.000000272 0.000000021 -0.000000224 14 6 0.000000700 -0.000001399 -0.000000874 15 6 0.000002353 -0.000000967 -0.000000988 16 6 0.000000427 -0.000001686 -0.000001155 17 6 -0.000000529 -0.000002466 -0.000001635 18 6 0.000000078 -0.000001414 -0.000000867 19 6 0.000000341 0.000001280 0.000001065 20 6 0.000000059 -0.000000714 -0.000000275 21 6 -0.000000753 -0.000000977 -0.000000707 22 6 -0.000000468 -0.000000478 -0.000000172 23 6 -0.000000154 0.000000795 0.000000466 24 6 0.000000763 0.000001103 0.000000497 25 6 0.000000772 0.000000348 0.000000112 26 6 0.000000414 0.000000198 0.000000122 27 6 0.000001321 0.000001256 0.000000497 28 6 0.000001252 0.000001591 0.000000980 29 6 0.000001168 0.000000894 0.000000260 30 6 0.000000570 -0.000000245 -0.000000266 31 6 -0.000000032 -0.000000496 -0.000000229 32 1 -0.000002992 0.000003093 0.000002450 33 1 -0.000002321 0.000000721 0.000000839 34 1 0.000000613 0.000000292 0.000000409 35 1 0.000000312 -0.000001961 -0.000001347 36 1 -0.000000600 -0.000003176 -0.000001849 37 1 -0.000001303 -0.000001854 -0.000000977 38 1 -0.000001224 -0.000000677 -0.000000203 39 1 0.000001372 0.000001909 0.000001002 40 1 0.000001300 0.000000724 0.000000180 41 1 0.000001445 0.000001842 0.000000911 42 1 0.000001347 0.000001143 0.000000516 43 1 0.000000136 -0.000000816 -0.000000545 44 1 -0.000001862 -0.000000981 -0.000000447 45 1 -0.000001711 -0.000000537 -0.000000026 46 1 0.000002699 -0.000000441 -0.000000776 47 1 0.000002699 -0.000001981 -0.000001743 48 1 0.000002601 -0.000000963 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000056 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= -4.55D-12 DEPred=-1.48D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00243 0.00295 0.00336 0.00510 0.00723 Eigenvalues --- 0.00886 0.00977 0.01518 0.01629 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02158 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02243 0.02292 0.02340 0.02458 Eigenvalues --- 0.02494 0.02624 0.03200 0.03481 0.04681 Eigenvalues --- 0.04843 0.04938 0.05277 0.05541 0.05580 Eigenvalues --- 0.05642 0.06073 0.06418 0.06867 0.07263 Eigenvalues --- 0.07407 0.08436 0.08577 0.09376 0.12793 Eigenvalues --- 0.15292 0.15720 0.15859 0.15934 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16012 0.16022 Eigenvalues --- 0.16057 0.16113 0.16187 0.17183 0.18631 Eigenvalues --- 0.19329 0.20806 0.21390 0.22014 0.22205 Eigenvalues --- 0.22803 0.22993 0.23467 0.23763 0.24031 Eigenvalues --- 0.24478 0.24756 0.24943 0.24974 0.25093 Eigenvalues --- 0.25252 0.25506 0.25832 0.25996 0.27901 Eigenvalues --- 0.28296 0.29223 0.29923 0.30293 0.30791 Eigenvalues --- 0.31979 0.33719 0.34389 0.34459 0.34591 Eigenvalues --- 0.34610 0.34844 0.34923 0.34992 0.35305 Eigenvalues --- 0.35367 0.35391 0.35424 0.35435 0.35473 Eigenvalues --- 0.35666 0.35921 0.36112 0.36709 0.37092 Eigenvalues --- 0.41117 0.41533 0.42306 0.42487 0.42978 Eigenvalues --- 0.43336 0.44088 0.45386 0.46506 0.46685 Eigenvalues --- 0.46831 0.47063 0.47351 0.47564 0.47807 Eigenvalues --- 0.48357 0.48569 0.49324 0.51686 0.52499 Eigenvalues --- 0.53603 0.54255 0.55085 0.56250 0.59586 Eigenvalues --- 0.63949 0.67503 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.47580345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43452442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.379625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463637 9.476475 0.054194 4 8 0 1.049205 8.394197 4.507267 5 7 0 1.083065 11.159941 5.095573 6 7 0 2.108605 10.875452 5.924747 7 7 0 2.701058 12.489800 4.454101 8 7 0 -0.529424 7.361500 6.476580 9 7 0 3.815004 4.264358 11.912642 10 6 0 3.051117 11.699777 5.501923 11 6 0 1.454273 12.114825 4.224519 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084110 9.167653 4.204791 14 6 0 -1.387659 8.321988 4.372563 15 6 0 -1.376610 7.099725 3.447345 16 6 0 -1.519676 7.874208 5.800049 17 6 0 -2.201420 7.296697 8.061922 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016112 4.736566 11.211094 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089850 6.417357 10.052413 22 6 0 0.857281 5.852927 10.892012 23 6 0 2.034552 5.316112 10.349396 24 6 0 2.251881 5.351120 8.964618 25 6 0 1.295173 5.914857 8.134207 26 6 0 0.062801 9.644540 2.768815 27 6 0 1.203588 9.323564 2.033322 28 6 0 1.350485 9.800575 0.738710 29 6 0 0.394067 10.599763 0.128401 30 6 0 -0.749451 10.926332 0.851615 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024326 11.735880 5.972626 33 1 0 0.793114 12.501566 3.462196 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242517 8.956700 4.125366 36 1 0 -2.739550 7.104380 8.979590 37 1 0 -0.985679 6.851915 10.484633 38 1 0 0.697500 5.832499 11.965096 39 1 0 3.163861 4.934746 8.549107 40 1 0 1.454592 5.937108 7.061523 41 1 0 1.972569 8.706202 2.480961 42 1 0 0.543262 10.955759 -0.885248 43 1 0 -1.529948 11.547878 0.425555 44 1 0 -0.974896 11.057107 4.874057 45 1 0 -0.276501 10.078918 6.177713 46 1 0 -0.498334 6.482901 3.651043 47 1 0 -2.273695 6.494702 3.601345 48 1 0 -1.346461 7.412723 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414209 3.858133 5.491406 2.827825 0.000000 6 N 5.917874 5.159315 6.045376 3.047656 1.349146 7 N 7.604109 5.268630 5.338134 4.416493 2.190414 8 N 2.553794 5.229299 7.394496 2.727036 4.351489 9 N 9.344855 12.619546 13.023639 8.918789 10.073976 10 C 7.198374 5.800426 5.913202 3.990470 2.080810 11 C 6.559022 3.966086 5.036995 3.753278 1.344743 12 C 4.052472 3.005790 5.794371 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744804 3.802998 5.648886 2.946807 5.025138 16 C 1.735294 4.200162 7.172788 2.922469 4.250482 17 C 1.714943 6.302273 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293264 19 C 8.184122 11.505260 12.134594 7.885955 9.077224 20 C 3.979970 7.583785 9.424358 4.683584 5.987954 21 C 4.700469 8.667723 10.763033 5.996164 6.959748 22 C 6.075080 9.888216 11.539878 6.874580 7.862193 23 C 6.759610 10.151809 11.112332 6.676525 7.915701 24 C 6.290314 9.249868 9.821357 5.529442 7.076584 25 C 4.973015 7.936102 8.907135 4.400264 6.065410 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647255 3.572700 28 C 7.602492 4.082157 1.346369 4.033694 4.571832 29 C 7.848439 3.620342 2.355929 4.946533 5.045921 30 C 6.926562 2.346919 3.614125 4.796943 4.628593 31 C 5.593915 1.355657 4.073110 3.684525 3.622358 32 H 7.993138 6.874630 6.524454 4.708022 3.122810 33 H 6.729291 3.345980 4.853483 4.245967 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236519 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451057 7.214416 10.600126 6.001663 6.793051 37 H 4.426903 8.677652 11.295139 6.499869 7.202830 38 H 6.776671 10.749578 12.580437 7.893365 8.701761 39 H 7.115665 9.692848 9.658218 5.725037 7.416850 40 H 4.911200 7.321499 7.915045 3.567330 5.592939 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887260 4.508548 2.599744 5.991394 6.008602 43 H 7.368475 2.559788 4.514127 5.766984 5.365389 44 H 4.108782 2.313045 6.128049 3.364909 2.072402 45 H 3.472709 3.844659 6.735635 2.717751 2.046475 46 H 4.221847 4.646618 5.538238 2.604044 5.144142 47 H 3.518547 4.379326 6.626882 3.933248 5.938435 48 H 4.646060 3.475217 4.927556 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389515 0.000000 9 N 9.081479 11.159239 7.616897 0.000000 10 C 1.321597 1.358164 5.708842 9.847147 0.000000 11 C 2.203400 1.322040 5.621471 11.238778 2.086609 12 C 2.430482 3.595003 3.343613 9.958940 3.466748 13 C 3.268459 4.342347 2.936242 9.932591 4.233657 14 C 4.599274 5.839085 2.466981 10.019225 5.691014 15 C 5.704416 6.833289 3.156345 10.327315 6.707200 16 C 4.710355 6.397646 1.304286 8.879956 5.967915 17 C 5.995941 8.001186 2.305011 7.760186 7.316409 18 C 5.206650 7.320444 1.376170 6.856125 6.510840 19 C 8.151990 10.289259 6.471223 1.163349 9.004563 20 C 5.574094 7.803861 2.454857 5.389471 6.796523 21 C 6.461071 8.718075 3.724408 4.831536 7.646999 22 C 7.173931 9.428377 4.867729 3.509040 8.249340 23 C 7.105580 9.309164 5.075066 2.592284 8.079763 24 C 6.307106 8.456198 4.238823 3.509309 7.275609 25 C 5.490983 7.664827 2.858262 4.832212 6.593752 26 C 3.957318 4.230378 4.394374 11.253221 4.541356 27 C 4.286094 4.257656 5.157089 11.402458 4.592488 28 C 5.350242 4.781225 6.512012 12.711425 5.402529 29 C 6.050890 5.254153 7.185997 13.809725 6.094644 30 C 5.823036 5.227653 6.663083 13.695345 6.055403 31 C 4.846142 4.735504 5.331357 12.482888 5.329154 32 H 2.100622 2.150663 6.334494 9.547317 1.081666 33 H 3.230931 2.150410 6.103761 12.181685 3.146732 34 H 3.242909 4.991482 1.871943 8.084204 4.357459 35 H 5.084451 6.085212 3.317764 10.924894 6.118982 36 H 6.859858 8.892863 3.349003 7.722092 8.169679 37 H 6.823196 9.041300 4.065998 5.637484 8.038960 38 H 7.994274 10.234694 5.828121 3.490079 9.040855 39 H 6.579728 8.605935 4.881072 3.490956 7.420491 40 H 5.109523 7.161710 2.511448 5.648274 6.179773 41 H 4.072322 4.328925 4.902363 10.586839 4.387592 42 H 6.988045 5.959699 8.262316 14.807605 6.902091 43 H 6.628147 5.917585 7.425746 14.614081 6.839498 44 H 3.262656 3.967570 4.052659 10.891569 4.125047 45 H 2.527289 4.201077 2.745479 9.134492 3.762568 46 H 5.591097 6.853017 2.959149 9.580232 6.575724 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028988 6.810040 4.157531 11.270975 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732628 4.781310 3.914690 4.691847 18 C 6.619402 4.331683 4.226573 3.661959 4.345280 19 C 10.280577 8.883284 8.850660 8.888980 9.228019 20 C 7.320897 5.299317 5.225560 4.916103 5.463686 21 C 8.295168 6.323278 6.462108 6.129652 6.763749 22 C 9.166418 7.399296 7.522801 7.323881 7.871966 23 C 9.169152 7.597750 7.555082 7.514610 7.902887 24 C 8.297736 6.772571 6.532896 6.569573 6.831096 25 C 7.331479 5.582443 5.284261 5.209783 5.523497 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557432 3.558753 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494177 5.048796 4.347016 5.135729 5.138185 30 C 4.200642 4.366721 3.844402 4.425719 4.666268 31 C 3.551998 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157546 6.595790 7.552555 33 H 1.080664 2.847614 3.526463 4.801396 5.821323 34 H 4.364516 2.663456 1.921355 2.472201 3.049018 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081052 5.685928 5.840133 4.953269 5.697663 37 H 8.534671 6.468519 6.753657 6.299215 7.052494 38 H 9.997843 8.253958 8.482717 8.257845 8.857758 39 H 8.554431 7.242211 6.880399 7.045089 7.164565 40 H 6.797997 5.117187 4.578748 4.582200 4.735997 41 H 3.863590 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093941 5.431337 6.189490 6.109523 43 H 4.864065 5.049450 4.694523 5.099557 5.379664 44 H 2.727916 1.090509 2.193503 2.811183 4.225844 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129100 8.515566 7.875227 11.751141 8.693059 29 C 6.577131 8.977056 8.523975 12.809304 9.494952 30 C 5.864786 8.201889 7.933823 12.641656 9.044853 31 C 4.514004 6.830158 6.574578 11.406430 7.713090 32 H 6.758569 7.926626 7.031017 8.800479 7.105348 33 H 5.676883 7.564083 7.156315 11.192959 8.008632 34 H 2.412663 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567568 43 H 6.510080 8.765700 8.639046 13.542100 9.826070 44 H 3.359330 5.080111 4.953213 9.799766 6.063427 45 H 2.559074 3.872506 3.486170 8.044684 4.415593 46 H 2.756284 4.797772 4.168815 8.517945 5.050223 47 H 2.702939 4.532677 4.420993 9.432994 5.596842 48 H 3.435156 5.726845 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949207 7.849427 6.649565 27 C 8.626984 9.520590 9.268617 8.057425 6.989169 28 C 10.013281 10.904894 10.627495 9.395517 8.354355 29 C 10.780200 11.772949 11.622259 10.444063 9.319510 30 C 10.267454 11.363564 11.376867 10.291346 9.073672 31 C 8.911886 10.034646 10.110763 9.076603 7.823991 32 H 7.864972 8.296967 8.020520 7.270402 6.782700 33 H 9.012668 9.970490 10.030226 9.139667 8.091012 34 H 5.029853 5.920564 5.767981 4.661206 3.470833 35 H 6.797950 8.064096 8.383660 7.524505 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567895 7.305642 6.341109 42 H 11.858767 12.839056 12.658863 11.460856 10.359857 43 H 11.003296 12.152285 12.248395 11.207927 9.956684 44 H 7.008992 8.164321 8.484995 7.726776 6.498041 45 H 5.334339 6.431879 6.740047 6.042485 4.861834 46 H 6.414725 7.393659 7.255677 6.089228 4.861904 47 H 6.811126 7.960447 8.092358 7.110086 5.798265 48 H 7.818086 8.910454 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507431 5.412388 6.187788 6.973128 7.047629 33 H 3.029312 3.508541 3.876002 3.858793 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272359 9.073401 10.446783 11.099622 10.461918 38 H 9.975274 10.539630 11.924922 12.764256 12.310575 39 H 8.075303 8.096904 9.379069 10.520098 10.510210 40 H 5.840332 6.067445 7.410477 8.422187 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330039 3.685502 4.786102 5.491260 5.257750 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363922 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985354 4.936085 0.000000 35 H 2.822181 7.099967 4.713908 3.478382 0.000000 36 H 7.829334 8.731703 8.488284 5.171523 5.219350 37 H 9.082462 8.325351 9.186799 5.558734 6.815427 38 H 10.966867 9.045848 10.806706 6.942823 8.936761 39 H 9.374325 7.323529 9.420927 4.961553 8.060678 40 H 7.073800 6.435447 7.515637 2.703086 5.604246 41 H 3.371247 5.057705 4.093741 3.176216 4.531420 42 H 3.392062 7.730255 4.620846 6.934220 6.071496 43 H 2.137771 7.852089 3.940473 6.552809 4.572807 44 H 2.797305 5.163313 2.684338 3.641834 2.564978 45 H 4.096396 4.613534 3.793063 2.552806 3.055604 46 H 4.260120 7.310129 6.158557 2.615639 3.063795 47 H 4.433352 8.529829 6.745894 3.862468 2.517341 48 H 3.079645 7.765020 5.621514 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732032 9.991636 7.243304 5.377520 42 H 11.087155 12.184146 13.834845 11.494660 9.442910 43 H 9.714902 11.114556 13.068592 11.478565 9.188269 44 H 5.966025 7.011585 8.965282 8.253400 6.074686 45 H 4.771268 5.428263 7.243932 6.627376 4.575193 46 H 5.814009 6.860877 8.424757 6.308684 3.967768 47 H 5.432701 7.011865 8.900497 7.515373 5.117017 48 H 6.732083 8.111646 9.907446 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523850 6.455177 6.092782 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188442 4.586214 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678956098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134893023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000028 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3201 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2252 853. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000292 -0.000002988 -0.000001900 2 9 -0.000000503 -0.000001584 -0.000000913 3 9 0.000002121 0.000002622 0.000001289 4 8 0.000000636 0.000000754 0.000000408 5 7 -0.000001920 0.000000603 0.000000928 6 7 -0.000002401 0.000001530 0.000001196 7 7 -0.000002719 0.000002252 0.000001856 8 7 0.000000357 -0.000000888 -0.000000606 9 7 0.000000098 0.000001977 0.000001204 10 6 -0.000002716 0.000002223 0.000002027 11 6 -0.000002543 0.000001017 0.000001143 12 6 -0.000001347 -0.000000228 0.000000050 13 6 0.000000070 -0.000000194 -0.000000107 14 6 0.000000803 -0.000001234 -0.000000991 15 6 0.000002259 -0.000001190 -0.000001188 16 6 0.000000463 -0.000001656 -0.000001021 17 6 -0.000000302 -0.000002570 -0.000001507 18 6 0.000000103 -0.000001397 -0.000000989 19 6 0.000000249 0.000001320 0.000001017 20 6 0.000000011 -0.000000667 -0.000000492 21 6 -0.000000703 -0.000001087 -0.000000563 22 6 -0.000000846 -0.000000315 -0.000000077 23 6 0.000000101 0.000000689 0.000000353 24 6 0.000000798 0.000001120 0.000000436 25 6 0.000000729 0.000000463 0.000000122 26 6 0.000000525 0.000000171 -0.000000028 27 6 0.000001100 0.000001258 0.000000663 28 6 0.000001505 0.000001580 0.000000711 29 6 0.000001113 0.000000868 0.000000334 30 6 0.000000394 -0.000000212 -0.000000155 31 6 0.000000230 -0.000000564 -0.000000399 32 1 -0.000002979 0.000003062 0.000002496 33 1 -0.000002280 0.000000708 0.000000826 34 1 0.000000532 0.000000494 0.000000138 35 1 0.000000368 -0.000001988 -0.000001325 36 1 -0.000000746 -0.000003137 -0.000001873 37 1 -0.000001292 -0.000001922 -0.000000956 38 1 -0.000001234 -0.000000712 -0.000000187 39 1 0.000001410 0.000001936 0.000000985 40 1 0.000001353 0.000000704 0.000000250 41 1 0.000001455 0.000001851 0.000000908 42 1 0.000001373 0.000001147 0.000000467 43 1 0.000000158 -0.000000810 -0.000000549 44 1 -0.000001826 -0.000001042 -0.000000290 45 1 -0.000001713 -0.000000643 -0.000000139 46 1 0.000002716 -0.000000425 -0.000000757 47 1 0.000002737 -0.000001922 -0.000001717 48 1 0.000002595 -0.000000971 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001347 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 0.000000041 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= -2.77D-11 DEPred=-1.38D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00280 0.00321 0.00458 0.00818 Eigenvalues --- 0.00883 0.00984 0.01521 0.01627 0.01657 Eigenvalues --- 0.01815 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02346 0.02464 Eigenvalues --- 0.02494 0.02598 0.03201 0.03480 0.04678 Eigenvalues --- 0.04847 0.04934 0.05283 0.05546 0.05594 Eigenvalues --- 0.05643 0.06082 0.06399 0.06897 0.07364 Eigenvalues --- 0.07433 0.08483 0.08591 0.09387 0.12810 Eigenvalues --- 0.15400 0.15763 0.15863 0.15955 0.15991 Eigenvalues --- 0.15999 0.16002 0.16006 0.16014 0.16022 Eigenvalues --- 0.16066 0.16108 0.16207 0.17272 0.18590 Eigenvalues --- 0.19423 0.20743 0.21473 0.22023 0.22186 Eigenvalues --- 0.22747 0.22992 0.23475 0.23759 0.24044 Eigenvalues --- 0.24480 0.24752 0.24951 0.24978 0.25091 Eigenvalues --- 0.25231 0.25527 0.25844 0.25994 0.27998 Eigenvalues --- 0.28302 0.29222 0.29914 0.30291 0.30754 Eigenvalues --- 0.31976 0.33723 0.34403 0.34458 0.34606 Eigenvalues --- 0.34613 0.34851 0.34918 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35422 0.35430 0.35474 Eigenvalues --- 0.35666 0.35920 0.36113 0.36737 0.37100 Eigenvalues --- 0.41311 0.41578 0.42293 0.42539 0.42998 Eigenvalues --- 0.43432 0.44218 0.45389 0.46468 0.46664 Eigenvalues --- 0.46832 0.47052 0.47336 0.47593 0.47808 Eigenvalues --- 0.48360 0.48652 0.49308 0.51686 0.52552 Eigenvalues --- 0.53739 0.54282 0.54954 0.56257 0.59690 Eigenvalues --- 0.64239 0.67557 1.26092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.22486024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33304410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13811 D30 0.94436 -0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 -0.00000 0.00000 -0.00001 -0.00001 3.06664 D32 -1.10344 -0.00000 0.00000 -0.00001 -0.00001 -1.10345 D33 3.06524 -0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09565 0.00000 0.00000 -0.00001 -0.00001 -1.09565 D35 1.01744 -0.00000 0.00000 -0.00001 -0.00001 1.01744 D36 -1.11974 -0.00000 0.00000 -0.00001 -0.00001 -1.11974 D37 1.00256 0.00000 0.00000 -0.00001 -0.00001 1.00255 D38 3.11565 -0.00000 0.00000 -0.00001 -0.00001 3.11565 D39 -1.04043 0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 0.00000 0.00000 -1.03520 D44 1.03097 0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03262 -0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 -1.06504 -0.00000 0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.391095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706260 2 9 0 -2.014386 10.796729 2.824222 3 9 0 2.463614 9.476452 0.054175 4 8 0 1.049205 8.394204 4.507264 5 7 0 1.083075 11.159937 5.095576 6 7 0 2.108598 10.875454 5.924772 7 7 0 2.701088 12.489775 4.454111 8 7 0 -0.529422 7.361508 6.476581 9 7 0 3.815006 4.264366 11.912646 10 6 0 3.051123 11.699766 5.501952 11 6 0 1.454304 12.114805 4.224513 12 6 0 -0.144476 10.404093 5.144574 13 6 0 -0.084111 9.167659 4.204789 14 6 0 -1.387660 8.321996 4.372564 15 6 0 -1.376615 7.099732 3.447346 16 6 0 -1.519675 7.874215 5.800050 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888163 7.035731 7.764610 19 6 0 3.016115 4.736573 11.211096 20 6 0 0.111777 6.450669 8.664173 21 6 0 -0.089867 6.417321 10.052409 22 6 0 0.857263 5.852894 10.892009 23 6 0 2.034555 5.316118 10.349398 24 6 0 2.251903 5.351164 8.964623 25 6 0 1.295194 5.914899 8.134212 26 6 0 0.062797 9.644542 2.768810 27 6 0 1.203577 9.323557 2.033312 28 6 0 1.350468 9.800561 0.738696 29 6 0 0.394051 10.599752 0.128391 30 6 0 -0.749461 10.926330 0.851610 31 6 0 -0.894101 10.448240 2.145014 32 1 0 4.024324 11.735869 5.972671 33 1 0 0.793162 12.501538 3.462172 34 1 0 0.850100 7.942049 5.352277 35 1 0 -2.242518 8.956709 4.125369 36 1 0 -2.739553 7.104376 8.979586 37 1 0 -0.985713 6.851848 10.484628 38 1 0 0.697466 5.832435 11.965090 39 1 0 3.163899 4.934821 8.549115 40 1 0 1.454629 5.937179 7.061530 41 1 0 1.972557 8.706193 2.480949 42 1 0 0.543242 10.955743 -0.885261 43 1 0 -1.529957 11.547879 0.425552 44 1 0 -0.974888 11.057121 4.874053 45 1 0 -0.276503 10.078924 6.177709 46 1 0 -0.498338 6.482908 3.651042 47 1 0 -2.273700 6.494709 3.601352 48 1 0 -1.346470 7.412728 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733746 5.428515 0.000000 4 O 4.622002 4.241502 4.796021 0.000000 5 N 5.414213 3.858138 5.491423 2.827816 0.000000 6 N 5.917866 5.159322 6.045423 3.047663 1.349146 7 N 7.604113 5.268647 5.338159 4.416475 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351481 9 N 9.344856 12.619549 13.023649 8.918795 10.073966 10 C 7.198369 5.800439 5.913252 3.990466 2.080810 11 C 6.559033 3.966100 5.036995 3.753255 1.344743 12 C 4.052479 3.005787 5.794378 2.422952 1.442423 13 C 4.016682 2.878505 4.879944 1.405037 2.474873 14 C 2.853981 2.985708 5.900302 2.441653 3.831604 15 C 3.744800 3.803002 5.648873 2.946809 5.025138 16 C 1.735293 4.200164 7.172784 2.922469 4.250478 17 C 1.714943 6.302277 9.520392 4.940310 5.874670 18 C 2.541743 6.310382 8.754561 4.026058 5.293260 19 C 8.184124 11.505263 12.134603 7.885959 9.077215 20 C 3.979970 7.583787 9.424360 4.683587 5.987948 21 C 4.700468 8.667737 10.763049 5.996181 6.959770 22 C 6.075079 9.888228 11.539895 6.874595 7.862209 23 C 6.759611 10.151811 11.112339 6.676530 7.915692 24 C 6.290316 9.249860 9.821349 5.529432 7.076548 25 C 4.973017 7.936093 8.907124 4.400251 6.065371 26 C 5.254805 2.375982 3.627867 2.357662 2.958248 27 C 6.423554 3.626439 2.351181 2.647257 3.572712 28 C 7.602489 4.082157 1.346369 4.033696 4.571849 29 C 7.848437 3.620342 2.355929 4.946534 5.045938 30 C 6.926561 2.346919 3.614125 4.796944 4.628608 31 C 5.593917 1.355657 4.073110 3.684525 3.622369 32 H 7.993127 6.874644 6.524521 4.708023 3.122810 33 H 6.729310 3.345994 4.853452 4.245936 2.133530 34 H 4.077172 4.769228 5.746974 0.978843 3.236507 35 H 2.858949 2.265105 6.244392 3.361204 4.105495 36 H 2.451055 7.214419 10.600125 6.001667 6.793055 37 H 4.426901 8.677677 11.295165 6.499895 7.202875 38 H 6.776669 10.749596 12.580462 7.893386 8.701793 39 H 7.115668 9.692832 9.658199 5.725017 7.416794 40 H 4.911206 7.321480 7.915020 3.567298 5.592874 41 H 6.561675 4.514852 2.593004 2.248526 3.694362 42 H 8.887257 4.508549 2.599744 5.991395 6.008621 43 H 7.368476 2.559788 4.514127 5.766985 5.365404 44 H 4.108797 2.313043 6.128053 3.364909 2.072403 45 H 3.472711 3.844652 6.735642 2.717751 2.046474 46 H 4.221843 4.646621 5.538224 2.604046 5.144138 47 H 3.518538 4.379332 6.626869 3.933249 5.938434 48 H 4.646055 3.475221 4.927543 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389500 0.000000 9 N 9.081462 11.159208 7.616899 0.000000 10 C 1.321597 1.358164 5.708825 9.847116 0.000000 11 C 2.203400 1.322040 5.621460 11.238759 2.086609 12 C 2.430480 3.595003 3.343613 9.958943 3.466748 13 C 3.268467 4.342344 2.936243 9.932596 4.233661 14 C 4.599274 5.839084 2.466981 10.019228 5.691014 15 C 5.704422 6.833287 3.156347 10.327319 6.707204 16 C 4.710346 6.397639 1.304286 8.879958 5.967905 17 C 5.995930 8.001184 2.305011 7.760187 7.316397 18 C 5.206636 7.320432 1.376170 6.856126 6.510823 19 C 8.151973 10.289229 6.471225 1.163349 9.004532 20 C 5.574078 7.803843 2.454857 5.389472 6.796501 21 C 6.461083 8.718089 3.724412 4.831536 7.647006 22 C 7.173938 9.428383 4.867732 3.509041 8.249342 23 C 7.105562 9.309137 5.075067 2.592284 8.079734 24 C 6.307060 8.456137 4.238822 3.509310 7.275547 25 C 5.490934 7.664768 2.858259 4.832212 6.593691 26 C 3.957340 4.230387 4.394375 11.253226 4.541377 27 C 4.286130 4.257668 5.157089 11.402465 4.592521 28 C 5.350283 4.781250 6.512011 12.711434 5.402574 29 C 6.050927 5.254185 7.185997 13.809733 6.094688 30 C 5.823063 5.227682 6.663083 13.695351 6.055437 31 C 4.846162 4.735523 5.331358 12.482893 5.329178 32 H 2.100622 2.150664 6.334474 9.547276 1.081666 33 H 3.230931 2.150410 6.103752 12.181669 3.146732 34 H 3.242905 4.991460 1.871943 8.084210 4.357446 35 H 5.084451 6.085217 3.317764 10.924896 6.118985 36 H 6.859846 8.892864 3.349004 7.722095 8.169668 37 H 6.823230 9.041342 4.066005 5.637482 8.038994 38 H 7.994297 10.234720 5.828126 3.490079 9.040875 39 H 6.579662 8.605846 4.881069 3.490958 7.420404 40 H 5.109448 7.161621 2.511442 5.648274 6.179684 41 H 4.072360 4.328928 4.902362 10.586848 4.387623 42 H 6.988085 5.959736 8.262315 14.807613 6.902139 43 H 6.628171 5.917617 7.425747 14.614086 6.839532 44 H 3.262652 3.967575 4.052664 10.891574 4.125047 45 H 2.527280 4.201076 2.745476 9.134498 3.762562 46 H 5.591103 6.853007 2.959151 9.580238 6.575724 47 H 6.617684 7.836870 3.472865 10.541555 7.684961 48 H 6.029001 6.810043 4.157533 11.270981 6.880180 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324572 1.554223 0.000000 14 C 4.741738 2.544924 1.562861 0.000000 15 C 5.811114 3.913765 2.553549 1.532997 0.000000 16 C 5.413822 2.953151 2.505734 1.501883 2.481030 17 C 7.162694 4.732636 4.781314 3.914690 4.691843 18 C 6.619398 4.331689 4.226576 3.661960 4.345279 19 C 10.280559 8.883288 8.850664 8.888982 9.228022 20 C 7.320888 5.299322 5.225564 4.916105 5.463687 21 C 8.295189 6.323305 6.462125 6.129657 6.763746 22 C 9.166433 7.399318 7.522816 7.323886 7.871964 23 C 9.169135 7.597753 7.555086 7.514612 7.902890 24 C 8.297689 6.772555 6.532887 6.569572 6.831103 25 C 7.331432 5.582423 5.284250 5.209781 5.523504 26 C 3.187093 2.502825 1.520208 2.534754 3.001396 27 C 3.557427 3.558758 2.529379 3.631768 3.688128 28 C 4.185381 4.691574 3.804258 4.784192 4.697685 29 C 4.494189 5.048801 4.347016 5.135725 5.138178 30 C 4.200658 4.366724 3.844402 4.425717 4.666265 31 C 3.552008 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454017 5.157552 6.595790 7.552561 33 H 1.080664 2.847616 3.526448 4.801393 5.821311 34 H 4.364494 2.663454 1.921354 2.472200 3.049020 35 H 4.863116 2.745083 2.170145 1.093045 2.158209 36 H 8.081062 5.685937 5.840137 4.953268 5.697657 37 H 8.534720 6.468563 6.753684 6.299224 7.052488 38 H 9.997875 8.253991 8.482739 8.257852 8.857754 39 H 8.554359 7.242181 6.880382 7.045085 7.164576 40 H 6.797921 5.117147 4.578722 4.582194 4.736011 41 H 3.863577 3.802577 2.722950 3.875161 3.838176 42 H 5.318199 6.093947 5.431337 6.189485 6.109514 43 H 4.864085 5.049452 4.694523 5.099556 5.379662 44 H 2.727924 1.090509 2.193505 2.811188 4.225850 45 H 3.309906 1.091116 2.181704 2.753183 4.188163 46 H 5.988317 4.210885 2.772384 2.166502 1.092398 47 H 6.772873 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233593 2.815847 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716932 3.032161 2.500746 3.716799 1.403201 22 C 5.971902 4.410160 3.771769 2.451250 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797189 24 C 5.532188 4.942879 3.760028 2.451200 2.424731 25 C 4.148580 3.760438 2.481918 3.717154 1.402991 26 C 3.850544 6.217401 5.715613 10.202080 6.705112 27 C 4.868780 7.214311 6.515927 10.419090 7.308477 28 C 6.129097 8.515566 7.875228 11.751149 8.693061 29 C 6.577129 8.977056 8.523976 12.809310 9.494954 30 C 5.864784 8.201890 7.933824 12.641661 9.044856 31 C 4.514005 6.830160 6.574581 11.406435 7.713093 32 H 6.758557 7.926608 7.030994 8.800438 7.105319 33 H 5.676883 7.564098 7.156317 11.192945 8.008627 34 H 2.412662 4.131637 3.108427 7.020858 3.706479 35 H 2.121050 4.272443 4.332264 9.781119 5.694179 36 H 3.491447 1.081057 2.215519 6.611644 2.942261 37 H 4.824481 2.746879 2.727971 4.584405 2.163212 38 H 6.862383 5.077631 4.648244 2.673116 3.409003 39 H 6.175213 5.882385 4.631250 2.673440 3.409763 40 H 3.766952 4.026880 2.681383 4.593319 2.152995 41 H 4.889203 7.110274 6.236284 9.646883 6.839748 42 H 7.644922 10.048574 9.603941 13.824436 10.567570 43 H 6.510080 8.765702 8.639048 13.542105 9.826073 44 H 3.359338 5.080125 4.953223 9.799772 6.063435 45 H 2.559071 3.872512 3.486174 8.044690 4.415598 46 H 2.756284 4.797769 4.168815 8.517950 5.050224 47 H 2.702937 4.532668 4.420988 9.432995 5.596838 48 H 3.435156 5.726841 5.396892 10.189285 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403058 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968003 8.999674 8.949212 7.849419 6.649555 27 C 8.627000 9.520606 9.268623 8.057417 6.989158 28 C 10.013297 10.904911 10.627501 9.395509 8.354345 29 C 10.780216 11.772965 11.622264 10.444055 9.319500 30 C 10.267470 11.363579 11.376871 10.291338 9.073662 31 C 8.911902 10.034660 10.110767 9.076596 7.823981 32 H 7.864972 8.296960 8.020481 7.270330 6.782632 33 H 9.012694 9.970509 10.030213 9.139624 8.090970 34 H 5.029868 5.920578 5.767985 4.661199 3.470822 35 H 6.797955 8.064101 8.383662 7.524503 6.151328 36 H 2.940039 4.261532 5.278860 5.290426 4.290536 37 H 1.085434 2.135516 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144952 1.084694 41 H 8.174322 8.951598 8.567901 7.305633 6.341098 42 H 11.858783 12.839072 12.658868 11.460848 10.359847 43 H 11.003311 12.152299 12.248399 11.207920 9.956675 44 H 7.009021 8.164346 8.485001 7.726764 6.498026 45 H 5.334367 6.431904 6.740052 6.042470 4.861815 46 H 6.414722 7.393657 7.255681 6.089238 4.861914 47 H 6.811113 7.960436 8.092358 7.110096 5.798276 48 H 7.818085 8.910454 8.888924 7.764457 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507456 5.412431 6.187844 6.973181 7.047670 33 H 3.029292 3.508510 3.875976 3.858779 3.417017 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048068 5.009110 5.062304 4.101966 36 H 7.271818 8.289980 9.586968 10.019021 9.199554 37 H 8.272385 9.073428 10.446810 11.099648 10.461943 38 H 9.975296 10.539654 11.924946 12.764279 12.310597 39 H 8.075285 8.096886 9.379051 10.520081 10.510193 40 H 5.840307 6.067419 7.410452 8.422164 8.265153 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960291 4.030877 45 H 3.453172 4.465114 5.683958 6.108613 5.413789 46 H 3.330036 3.685493 4.786091 5.491251 5.257745 47 H 4.009213 4.748956 5.679617 6.002477 5.433566 48 H 2.665093 3.207616 3.966942 4.283546 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363949 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985344 4.936059 0.000000 35 H 2.822180 7.099969 4.713915 3.478380 0.000000 36 H 7.829335 8.731684 8.488303 5.171525 5.219349 37 H 9.082488 8.325377 9.186854 5.558757 6.815437 38 H 10.966888 9.045861 10.806743 6.942842 8.936768 39 H 9.374308 7.323431 9.420859 4.961537 8.060673 40 H 7.073778 6.435352 7.515566 2.703055 5.604240 41 H 3.371247 5.057747 4.093704 3.176216 4.531416 42 H 3.392061 7.730315 4.620836 6.934220 6.071491 43 H 2.137772 7.852128 3.940484 6.552809 4.572805 44 H 2.797305 5.163311 2.684353 3.641833 2.564984 45 H 4.096394 4.613526 3.793070 2.552804 3.055598 46 H 4.260118 7.310133 6.158535 2.615642 3.063795 47 H 4.433353 8.529831 6.745888 3.862468 2.517341 48 H 3.079645 7.765036 5.621502 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726962 2.462532 0.000000 39 H 6.304206 4.963918 4.307886 0.000000 40 H 4.757358 4.302266 4.962778 2.477747 0.000000 41 H 8.185480 8.732058 9.991660 7.243285 5.377491 42 H 11.087154 12.184172 13.834869 11.494642 9.442887 43 H 9.714902 11.114581 13.068613 11.478549 9.188249 44 H 5.966040 7.011633 8.965317 8.253374 6.074654 45 H 4.771275 5.428311 7.243968 6.627347 4.575152 46 H 5.814005 6.860871 8.424753 6.308698 3.967787 47 H 5.432690 7.011844 8.900481 7.515390 5.117042 48 H 6.732078 8.111644 9.907444 8.018080 5.634637 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956903 4.509779 0.000000 45 H 4.539680 7.164240 6.067642 1.773169 0.000000 46 H 3.523839 6.455168 6.092779 4.758811 4.400522 47 H 4.916977 6.925725 6.014430 4.911444 4.844895 48 H 3.563071 5.188432 4.586212 4.420228 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675316638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131253976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000032 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3459. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3459. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2434 579. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000166 -0.000003079 -0.000001842 2 9 -0.000000412 -0.000001615 -0.000000996 3 9 0.000002234 0.000002621 0.000001214 4 8 0.000000642 0.000000787 0.000000087 5 7 -0.000002255 0.000000958 0.000000634 6 7 -0.000001897 0.000001357 0.000001383 7 7 -0.000002873 0.000002054 0.000001836 8 7 0.000000306 -0.000000838 -0.000000668 9 7 0.000000038 0.000002020 0.000001143 10 6 -0.000002717 0.000002289 0.000002048 11 6 -0.000002379 0.000001165 0.000001292 12 6 -0.000001520 -0.000000681 -0.000000083 13 6 0.000000263 0.000000003 -0.000000209 14 6 0.000000711 -0.000001409 -0.000000879 15 6 0.000002348 -0.000000952 -0.000000966 16 6 0.000000386 -0.000001695 -0.000001216 17 6 -0.000000523 -0.000002461 -0.000001685 18 6 0.000000046 -0.000001433 -0.000000760 19 6 0.000000239 0.000001332 0.000000970 20 6 0.000000050 -0.000000701 -0.000000282 21 6 -0.000000724 -0.000000992 -0.000000730 22 6 -0.000000383 -0.000000516 -0.000000202 23 6 -0.000000172 0.000000806 0.000000485 24 6 0.000000767 0.000001090 0.000000585 25 6 0.000000764 0.000000350 0.000000141 26 6 0.000000450 0.000000181 0.000000140 27 6 0.000001370 0.000001248 0.000000455 28 6 0.000001184 0.000001612 0.000001011 29 6 0.000001207 0.000000877 0.000000268 30 6 0.000000601 -0.000000249 -0.000000293 31 6 -0.000000091 -0.000000465 -0.000000239 32 1 -0.000003000 0.000003080 0.000002451 33 1 -0.000002301 0.000000707 0.000000882 34 1 0.000000607 0.000000289 0.000000416 35 1 0.000000307 -0.000001954 -0.000001343 36 1 -0.000000589 -0.000003173 -0.000001859 37 1 -0.000001304 -0.000001848 -0.000000970 38 1 -0.000001217 -0.000000671 -0.000000224 39 1 0.000001357 0.000001909 0.000001007 40 1 0.000001302 0.000000718 0.000000160 41 1 0.000001443 0.000001840 0.000000917 42 1 0.000001342 0.000001143 0.000000530 43 1 0.000000130 -0.000000816 -0.000000541 44 1 -0.000001868 -0.000000972 -0.000000448 45 1 -0.000001705 -0.000000536 0.000000002 46 1 0.000002705 -0.000000441 -0.000000773 47 1 0.000002698 -0.000001984 -0.000001743 48 1 0.000002602 -0.000000956 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003173 RMS 0.000001349 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 0.000000065 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= 1.91D-11 DEPred=-1.39D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00251 0.00298 0.00358 0.00527 0.00762 Eigenvalues --- 0.00889 0.00982 0.01521 0.01628 0.01660 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02343 0.02459 Eigenvalues --- 0.02494 0.02628 0.03200 0.03479 0.04680 Eigenvalues --- 0.04848 0.04964 0.05281 0.05543 0.05593 Eigenvalues --- 0.05643 0.06074 0.06382 0.06879 0.06924 Eigenvalues --- 0.07430 0.08483 0.08581 0.09391 0.12810 Eigenvalues --- 0.15378 0.15755 0.15873 0.15941 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16063 0.16111 0.16206 0.17252 0.18601 Eigenvalues --- 0.19369 0.20824 0.21432 0.22021 0.22209 Eigenvalues --- 0.22764 0.22991 0.23473 0.23759 0.24041 Eigenvalues --- 0.24473 0.24754 0.24950 0.24973 0.25092 Eigenvalues --- 0.25240 0.25513 0.25842 0.25996 0.28003 Eigenvalues --- 0.28318 0.29217 0.29907 0.30293 0.30742 Eigenvalues --- 0.31972 0.33719 0.34411 0.34459 0.34606 Eigenvalues --- 0.34619 0.34845 0.34910 0.34997 0.35307 Eigenvalues --- 0.35367 0.35391 0.35423 0.35434 0.35476 Eigenvalues --- 0.35666 0.35921 0.36115 0.36720 0.37091 Eigenvalues --- 0.41293 0.41550 0.42310 0.42554 0.43011 Eigenvalues --- 0.43410 0.44218 0.45388 0.46523 0.46658 Eigenvalues --- 0.46838 0.47052 0.47334 0.47572 0.47808 Eigenvalues --- 0.48354 0.48613 0.49324 0.51644 0.52476 Eigenvalues --- 0.53671 0.54292 0.55019 0.56227 0.59650 Eigenvalues --- 0.64093 0.67418 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.15210017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51254661D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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-0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55462 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58911 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54021 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.796839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706261 2 9 0 -2.014386 10.796719 2.824219 3 9 0 2.463636 9.476473 0.054193 4 8 0 1.049205 8.394197 4.507267 5 7 0 1.083067 11.159941 5.095572 6 7 0 2.108607 10.875452 5.924745 7 7 0 2.701059 12.489800 4.454098 8 7 0 -0.529424 7.361501 6.476581 9 7 0 3.815004 4.264358 11.912643 10 6 0 3.051118 11.699777 5.501921 11 6 0 1.454274 12.114825 4.224517 12 6 0 -0.144478 10.404087 5.144577 13 6 0 -0.084110 9.167654 4.204792 14 6 0 -1.387660 8.321989 4.372564 15 6 0 -1.376611 7.099726 3.447345 16 6 0 -1.519676 7.874209 5.800050 17 6 0 -2.201420 7.296697 8.061922 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016112 4.736566 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089853 6.417351 10.052413 22 6 0 0.857278 5.852922 10.892012 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251883 5.351125 8.964619 25 6 0 1.295175 5.914862 8.134208 26 6 0 0.062801 9.644540 2.768815 27 6 0 1.203588 9.323563 2.033322 28 6 0 1.350484 9.800573 0.738709 29 6 0 0.394067 10.599762 0.128401 30 6 0 -0.749451 10.926332 0.851615 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024328 11.735880 5.972623 33 1 0 0.793115 12.501565 3.462195 34 1 0 0.850101 7.942041 5.352280 35 1 0 -2.242517 8.956702 4.125367 36 1 0 -2.739551 7.104379 8.979590 37 1 0 -0.985684 6.851905 10.484633 38 1 0 0.697495 5.832489 11.965096 39 1 0 3.163866 4.934756 8.549109 40 1 0 1.454597 5.937118 7.061524 41 1 0 1.972568 8.706201 2.480961 42 1 0 0.543262 10.955757 -0.885249 43 1 0 -1.529948 11.547878 0.425555 44 1 0 -0.974895 11.057108 4.874057 45 1 0 -0.276500 10.078919 6.177713 46 1 0 -0.498335 6.482902 3.651043 47 1 0 -2.273696 6.494703 3.601347 48 1 0 -1.346463 7.412724 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414211 3.858133 5.491406 2.827825 0.000000 6 N 5.917877 5.159315 6.045376 3.047656 1.349146 7 N 7.604111 5.268629 5.338134 4.416493 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351490 9 N 9.344855 12.619547 13.023639 8.918790 10.073977 10 C 7.198376 5.800425 5.913202 3.990470 2.080810 11 C 6.559024 3.966086 5.036995 3.753278 1.344743 12 C 4.052473 3.005790 5.794371 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744804 3.802998 5.648885 2.946807 5.025138 16 C 1.735294 4.200163 7.172788 2.922469 4.250482 17 C 1.714943 6.302275 9.520393 4.940308 5.874670 18 C 2.541743 6.310380 8.754561 4.026056 5.293265 19 C 8.184123 11.505261 12.134595 7.885955 9.077226 20 C 3.979970 7.583786 9.424358 4.683585 5.987955 21 C 4.700469 8.667726 10.763035 5.996167 6.959754 22 C 6.075080 9.888218 11.539879 6.874583 7.862197 23 C 6.759610 10.151810 11.112332 6.676526 7.915702 24 C 6.290314 9.249868 9.821355 5.529441 7.076581 25 C 4.973015 7.936101 8.907133 4.400263 6.065407 26 C 5.254805 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647255 3.572700 28 C 7.602492 4.082157 1.346370 4.033694 4.571832 29 C 7.848440 3.620342 2.355929 4.946533 5.045921 30 C 6.926563 2.346919 3.614125 4.796943 4.628593 31 C 5.593916 1.355657 4.073110 3.684525 3.622358 32 H 7.993141 6.874630 6.524453 4.708022 3.122810 33 H 6.729293 3.345979 4.853483 4.245966 2.133529 34 H 4.077172 4.769231 5.746973 0.978843 3.236519 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451056 7.214418 10.600126 6.001664 6.793054 37 H 4.426903 8.677657 11.295142 6.499873 7.202839 38 H 6.776671 10.749581 12.580440 7.893368 8.701768 39 H 7.115665 9.692846 9.658214 5.725034 7.416844 40 H 4.911201 7.321497 7.915041 3.567326 5.592932 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887260 4.508548 2.599744 5.991393 6.008602 43 H 7.368476 2.559787 4.514127 5.766984 5.365389 44 H 4.108784 2.313046 6.128049 3.364909 2.072402 45 H 3.472711 3.844659 6.735635 2.717751 2.046475 46 H 4.221846 4.646618 5.538237 2.604044 5.144141 47 H 3.518546 4.379327 6.626882 3.933248 5.938435 48 H 4.646059 3.475216 4.927556 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428497 6.389516 0.000000 9 N 9.081480 11.159241 7.616898 0.000000 10 C 1.321597 1.358164 5.708843 9.847149 0.000000 11 C 2.203400 1.322040 5.621471 11.238779 2.086609 12 C 2.430482 3.595003 3.343613 9.958940 3.466748 13 C 3.268459 4.342347 2.936242 9.932591 4.233657 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704416 6.833289 3.156345 10.327315 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967915 17 C 5.995944 8.001188 2.305011 7.760186 7.316411 18 C 5.206652 7.320445 1.376170 6.856125 6.510842 19 C 8.151992 10.289261 6.471223 1.163349 9.004565 20 C 5.574096 7.803863 2.454857 5.389471 6.796525 21 C 6.461078 8.718082 3.724408 4.831536 7.647006 22 C 7.173937 9.428383 4.867729 3.509041 8.249347 23 C 7.105581 9.309166 5.075066 2.592284 8.079765 24 C 6.307103 8.456195 4.238823 3.509310 7.275605 25 C 5.490979 7.664824 2.858261 4.832212 6.593748 26 C 3.957318 4.230377 4.394375 11.253221 4.541355 27 C 4.286093 4.257656 5.157089 11.402458 4.592487 28 C 5.350242 4.781225 6.512012 12.711426 5.402529 29 C 6.050890 5.254152 7.185998 13.809726 6.094643 30 C 5.823035 5.227652 6.663083 13.695346 6.055402 31 C 4.846142 4.735503 5.331357 12.482889 5.329154 32 H 2.100622 2.150663 6.334495 9.547319 1.081666 33 H 3.230931 2.150410 6.103761 12.181686 3.146732 34 H 3.242909 4.991481 1.871943 8.084205 4.357459 35 H 5.084451 6.085211 3.317764 10.924895 6.118982 36 H 6.859862 8.892866 3.349003 7.722092 8.169682 37 H 6.823206 9.041310 4.065999 5.637484 8.038971 38 H 7.994282 10.234703 5.828122 3.490079 9.040865 39 H 6.579721 8.605928 4.881071 3.490956 7.420484 40 H 5.109515 7.161702 2.511447 5.648274 6.179764 41 H 4.072322 4.328924 4.902363 10.586839 4.387592 42 H 6.988045 5.959698 8.262316 14.807605 6.902090 43 H 6.628147 5.917584 7.425747 14.614081 6.839498 44 H 3.262657 3.967570 4.052659 10.891569 4.125047 45 H 2.527290 4.201078 2.745479 9.134492 3.762568 46 H 5.591097 6.853016 2.959149 9.580233 6.575724 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028988 6.810039 4.157532 11.270976 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953151 2.505733 1.501883 2.481029 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619403 4.331684 4.226574 3.661960 4.345280 19 C 10.280579 8.883285 8.850660 8.888980 9.228019 20 C 7.320898 5.299318 5.225561 4.916104 5.463686 21 C 8.295173 6.323282 6.462110 6.129652 6.763749 22 C 9.166423 7.399299 7.522803 7.323882 7.871965 23 C 9.169153 7.597750 7.555083 7.514610 7.902887 24 C 8.297733 6.772569 6.532894 6.569572 6.831097 25 C 7.331475 5.582440 5.284259 5.209783 5.523498 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557432 3.558753 2.529378 3.631772 3.688135 28 C 4.185378 4.691568 3.804257 4.784197 4.697694 29 C 4.494177 5.048796 4.347016 5.135729 5.138185 30 C 4.200642 4.366722 3.844402 4.425719 4.666268 31 C 3.551997 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526463 4.801396 5.821322 34 H 4.364516 2.663456 1.921355 2.472201 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081055 5.685930 5.840134 4.953269 5.697662 37 H 8.534680 6.468526 6.753661 6.299216 7.052493 38 H 9.997850 8.253963 8.482721 8.257846 8.857758 39 H 8.554425 7.242207 6.880397 7.045088 7.164567 40 H 6.797990 5.117181 4.578745 4.582199 4.735999 41 H 3.863590 3.802571 2.722949 3.875166 3.838185 42 H 5.318185 6.093942 5.431337 6.189490 6.109522 43 H 4.864064 5.049451 4.694523 5.099557 5.379664 44 H 2.727916 1.090509 2.193503 2.811182 4.225844 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988330 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129100 8.515566 7.875228 11.751142 8.693059 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201890 7.933824 12.641657 9.044854 31 C 4.514005 6.830159 6.574579 11.406431 7.713090 32 H 6.758570 7.926629 7.031019 8.800481 7.105351 33 H 5.676883 7.564085 7.156316 11.192961 8.008633 34 H 2.412663 4.131635 3.108426 7.020853 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567569 43 H 6.510081 8.765701 8.639047 13.542101 9.826071 44 H 3.359330 5.080112 4.953214 9.799767 6.063428 45 H 2.559075 3.872508 3.486171 8.044685 4.415594 46 H 2.756284 4.797772 4.168815 8.517946 5.050223 47 H 2.702938 4.532676 4.420992 9.432994 5.596841 48 H 3.435155 5.726845 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949208 7.849426 6.649563 27 C 8.626986 9.520592 9.268618 8.057423 6.989167 28 C 10.013283 10.904896 10.627495 9.395515 8.354353 29 C 10.780202 11.772951 11.622259 10.444062 9.319509 30 C 10.267457 11.363566 11.376867 10.291345 9.073671 31 C 8.911889 10.034648 10.110764 9.076602 7.823990 32 H 7.864980 8.296974 8.020522 7.270398 6.782696 33 H 9.012673 9.970494 10.030227 9.139665 8.091009 34 H 5.029855 5.920566 5.767981 4.661205 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174307 8.951584 8.567895 7.305640 6.341107 42 H 11.858769 12.839058 12.658863 11.460855 10.359856 43 H 11.003298 12.152288 12.248396 11.207926 9.956683 44 H 7.008995 8.164325 8.484996 7.726774 6.498038 45 H 5.334343 6.431883 6.740047 6.042483 4.861832 46 H 6.414724 7.393659 7.255678 6.089229 4.861905 47 H 6.811124 7.960445 8.092358 7.110087 5.798266 48 H 7.818086 8.910454 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412388 6.187787 6.973127 7.047628 33 H 3.029312 3.508541 3.876002 3.858793 3.417016 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062308 4.101969 36 H 7.271817 8.289980 9.586968 10.019022 9.199554 37 H 8.272363 9.073405 10.446787 11.099626 10.461922 38 H 9.975277 10.539633 11.924925 12.764259 12.310579 39 H 8.075300 8.096901 9.379066 10.520096 10.510207 40 H 5.840328 6.067441 7.410473 8.422184 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330038 3.685501 4.786101 5.491259 5.257749 47 H 4.009214 4.748964 5.679626 6.002484 5.433570 48 H 2.665094 3.207623 3.966952 4.283554 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363922 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985354 4.936085 0.000000 35 H 2.822181 7.099967 4.713907 3.478382 0.000000 36 H 7.829335 8.731707 8.488286 5.171523 5.219350 37 H 9.082467 8.325363 9.186807 5.558737 6.815428 38 H 10.966870 9.045859 10.806713 6.942826 8.936762 39 H 9.374323 7.323521 9.420921 4.961551 8.060677 40 H 7.073797 6.435438 7.515630 2.703081 5.604245 41 H 3.371247 5.057704 4.093741 3.176215 4.531420 42 H 3.392062 7.730254 4.620846 6.934219 6.071496 43 H 2.137771 7.852088 3.940472 6.552809 4.572807 44 H 2.797306 5.163313 2.684338 3.641834 2.564978 45 H 4.096396 4.613535 3.793063 2.552806 3.055604 46 H 4.260119 7.310129 6.158556 2.615639 3.063795 47 H 4.433352 8.529829 6.745894 3.862468 2.517341 48 H 3.079645 7.765020 5.621514 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732035 9.991639 7.243301 5.377516 42 H 11.087155 12.184150 13.834848 11.494657 9.442906 43 H 9.714903 11.114560 13.068595 11.478563 9.188266 44 H 5.966027 7.011592 8.965287 8.253396 6.074681 45 H 4.771270 5.428271 7.243938 6.627371 4.575187 46 H 5.814008 6.860877 8.424756 6.308686 3.967771 47 H 5.432699 7.011862 8.900495 7.515375 5.117021 48 H 6.732082 8.111646 9.907446 8.018072 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523849 6.455176 6.092781 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911437 4.844900 48 H 3.563080 5.188441 4.586213 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678163509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134100454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000028 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000226 -0.000003011 -0.000001879 2 9 -0.000000515 -0.000001590 -0.000000885 3 9 0.000002094 0.000002631 0.000001310 4 8 0.000000640 0.000000712 0.000000456 5 7 -0.000002053 0.000000518 0.000000953 6 7 -0.000002383 0.000001539 0.000001284 7 7 -0.000002713 0.000002211 0.000002059 8 7 0.000000458 -0.000000881 -0.000000692 9 7 0.000000138 0.000001956 0.000001241 10 6 -0.000002666 0.000002316 0.000001786 11 6 -0.000002367 0.000001091 0.000001076 12 6 -0.000001396 -0.000000262 0.000000045 13 6 0.000000079 -0.000000203 -0.000000104 14 6 0.000000792 -0.000001252 -0.000000986 15 6 0.000002275 -0.000001200 -0.000001190 16 6 0.000000391 -0.000001620 -0.000001048 17 6 -0.000000357 -0.000002555 -0.000001519 18 6 0.000000004 -0.000001381 -0.000000930 19 6 0.000000064 0.000001423 0.000000854 20 6 0.000000033 -0.000000679 -0.000000476 21 6 -0.000000705 -0.000001082 -0.000000489 22 6 -0.000000760 -0.000000351 -0.000000105 23 6 0.000000179 0.000000647 0.000000408 24 6 0.000000811 0.000001096 0.000000553 25 6 0.000000784 0.000000429 0.000000103 26 6 0.000000488 0.000000186 -0.000000019 27 6 0.000001124 0.000001262 0.000000640 28 6 0.000001545 0.000001577 0.000000676 29 6 0.000001089 0.000000870 0.000000364 30 6 0.000000408 -0.000000213 -0.000000179 31 6 0.000000232 -0.000000556 -0.000000419 32 1 -0.000003022 0.000003043 0.000002493 33 1 -0.000002328 0.000000709 0.000000810 34 1 0.000000548 0.000000494 0.000000138 35 1 0.000000363 -0.000001981 -0.000001324 36 1 -0.000000731 -0.000003135 -0.000001886 37 1 -0.000001291 -0.000001905 -0.000000967 38 1 -0.000001239 -0.000000691 -0.000000207 39 1 0.000001377 0.000001936 0.000000974 40 1 0.000001337 0.000000700 0.000000228 41 1 0.000001459 0.000001848 0.000000910 42 1 0.000001375 0.000001148 0.000000467 43 1 0.000000165 -0.000000814 -0.000000547 44 1 -0.000001831 -0.000001024 -0.000000299 45 1 -0.000001711 -0.000000654 -0.000000133 46 1 0.000002710 -0.000000425 -0.000000758 47 1 0.000002736 -0.000001915 -0.000001715 48 1 0.000002595 -0.000000962 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 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= -2.00D-11 DEPred=-1.80D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.03086351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -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 0.000011 0.000004 NO Predicted change in Energy=-3.158489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014386 10.796722 2.824220 3 9 0 2.463627 9.476465 0.054185 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083070 11.159939 5.095575 6 7 0 2.108602 10.875451 5.924759 7 7 0 2.701074 12.489787 4.454107 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815006 4.264363 11.912644 10 6 0 3.051120 11.699769 5.501938 11 6 0 1.454289 12.114814 4.224517 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376613 7.099728 3.447345 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201420 7.296696 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736571 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089858 6.417339 10.052411 22 6 0 0.857272 5.852911 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251892 5.351143 8.964621 25 6 0 1.295183 5.914879 8.134210 26 6 0 0.062799 9.644541 2.768812 27 6 0 1.203583 9.323561 2.033317 28 6 0 1.350477 9.800569 0.738703 29 6 0 0.394060 10.599758 0.128396 30 6 0 -0.749456 10.926331 0.851612 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024326 11.735871 5.972649 33 1 0 0.793139 12.501553 3.462186 34 1 0 0.850100 7.942045 5.352279 35 1 0 -2.242518 8.956705 4.125368 36 1 0 -2.739552 7.104377 8.979588 37 1 0 -0.985696 6.851881 10.484631 38 1 0 0.697484 5.832468 11.965093 39 1 0 3.163880 4.934785 8.549111 40 1 0 1.454611 5.937144 7.061526 41 1 0 1.972563 8.706198 2.480956 42 1 0 0.543253 10.955752 -0.885254 43 1 0 -1.529952 11.547878 0.425554 44 1 0 -0.974892 11.057114 4.874053 45 1 0 -0.276504 10.078922 6.177710 46 1 0 -0.498337 6.482904 3.651042 47 1 0 -2.273698 6.494706 3.601348 48 1 0 -1.346467 7.412725 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414211 3.858136 5.491414 2.827820 0.000000 6 N 5.917870 5.159319 6.045399 3.047658 1.349146 7 N 7.604111 5.268640 5.338146 4.416484 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351484 9 N 9.344855 12.619547 13.023643 8.918791 10.073970 10 C 7.198371 5.800433 5.913226 3.990467 2.080810 11 C 6.559028 3.966095 5.036994 3.753267 1.344743 12 C 4.052476 3.005788 5.794373 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200163 7.172787 2.922469 4.250479 17 C 1.714943 6.302275 9.520393 4.940309 5.874668 18 C 2.541743 6.310380 8.754561 4.026057 5.293261 19 C 8.184123 11.505261 12.134598 7.885956 9.077218 20 C 3.979970 7.583786 9.424359 4.683585 5.987950 21 C 4.700469 8.667730 10.763041 5.996172 6.959758 22 C 6.075079 9.888222 11.539886 6.874587 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915695 24 C 6.290315 9.249864 9.821353 5.529436 7.076565 25 C 4.973016 7.936097 8.907129 4.400257 6.065389 26 C 5.254805 2.375982 3.627868 2.357661 2.958244 27 C 6.423556 3.626439 2.351181 2.647256 3.572706 28 C 7.602491 4.082157 1.346369 4.033695 4.571840 29 C 7.848439 3.620342 2.355929 4.946534 5.045929 30 C 6.926562 2.346919 3.614125 4.796943 4.628600 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993133 6.874638 6.524485 4.708021 3.122810 33 H 6.729302 3.345989 4.853468 4.245952 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236513 35 H 2.858949 2.265103 6.244395 3.361204 4.105494 36 H 2.451056 7.214418 10.600126 6.001665 6.793053 37 H 4.426902 8.677665 11.295152 6.499882 7.202852 38 H 6.776670 10.749587 12.580449 7.893375 8.701776 39 H 7.115666 9.692839 9.658208 5.725026 7.416820 40 H 4.911203 7.321489 7.915032 3.567314 5.592905 41 H 6.561677 4.514852 2.593004 2.248525 3.694357 42 H 8.887259 4.508549 2.599744 5.991394 6.008612 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108792 2.313043 6.128049 3.364909 2.072402 45 H 3.472710 3.844654 6.735638 2.717752 2.046474 46 H 4.221845 4.646619 5.538232 2.604045 5.144140 47 H 3.518542 4.379328 6.626877 3.933249 5.938434 48 H 4.646058 3.475218 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389506 0.000000 9 N 9.081468 11.159221 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847128 0.000000 11 C 2.203400 1.322040 5.621465 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268462 4.342346 2.936242 9.932593 4.233658 14 C 4.599273 5.839085 2.466981 10.019227 5.691014 15 C 5.704418 6.833288 3.156346 10.327317 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995935 8.001185 2.305011 7.760187 7.316402 18 C 5.206642 7.320437 1.376170 6.856126 6.510831 19 C 8.151980 10.289241 6.471224 1.163349 9.004545 20 C 5.574084 7.803851 2.454857 5.389471 6.796510 21 C 6.461076 8.718081 3.724410 4.831536 7.647001 22 C 7.173933 9.428378 4.867730 3.509041 8.249339 23 C 7.105569 9.309148 5.075067 2.592284 8.079746 24 C 6.307081 8.456165 4.238822 3.509310 7.275575 25 C 5.490956 7.664796 2.858260 4.832212 6.593719 26 C 3.957329 4.230383 4.394374 11.253223 4.541366 27 C 4.286111 4.257662 5.157089 11.402461 4.592503 28 C 5.350262 4.781237 6.512012 12.711429 5.402551 29 C 6.050908 5.254170 7.185997 13.809728 6.094665 30 C 5.823049 5.227669 6.663083 13.695348 6.055420 31 C 4.846152 4.735515 5.331357 12.482890 5.329167 32 H 2.100622 2.150663 6.334482 9.547292 1.081666 33 H 3.230931 2.150410 6.103757 12.181675 3.146732 34 H 3.242905 4.991470 1.871942 8.084207 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859852 8.892863 3.349004 7.722094 8.169673 37 H 6.823212 9.041320 4.066002 5.637483 8.038976 38 H 7.994284 10.234705 5.828124 3.490079 9.040863 39 H 6.579693 8.605888 4.881070 3.490957 7.420444 40 H 5.109483 7.161664 2.511445 5.648274 6.179725 41 H 4.072339 4.328925 4.902363 10.586842 4.387606 42 H 6.988065 5.959718 8.262316 14.807608 6.902115 43 H 6.628159 5.917603 7.425746 14.614083 6.839516 44 H 3.262655 3.967572 4.052662 10.891572 4.125047 45 H 2.527286 4.201077 2.745478 9.134496 3.762566 46 H 5.591099 6.853012 2.959150 9.580235 6.575724 47 H 6.617682 7.836871 3.472865 10.541555 7.684960 48 H 6.028994 6.810042 4.157532 11.270978 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619400 4.331686 4.226575 3.661960 4.345279 19 C 10.280566 8.883286 8.850662 8.888981 9.228021 20 C 7.320892 5.299319 5.225562 4.916104 5.463687 21 C 8.295177 6.323292 6.462116 6.129654 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169142 7.597751 7.555084 7.514611 7.902888 24 C 8.297711 6.772563 6.532891 6.569572 6.831100 25 C 7.331454 5.582433 5.284255 5.209782 5.523501 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557429 3.558755 2.529379 3.631770 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697691 29 C 4.494183 5.048798 4.347016 5.135728 5.138182 30 C 4.200651 4.366722 3.844401 4.425718 4.666267 31 C 3.552004 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157548 6.595789 7.552557 33 H 1.080664 2.847615 3.526457 4.801396 5.821318 34 H 4.364504 2.663455 1.921355 2.472200 3.049020 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081057 5.685933 5.840135 4.953269 5.697660 37 H 8.534695 6.468541 6.753671 6.299220 7.052491 38 H 9.997858 8.253975 8.482728 8.257849 8.857757 39 H 8.554393 7.242196 6.880390 7.045087 7.164571 40 H 6.797958 5.117166 4.578735 4.582197 4.736004 41 H 3.863583 3.802574 2.722950 3.875164 3.838182 42 H 5.318193 6.093943 5.431337 6.189488 6.109519 43 H 4.864076 5.049451 4.694523 5.099556 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988325 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515927 10.419086 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641658 9.044854 31 C 4.514004 6.830159 6.574580 11.406432 7.713091 32 H 6.758562 7.926616 7.031004 8.800455 7.105331 33 H 5.676884 7.564091 7.156316 11.192951 8.008629 34 H 2.412662 4.131636 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889205 7.110275 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826071 44 H 3.359335 5.080120 4.953219 9.799770 6.063432 45 H 2.559072 3.872509 3.486173 8.044688 4.415596 46 H 2.756284 4.797770 4.168815 8.517948 5.050223 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949209 7.849422 6.649559 27 C 8.626992 9.520598 9.268620 8.057420 6.989163 28 C 10.013289 10.904902 10.627498 9.395512 8.354350 29 C 10.780208 11.772957 11.622261 10.444059 9.319505 30 C 10.267462 11.363571 11.376868 10.291342 9.073667 31 C 8.911894 10.034653 10.110764 9.076599 7.823986 32 H 7.864970 8.296961 8.020497 7.270362 6.782663 33 H 9.012680 9.970498 10.030219 9.139645 8.090991 34 H 5.029860 5.920570 5.767982 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174313 8.951590 8.567897 7.305637 6.341103 42 H 11.858775 12.839063 12.658865 11.460852 10.359852 43 H 11.003303 12.152292 12.248397 11.207923 9.956679 44 H 7.009008 8.164335 8.484999 7.726771 6.498034 45 H 5.334354 6.431892 6.740050 6.042479 4.861825 46 H 6.414723 7.393658 7.255679 6.089233 4.861909 47 H 6.811120 7.960441 8.092359 7.110091 5.798271 48 H 7.818086 8.910454 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412408 6.187815 6.973154 7.047649 33 H 3.029304 3.508527 3.875989 3.858787 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101967 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272372 9.073414 10.446797 11.099635 10.461931 38 H 9.975285 10.539642 11.924934 12.764267 12.310586 39 H 8.075293 8.096894 9.379059 10.520089 10.510201 40 H 5.840319 6.067431 7.410464 8.422175 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907888 4.960288 4.030875 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207621 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363936 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936072 0.000000 35 H 2.822180 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731692 8.488294 5.171524 5.219350 37 H 9.082476 8.325362 9.186826 5.558745 6.815432 38 H 10.966877 9.045852 10.806724 6.942832 8.936764 39 H 9.374316 7.323476 9.420892 4.961545 8.060675 40 H 7.073789 6.435396 7.515601 2.703070 5.604243 41 H 3.371247 5.057724 4.093723 3.176216 4.531419 42 H 3.392061 7.730284 4.620842 6.934220 6.071494 43 H 2.137771 7.852109 3.940480 6.552809 4.572806 44 H 2.797304 5.163312 2.684344 3.641834 2.564981 45 H 4.096395 4.613531 3.793066 2.552806 3.055600 46 H 4.260119 7.310130 6.158547 2.615641 3.063795 47 H 4.433352 8.529829 6.745892 3.862469 2.517341 48 H 3.079645 7.765028 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732045 9.991647 7.243294 5.377505 42 H 11.087155 12.184159 13.834857 11.494650 9.442898 43 H 9.714902 11.114569 13.068602 11.478556 9.188258 44 H 5.966035 7.011611 8.965301 8.253387 6.074670 45 H 4.771272 5.428288 7.243951 6.627362 4.575173 46 H 5.814006 6.860874 8.424755 6.308691 3.967778 47 H 5.432695 7.011854 8.900489 7.515382 5.117030 48 H 6.732080 8.111645 9.907445 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509777 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523846 6.455173 6.092780 4.758808 4.400523 47 H 4.916983 6.925731 6.014431 4.911440 4.844897 48 H 3.563077 5.188438 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677461648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133398771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000011 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000203 -0.000003023 -0.000001876 2 9 -0.000000497 -0.000001590 -0.000000960 3 9 0.000002145 0.000002633 0.000001277 4 8 0.000000612 0.000000788 0.000000271 5 7 -0.000002014 0.000000745 0.000000791 6 7 -0.000002199 0.000001366 0.000001287 7 7 -0.000002796 0.000002085 0.000001839 8 7 0.000000398 -0.000000882 -0.000000650 9 7 0.000000139 0.000001957 0.000001242 10 6 -0.000002741 0.000002353 0.000002012 11 6 -0.000002481 0.000001176 0.000001201 12 6 -0.000001415 -0.000000394 0.000000009 13 6 0.000000161 -0.000000136 -0.000000144 14 6 0.000000754 -0.000001318 -0.000000943 15 6 0.000002300 -0.000001101 -0.000001100 16 6 0.000000355 -0.000001667 -0.000001124 17 6 -0.000000402 -0.000002530 -0.000001591 18 6 0.000000028 -0.000001396 -0.000000857 19 6 -0.000000024 0.000001481 0.000000751 20 6 0.000000034 -0.000000679 -0.000000411 21 6 -0.000000695 -0.000001048 -0.000000559 22 6 -0.000000510 -0.000000453 -0.000000177 23 6 0.000000083 0.000000681 0.000000497 24 6 0.000000769 0.000001080 0.000000666 25 6 0.000000793 0.000000376 0.000000120 26 6 0.000000527 0.000000173 0.000000048 27 6 0.000001202 0.000001256 0.000000576 28 6 0.000001400 0.000001586 0.000000808 29 6 0.000001147 0.000000869 0.000000328 30 6 0.000000477 -0.000000222 -0.000000225 31 6 0.000000110 -0.000000523 -0.000000349 32 1 -0.000002993 0.000003051 0.000002482 33 1 -0.000002290 0.000000703 0.000000870 34 1 0.000000565 0.000000417 0.000000235 35 1 0.000000348 -0.000001985 -0.000001329 36 1 -0.000000676 -0.000003152 -0.000001865 37 1 -0.000001305 -0.000001865 -0.000000972 38 1 -0.000001236 -0.000000668 -0.000000234 39 1 0.000001350 0.000001927 0.000000978 40 1 0.000001314 0.000000705 0.000000192 41 1 0.000001453 0.000001844 0.000000916 42 1 0.000001363 0.000001146 0.000000494 43 1 0.000000148 -0.000000812 -0.000000547 44 1 -0.000001826 -0.000001026 -0.000000336 45 1 -0.000001704 -0.000000597 -0.000000071 46 1 0.000002712 -0.000000431 -0.000000764 47 1 0.000002722 -0.000001941 -0.000001726 48 1 0.000002599 -0.000000957 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000029 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= 4.18D-11 DEPred=-3.16D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.55752809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.165176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706261 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463639 9.476476 0.054196 4 8 0 1.049205 8.394196 4.507267 5 7 0 1.083065 11.159942 5.095572 6 7 0 2.108608 10.875451 5.924742 7 7 0 2.701056 12.489803 4.454098 8 7 0 -0.529425 7.361499 6.476580 9 7 0 3.815003 4.264357 11.912642 10 6 0 3.051117 11.699778 5.501918 11 6 0 1.454269 12.114828 4.224519 12 6 0 -0.144479 10.404086 5.144577 13 6 0 -0.084110 9.167653 4.204792 14 6 0 -1.387660 8.321988 4.372563 15 6 0 -1.376610 7.099725 3.447345 16 6 0 -1.519676 7.874207 5.800049 17 6 0 -2.201420 7.296698 8.061922 18 6 0 -0.888164 7.035727 7.764611 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089851 6.417355 10.052413 22 6 0 0.857280 5.852925 10.892012 23 6 0 2.034552 5.316111 10.349397 24 6 0 2.251881 5.351120 8.964619 25 6 0 1.295173 5.914857 8.134208 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033323 28 6 0 1.350486 9.800575 0.738711 29 6 0 0.394069 10.599763 0.128402 30 6 0 -0.749450 10.926332 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024328 11.735880 5.972618 33 1 0 0.793109 12.501570 3.462199 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242517 8.956700 4.125367 36 1 0 -2.739550 7.104381 8.979591 37 1 0 -0.985680 6.851913 10.484634 38 1 0 0.697498 5.832496 11.965096 39 1 0 3.163861 4.934747 8.549108 40 1 0 1.454593 5.937110 7.061523 41 1 0 1.972570 8.706203 2.480963 42 1 0 0.543264 10.955759 -0.885248 43 1 0 -1.529947 11.547878 0.425555 44 1 0 -0.974896 11.057107 4.874058 45 1 0 -0.276500 10.078918 6.177713 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494702 3.601346 48 1 0 -1.346462 7.412723 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414209 3.858132 5.491404 2.827826 0.000000 6 N 5.917876 5.159314 6.045370 3.047654 1.349146 7 N 7.604109 5.268628 5.338132 4.416495 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351491 9 N 9.344855 12.619547 13.023638 8.918790 10.073978 10 C 7.198376 5.800424 5.913196 3.990470 2.080810 11 C 6.559021 3.966085 5.036996 3.753281 1.344743 12 C 4.052471 3.005791 5.794370 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744805 3.802998 5.648887 2.946806 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250482 17 C 1.714943 6.302274 9.520393 4.940308 5.874668 18 C 2.541743 6.310380 8.754561 4.026056 5.293265 19 C 8.184123 11.505261 12.134593 7.885955 9.077226 20 C 3.979970 7.583786 9.424358 4.683585 5.987955 21 C 4.700469 8.667725 10.763033 5.996165 6.959751 22 C 6.075080 9.888217 11.539877 6.874581 7.862195 23 C 6.759610 10.151810 11.112332 6.676526 7.915703 24 C 6.290314 9.249869 9.821356 5.529442 7.076585 25 C 4.973015 7.936102 8.907134 4.400264 6.065410 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572699 28 C 7.602492 4.082157 1.346370 4.033694 4.571830 29 C 7.848440 3.620342 2.355929 4.946533 5.045919 30 C 6.926562 2.346919 3.614125 4.796943 4.628591 31 C 5.593916 1.355657 4.073110 3.684525 3.622357 32 H 7.993141 6.874628 6.524445 4.708021 3.122810 33 H 6.729289 3.345978 4.853489 4.245971 2.133530 34 H 4.077172 4.769231 5.746972 0.978843 3.236520 35 H 2.858949 2.265103 6.244398 3.361204 4.105493 36 H 2.451057 7.214417 10.600127 6.001664 6.793052 37 H 4.426903 8.677654 11.295140 6.499870 7.202833 38 H 6.776671 10.749579 12.580437 7.893366 8.701764 39 H 7.115665 9.692848 9.658216 5.725036 7.416850 40 H 4.911201 7.321499 7.915044 3.567329 5.592939 41 H 6.561677 4.514852 2.593004 2.248523 3.694352 42 H 8.887261 4.508548 2.599744 5.991393 6.008601 43 H 7.368476 2.559787 4.514127 5.766984 5.365388 44 H 4.108781 2.313047 6.128049 3.364909 2.072401 45 H 3.472709 3.844660 6.735634 2.717751 2.046475 46 H 4.221848 4.646618 5.538238 2.604044 5.144141 47 H 3.518548 4.379327 6.626883 3.933248 5.938435 48 H 4.646061 3.475216 4.927557 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389518 0.000000 9 N 9.081482 11.159244 7.616897 0.000000 10 C 1.321597 1.358164 5.708845 9.847152 0.000000 11 C 2.203400 1.322040 5.621472 11.238781 2.086609 12 C 2.430482 3.595002 3.343613 9.958940 3.466748 13 C 3.268457 4.342347 2.936242 9.932591 4.233656 14 C 4.599273 5.839085 2.466981 10.019225 5.691014 15 C 5.704414 6.833289 3.156345 10.327315 6.707199 16 C 4.710356 6.397647 1.304286 8.879956 5.967916 17 C 5.995944 8.001187 2.305011 7.760186 7.316412 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151993 10.289264 6.471223 1.163349 9.004568 20 C 5.574097 7.803865 2.454857 5.389471 6.796527 21 C 6.461077 8.718080 3.724408 4.831536 7.647005 22 C 7.173936 9.428382 4.867729 3.509040 8.249347 23 C 7.105583 9.309169 5.075066 2.592284 8.079768 24 C 6.307108 8.456201 4.238823 3.509309 7.275612 25 C 5.490984 7.664830 2.858262 4.832211 6.593754 26 C 3.957315 4.230376 4.394375 11.253220 4.541353 27 C 4.286088 4.257655 5.157090 11.402457 4.592483 28 C 5.350236 4.781222 6.512012 12.711424 5.402524 29 C 6.050885 5.254149 7.185998 13.809725 6.094638 30 C 5.823032 5.227649 6.663083 13.695345 6.055398 31 C 4.846140 4.735501 5.331357 12.482888 5.329151 32 H 2.100622 2.150663 6.334497 9.547323 1.081666 33 H 3.230931 2.150410 6.103762 12.181688 3.146733 34 H 3.242908 4.991484 1.871943 8.084204 4.357460 35 H 5.084451 6.085211 3.317764 10.924894 6.118981 36 H 6.859861 8.892864 3.349003 7.722092 8.169682 37 H 6.823203 9.041305 4.065998 5.637483 8.038967 38 H 7.994279 10.234699 5.828122 3.490079 9.040862 39 H 6.579728 8.605938 4.881072 3.490956 7.420493 40 H 5.109523 7.161712 2.511448 5.648274 6.179774 41 H 4.072316 4.328924 4.902363 10.586838 4.387588 42 H 6.988040 5.959695 8.262316 14.807604 6.902085 43 H 6.628144 5.917581 7.425747 14.614081 6.839494 44 H 3.262657 3.967569 4.052658 10.891569 4.125047 45 H 2.527291 4.201078 2.745479 9.134492 3.762569 46 H 5.591095 6.853018 2.959149 9.580232 6.575723 47 H 6.617682 7.836872 3.472864 10.541553 7.684960 48 H 6.028986 6.810040 4.157531 11.270975 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732628 4.781310 3.914690 4.691847 18 C 6.619403 4.331683 4.226573 3.661959 4.345280 19 C 10.280580 8.883284 8.850660 8.888980 9.228018 20 C 7.320899 5.299317 5.225560 4.916103 5.463686 21 C 8.295170 6.323279 6.462109 6.129652 6.763749 22 C 9.166421 7.399296 7.522802 7.323881 7.871965 23 C 9.169155 7.597750 7.555082 7.514610 7.902887 24 C 8.297738 6.772571 6.532895 6.569572 6.831096 25 C 7.331481 5.582442 5.284261 5.209783 5.523497 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185379 4.691568 3.804257 4.784197 4.697695 29 C 4.494176 5.048796 4.347016 5.135730 5.138186 30 C 4.200641 4.366722 3.844402 4.425719 4.666268 31 C 3.551997 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526465 4.801397 5.821325 34 H 4.364519 2.663457 1.921355 2.472201 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081052 5.685927 5.840133 4.953269 5.697663 37 H 8.534674 6.468521 6.753658 6.299215 7.052494 38 H 9.997846 8.253959 8.482718 8.257845 8.857758 39 H 8.554433 7.242210 6.880399 7.045088 7.164565 40 H 6.797999 5.117185 4.578747 4.582199 4.735997 41 H 3.863592 3.802571 2.722949 3.875166 3.838186 42 H 5.318184 6.093941 5.431337 6.189490 6.109523 43 H 4.864063 5.049451 4.694523 5.099557 5.379664 44 H 2.727914 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202074 6.705109 27 C 4.868782 7.214311 6.515926 10.419082 7.308474 28 C 6.129100 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977057 8.523976 12.809304 9.494952 30 C 5.864786 8.201889 7.933823 12.641656 9.044853 31 C 4.514005 6.830158 6.574579 11.406431 7.713090 32 H 6.758571 7.926630 7.031021 8.800485 7.105354 33 H 5.676883 7.564082 7.156316 11.192962 8.008633 34 H 2.412663 4.131635 3.108426 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593319 2.152995 41 H 4.889206 7.110274 6.236283 9.646875 6.839744 42 H 7.644925 10.048575 9.603941 13.824428 10.567568 43 H 6.510081 8.765701 8.639046 13.542100 9.826071 44 H 3.359329 5.080110 4.953212 9.799766 6.063426 45 H 2.559075 3.872506 3.486170 8.044684 4.415593 46 H 2.756284 4.797773 4.168815 8.517945 5.050223 47 H 2.702939 4.532677 4.420993 9.432993 5.596841 48 H 3.435156 5.726846 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999659 8.949207 7.849427 6.649565 27 C 8.626984 9.520590 9.268617 8.057424 6.989168 28 C 10.013281 10.904894 10.627495 9.395516 8.354354 29 C 10.780200 11.772950 11.622259 10.444063 9.319510 30 C 10.267455 11.363565 11.376867 10.291346 9.073672 31 C 8.911887 10.034646 10.110763 9.076603 7.823991 32 H 7.864980 8.296975 8.020526 7.270405 6.782703 33 H 9.012669 9.970492 10.030228 9.139670 8.091014 34 H 5.029854 5.920565 5.767981 4.661206 3.470833 35 H 6.797950 8.064096 8.383660 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567894 7.305641 6.341108 42 H 11.858768 12.839056 12.658862 11.460856 10.359857 43 H 11.003297 12.152286 12.248396 11.207927 9.956684 44 H 7.008992 8.164321 8.484995 7.726775 6.498040 45 H 5.334340 6.431880 6.740046 6.042484 4.861834 46 H 6.414725 7.393659 7.255677 6.089228 4.861904 47 H 6.811125 7.960446 8.092358 7.110085 5.798265 48 H 7.818086 8.910454 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412382 6.187780 6.973120 7.047623 33 H 3.029315 3.508547 3.876007 3.858796 3.417018 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199554 37 H 8.272360 9.073402 10.446784 11.099623 10.461919 38 H 9.975275 10.539630 11.924922 12.764256 12.310576 39 H 8.075302 8.096903 9.379068 10.520097 10.510209 40 H 5.840331 6.067444 7.410476 8.422186 8.265174 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030878 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009215 4.748965 5.679627 6.002486 5.433570 48 H 2.665094 3.207624 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985355 4.936088 0.000000 35 H 2.822181 7.099967 4.713907 3.478382 0.000000 36 H 7.829334 8.731707 8.488282 5.171523 5.219350 37 H 9.082464 8.325360 9.186801 5.558735 6.815427 38 H 10.966868 9.045857 10.806708 6.942824 8.936761 39 H 9.374324 7.323531 9.420929 4.961553 8.060678 40 H 7.073799 6.435448 7.515639 2.703085 5.604245 41 H 3.371247 5.057698 4.093747 3.176215 4.531420 42 H 3.392062 7.730246 4.620849 6.934219 6.071497 43 H 2.137771 7.852084 3.940472 6.552809 4.572807 44 H 2.797306 5.163314 2.684336 3.641834 2.564977 45 H 4.096397 4.613536 3.793062 2.552806 3.055605 46 H 4.260119 7.310128 6.158559 2.615639 3.063795 47 H 4.433353 8.529829 6.745896 3.862468 2.517341 48 H 3.079645 7.765018 5.621517 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732032 9.991636 7.243303 5.377519 42 H 11.087155 12.184147 13.834845 11.494659 9.442909 43 H 9.714902 11.114557 13.068593 11.478564 9.188268 44 H 5.966024 7.011586 8.965282 8.253399 6.074684 45 H 4.771268 5.428265 7.243933 6.627374 4.575191 46 H 5.814009 6.860877 8.424757 6.308684 3.967769 47 H 5.432702 7.011864 8.900496 7.515373 5.117018 48 H 6.732084 8.111646 9.907446 8.018071 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509780 0.000000 45 H 4.539672 7.164236 6.067643 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758806 4.400523 47 H 4.916987 6.925735 6.014432 4.911437 4.844900 48 H 3.563081 5.188443 4.586214 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678806085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134742997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000014 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2932 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1104 584. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000223 -0.000003003 -0.000001898 2 9 -0.000000513 -0.000001590 -0.000000874 3 9 0.000002075 0.000002634 0.000001324 4 8 0.000000651 0.000000700 0.000000486 5 7 -0.000001979 0.000000701 0.000000807 6 7 -0.000002336 0.000001461 0.000001384 7 7 -0.000002925 0.000002251 0.000001936 8 7 0.000000490 -0.000000905 -0.000000631 9 7 0.000000155 0.000001953 0.000001257 10 6 -0.000002663 0.000002244 0.000001870 11 6 -0.000002303 0.000001097 0.000001052 12 6 -0.000001445 -0.000000301 0.000000048 13 6 0.000000068 -0.000000226 -0.000000116 14 6 0.000000781 -0.000001259 -0.000000987 15 6 0.000002285 -0.000001202 -0.000001201 16 6 0.000000360 -0.000001565 -0.000001088 17 6 -0.000000296 -0.000002574 -0.000001522 18 6 0.000000000 -0.000001390 -0.000000884 19 6 0.000000104 0.000001386 0.000000884 20 6 0.000000009 -0.000000669 -0.000000505 21 6 -0.000000675 -0.000001089 -0.000000497 22 6 -0.000000800 -0.000000326 -0.000000097 23 6 0.000000136 0.000000675 0.000000395 24 6 0.000000814 0.000001096 0.000000507 25 6 0.000000753 0.000000435 0.000000125 26 6 0.000000497 0.000000185 -0.000000010 27 6 0.000001139 0.000001270 0.000000608 28 6 0.000001533 0.000001590 0.000000665 29 6 0.000001112 0.000000850 0.000000377 30 6 0.000000422 -0.000000208 -0.000000216 31 6 0.000000207 -0.000000553 -0.000000394 32 1 -0.000003002 0.000003047 0.000002500 33 1 -0.000002268 0.000000672 0.000000880 34 1 0.000000530 0.000000507 0.000000130 35 1 0.000000364 -0.000001978 -0.000001323 36 1 -0.000000734 -0.000003136 -0.000001896 37 1 -0.000001294 -0.000001903 -0.000000965 38 1 -0.000001237 -0.000000691 -0.000000212 39 1 0.000001387 0.000001931 0.000000970 40 1 0.000001343 0.000000697 0.000000221 41 1 0.000001458 0.000001848 0.000000907 42 1 0.000001370 0.000001147 0.000000477 43 1 0.000000163 -0.000000812 -0.000000548 44 1 -0.000001838 -0.000001020 -0.000000299 45 1 -0.000001715 -0.000000676 -0.000000107 46 1 0.000002710 -0.000000429 -0.000000757 47 1 0.000002733 -0.000001911 -0.000001711 48 1 0.000002595 -0.000000960 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001346 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 0.000000026 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= -7.32D-11 DEPred=-5.17D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.04390650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58913 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.875161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706261 2 9 0 -2.014386 10.796721 2.824221 3 9 0 2.463629 9.476468 0.054187 4 8 0 1.049205 8.394199 4.507266 5 7 0 1.083069 11.159940 5.095574 6 7 0 2.108603 10.875453 5.924754 7 7 0 2.701068 12.489793 4.454104 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815004 4.264359 11.912643 10 6 0 3.051119 11.699774 5.501932 11 6 0 1.454283 12.114819 4.224516 12 6 0 -0.144478 10.404089 5.144575 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387659 8.321991 4.372563 15 6 0 -1.376611 7.099727 3.447346 16 6 0 -1.519675 7.874211 5.800050 17 6 0 -2.201419 7.296698 8.061922 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016112 4.736567 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089856 6.417344 10.052412 22 6 0 0.857274 5.852915 10.892011 23 6 0 2.034553 5.316113 10.349397 24 6 0 2.251888 5.351135 8.964620 25 6 0 1.295180 5.914871 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203585 9.323562 2.033318 28 6 0 1.350479 9.800570 0.738705 29 6 0 0.394061 10.599759 0.128397 30 6 0 -0.749455 10.926331 0.851613 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024325 11.735878 5.972640 33 1 0 0.793130 12.501557 3.462188 34 1 0 0.850101 7.942043 5.352279 35 1 0 -2.242517 8.956703 4.125367 36 1 0 -2.739551 7.104380 8.979589 37 1 0 -0.985691 6.851891 10.484632 38 1 0 0.697488 5.832476 11.965094 39 1 0 3.163874 4.934771 8.549110 40 1 0 1.454605 5.937133 7.061526 41 1 0 1.972566 8.706200 2.480957 42 1 0 0.543255 10.955753 -0.885253 43 1 0 -1.529951 11.547878 0.425554 44 1 0 -0.974893 11.057112 4.874054 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498335 6.482903 3.651043 47 1 0 -2.273696 6.494704 3.601348 48 1 0 -1.346464 7.412724 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414209 3.858134 5.491412 2.827822 0.000000 6 N 5.917871 5.159317 6.045392 3.047658 1.349146 7 N 7.604109 5.268635 5.338144 4.416488 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351487 9 N 9.344855 12.619547 13.023643 8.918791 10.073974 10 C 7.198372 5.800429 5.913219 3.990469 2.080810 11 C 6.559025 3.966091 5.036995 3.753271 1.344743 12 C 4.052473 3.005788 5.794373 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744803 3.802999 5.648882 2.946807 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250480 17 C 1.714943 6.302273 9.520393 4.940308 5.874668 18 C 2.541743 6.310379 8.754562 4.026057 5.293263 19 C 8.184123 11.505261 12.134598 7.885956 9.077223 20 C 3.979970 7.583785 9.424360 4.683585 5.987953 21 C 4.700469 8.667728 10.763040 5.996170 6.959757 22 C 6.075080 9.888220 11.539885 6.874586 7.862200 23 C 6.759611 10.151810 11.112336 6.676527 7.915699 24 C 6.290314 9.249865 9.821356 5.529439 7.076573 25 C 4.973016 7.936098 8.907132 4.400260 6.065397 26 C 5.254804 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647256 3.572705 28 C 7.602491 4.082157 1.346369 4.033695 4.571838 29 C 7.848438 3.620342 2.355929 4.946534 5.045926 30 C 6.926561 2.346919 3.614125 4.796944 4.628598 31 C 5.593915 1.355657 4.073110 3.684525 3.622362 32 H 7.993134 6.874634 6.524477 4.708023 3.122810 33 H 6.729297 3.345985 4.853474 4.245957 2.133529 34 H 4.077172 4.769229 5.746974 0.978843 3.236515 35 H 2.858949 2.265103 6.244395 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001665 6.793052 37 H 4.426902 8.677661 11.295149 6.499878 7.202847 38 H 6.776670 10.749584 12.580447 7.893373 8.701774 39 H 7.115666 9.692842 9.658212 5.725030 7.416832 40 H 4.911202 7.321492 7.915037 3.567319 5.592917 41 H 6.561677 4.514852 2.593004 2.248525 3.694356 42 H 8.887259 4.508549 2.599744 5.991394 6.008608 43 H 7.368474 2.559788 4.514127 5.766984 5.365394 44 H 4.108787 2.313043 6.128050 3.364909 2.072402 45 H 3.472709 3.844655 6.735637 2.717751 2.046475 46 H 4.221846 4.646619 5.538234 2.604045 5.144140 47 H 3.518544 4.379328 6.626878 3.933248 5.938435 48 H 4.646059 3.475218 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389511 0.000000 9 N 9.081475 11.159231 7.616898 0.000000 10 C 1.321597 1.358164 5.708837 9.847139 0.000000 11 C 2.203400 1.322040 5.621467 11.238773 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268461 4.342346 2.936243 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704417 6.833289 3.156345 10.327316 6.707201 16 C 4.710352 6.397643 1.304286 8.879957 5.967911 17 C 5.995937 8.001185 2.305011 7.760186 7.316405 18 C 5.206646 7.320440 1.376170 6.856126 6.510835 19 C 8.151987 10.289251 6.471223 1.163349 9.004555 20 C 5.574090 7.803856 2.454857 5.389471 6.796517 21 C 6.461077 8.718082 3.724409 4.831536 7.647003 22 C 7.173936 9.428381 4.867730 3.509041 8.249343 23 C 7.105576 9.309157 5.075066 2.592284 8.079755 24 C 6.307092 8.456179 4.238822 3.509310 7.275589 25 C 5.490967 7.664809 2.858261 4.832212 6.593732 26 C 3.957325 4.230381 4.394375 11.253223 4.541363 27 C 4.286105 4.257661 5.157090 11.402461 4.592499 28 C 5.350256 4.781234 6.512012 12.711429 5.402544 29 C 6.050902 5.254165 7.185997 13.809729 6.094658 30 C 5.823044 5.227663 6.663083 13.695348 6.055414 31 C 4.846148 4.735510 5.331357 12.482890 5.329162 32 H 2.100622 2.150663 6.334488 9.547306 1.081666 33 H 3.230931 2.150410 6.103758 12.181681 3.146732 34 H 3.242907 4.991475 1.871943 8.084206 4.357455 35 H 5.084451 6.085213 3.317764 10.924895 6.118983 36 H 6.859854 8.892863 3.349004 7.722093 8.169675 37 H 6.823210 9.041316 4.066001 5.637483 8.038974 38 H 7.994284 10.234705 5.828123 3.490079 9.040865 39 H 6.579707 8.605906 4.881070 3.490957 7.420463 40 H 5.109498 7.161681 2.511446 5.648274 6.179743 41 H 4.072334 4.328927 4.902363 10.586843 4.387603 42 H 6.988058 5.959712 8.262316 14.807608 6.902107 43 H 6.628155 5.917596 7.425746 14.614083 6.839509 44 H 3.262655 3.967571 4.052661 10.891572 4.125047 45 H 2.527287 4.201077 2.745478 9.134495 3.762566 46 H 5.591099 6.853015 2.959149 9.580233 6.575725 47 H 6.617683 7.836872 3.472865 10.541553 7.684961 48 H 6.028992 6.810042 4.157532 11.270976 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732631 4.781312 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345279 19 C 10.280573 8.883287 8.850662 8.888980 9.228019 20 C 7.320895 5.299319 5.225562 4.916104 5.463686 21 C 8.295176 6.323289 6.462114 6.129654 6.763748 22 C 9.166425 7.399305 7.522807 7.323883 7.871964 23 C 9.169148 7.597752 7.555084 7.514611 7.902887 24 C 8.297721 6.772567 6.532893 6.569572 6.831098 25 C 7.331464 5.582437 5.284257 5.209782 5.523499 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631771 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697692 29 C 4.494181 5.048797 4.347016 5.135728 5.138183 30 C 4.200647 4.366722 3.844401 4.425718 4.666267 31 C 3.552001 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526459 4.801395 5.821320 34 H 4.364509 2.663456 1.921355 2.472200 3.049019 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081055 5.685931 5.840134 4.953269 5.697661 37 H 8.534689 6.468535 6.753667 6.299219 7.052492 38 H 9.997856 8.253970 8.482725 8.257848 8.857756 39 H 8.554408 7.242201 6.880393 7.045087 7.164568 40 H 6.797972 5.117173 4.578739 4.582197 4.736001 41 H 3.863587 3.802573 2.722950 3.875165 3.838183 42 H 5.318190 6.093943 5.431337 6.189488 6.109520 43 H 4.864071 5.049450 4.694523 5.099556 5.379664 44 H 2.727918 1.090509 2.193503 2.811184 4.225845 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713091 32 H 6.758565 7.926620 7.031010 8.800468 7.105340 33 H 5.676883 7.564088 7.156316 11.192956 8.008631 34 H 2.412663 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839747 42 H 7.644924 10.048575 9.603941 13.824432 10.567569 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359333 5.080116 4.953217 9.799770 6.063431 45 H 2.559072 3.872508 3.486172 8.044688 4.415596 46 H 2.756284 4.797771 4.168815 8.517946 5.050222 47 H 2.702938 4.532674 4.420991 9.432993 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626990 9.520597 9.268620 8.057423 6.989165 28 C 10.013287 10.904901 10.627498 9.395515 8.354352 29 C 10.780206 11.772955 11.622261 10.444061 9.319507 30 C 10.267460 11.363570 11.376868 10.291344 9.073669 31 C 8.911892 10.034651 10.110764 9.076601 7.823987 32 H 7.864974 8.296967 8.020509 7.270379 6.782678 33 H 9.012678 9.970498 10.030223 9.139654 8.090999 34 H 5.029858 5.920569 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261534 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305640 6.341106 42 H 11.858773 12.839062 12.658865 11.460854 10.359854 43 H 11.003301 12.152290 12.248397 11.207925 9.956681 44 H 7.009003 8.164331 8.484999 7.726773 6.498037 45 H 5.334350 6.431889 6.740050 6.042481 4.861829 46 H 6.414723 7.393658 7.255678 6.089230 4.861906 47 H 6.811121 7.960442 8.092357 7.110088 5.798268 48 H 7.818086 8.910453 8.888920 7.764451 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412403 6.187807 6.973145 7.047642 33 H 3.029306 3.508532 3.875994 3.858789 3.417017 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272369 9.073411 10.446793 11.099632 10.461927 38 H 9.975282 10.539639 11.924931 12.764265 12.310583 39 H 8.075297 8.096898 9.379063 10.520093 10.510204 40 H 5.840323 6.067436 7.410469 8.422179 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465111 5.683954 6.108610 5.413788 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009214 4.748962 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363931 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985351 4.936077 0.000000 35 H 2.822180 7.099968 4.713910 3.478381 0.000000 36 H 7.829334 8.731697 8.488290 5.171524 5.219350 37 H 9.082472 8.325362 9.186819 5.558742 6.815431 38 H 10.966875 9.045856 10.806720 6.942830 8.936764 39 H 9.374319 7.323498 9.420905 4.961548 8.060676 40 H 7.073792 6.435416 7.515614 2.703075 5.604243 41 H 3.371247 5.057719 4.093730 3.176217 4.531419 42 H 3.392061 7.730275 4.620843 6.934220 6.071494 43 H 2.137771 7.852102 3.940477 6.552809 4.572805 44 H 2.797304 5.163313 2.684342 3.641834 2.564980 45 H 4.096395 4.613532 3.793065 2.552806 3.055601 46 H 4.260119 7.310130 6.158550 2.615640 3.063795 47 H 4.433352 8.529830 6.745893 3.862468 2.517341 48 H 3.079645 7.765026 5.621511 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732042 9.991645 7.243298 5.377511 42 H 11.087154 12.184155 13.834854 11.494654 9.442902 43 H 9.714901 11.114565 13.068599 11.478560 9.188262 44 H 5.966030 7.011603 8.965296 8.253392 6.074675 45 H 4.771270 5.428281 7.243946 6.627367 4.575180 46 H 5.814007 6.860875 8.424755 6.308688 3.967774 47 H 5.432697 7.011857 8.900490 7.515378 5.117025 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539676 7.164237 6.067642 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925732 6.014431 4.911439 4.844898 48 H 3.563077 5.188439 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677456060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133393132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000282 -0.000002988 -0.000001901 2 9 -0.000000453 -0.000001601 -0.000001006 3 9 0.000002183 0.000002624 0.000001248 4 8 0.000000580 0.000000793 0.000000312 5 7 -0.000001949 0.000000555 0.000000983 6 7 -0.000002405 0.000001516 0.000001055 7 7 -0.000002520 0.000002217 0.000001827 8 7 0.000000263 -0.000000832 -0.000000675 9 7 0.000000112 0.000001974 0.000001218 10 6 -0.000002745 0.000002277 0.000002071 11 6 -0.000002659 0.000001022 0.000001316 12 6 -0.000001330 -0.000000312 0.000000019 13 6 0.000000123 -0.000000080 -0.000000184 14 6 0.000000735 -0.000001299 -0.000000932 15 6 0.000002298 -0.000001116 -0.000001106 16 6 0.000000537 -0.000001759 -0.000001051 17 6 -0.000000407 -0.000002553 -0.000001529 18 6 0.000000137 -0.000001385 -0.000001005 19 6 0.000000116 0.000001396 0.000000879 20 6 0.000000033 -0.000000685 -0.000000395 21 6 -0.000000716 -0.000001041 -0.000000600 22 6 -0.000000632 -0.000000396 -0.000000125 23 6 0.000000078 0.000000690 0.000000450 24 6 0.000000777 0.000001088 0.000000539 25 6 0.000000753 0.000000402 0.000000113 26 6 0.000000556 0.000000162 0.000000001 27 6 0.000001104 0.000001263 0.000000673 28 6 0.000001451 0.000001547 0.000000840 29 6 0.000001119 0.000000901 0.000000281 30 6 0.000000409 -0.000000215 -0.000000157 31 6 0.000000137 -0.000000555 -0.000000289 32 1 -0.000002979 0.000003066 0.000002464 33 1 -0.000002324 0.000000755 0.000000799 34 1 0.000000585 0.000000429 0.000000198 35 1 0.000000356 -0.000002001 -0.000001324 36 1 -0.000000701 -0.000003149 -0.000001845 37 1 -0.000001290 -0.000001873 -0.000000968 38 1 -0.000001224 -0.000000674 -0.000000205 39 1 0.000001366 0.000001917 0.000000990 40 1 0.000001317 0.000000699 0.000000226 41 1 0.000001457 0.000001848 0.000000902 42 1 0.000001371 0.000001154 0.000000467 43 1 0.000000150 -0.000000809 -0.000000557 44 1 -0.000001811 -0.000001045 -0.000000315 45 1 -0.000001697 -0.000000589 -0.000000128 46 1 0.000002698 -0.000000427 -0.000000769 47 1 0.000002724 -0.000001945 -0.000001729 48 1 0.000002596 -0.000000965 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001346 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 0.000000041 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= 2.77D-11 DEPred=-2.88D-12 R=-9.65D+00 Trust test=-9.65D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.14013098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355831D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -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 0.000012 0.000004 NO Predicted change in Energy=-4.962897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706260 2 9 0 -2.014387 10.796716 2.824219 3 9 0 2.463640 9.476480 0.054196 4 8 0 1.049204 8.394195 4.507265 5 7 0 1.083065 11.159939 5.095574 6 7 0 2.108607 10.875446 5.924743 7 7 0 2.701056 12.489800 4.454103 8 7 0 -0.529425 7.361497 6.476578 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051117 11.699772 5.501921 11 6 0 1.454270 12.114826 4.224523 12 6 0 -0.144480 10.404084 5.144578 13 6 0 -0.084110 9.167652 4.204791 14 6 0 -1.387660 8.321987 4.372562 15 6 0 -1.376610 7.099724 3.447343 16 6 0 -1.519677 7.874205 5.800048 17 6 0 -2.201420 7.296697 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016113 4.736570 11.211095 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089848 6.417361 10.052412 22 6 0 0.857283 5.852933 10.892012 23 6 0 2.034552 5.316115 10.349397 24 6 0 2.251879 5.351117 8.964618 25 6 0 1.295171 5.914853 8.134207 26 6 0 0.062801 9.644540 2.768815 27 6 0 1.203589 9.323566 2.033323 28 6 0 1.350486 9.800578 0.738711 29 6 0 0.394069 10.599766 0.128402 30 6 0 -0.749451 10.926334 0.851616 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024328 11.735873 5.972622 33 1 0 0.793110 12.501571 3.462204 34 1 0 0.850101 7.942038 5.352278 35 1 0 -2.242518 8.956699 4.125365 36 1 0 -2.739549 7.104381 8.979590 37 1 0 -0.985676 6.851923 10.484633 38 1 0 0.697503 5.832509 11.965097 39 1 0 3.163858 4.934740 8.549107 40 1 0 1.454589 5.937101 7.061522 41 1 0 1.972570 8.706204 2.480962 42 1 0 0.543264 10.955763 -0.885246 43 1 0 -1.529947 11.547879 0.425556 44 1 0 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6.302272 9.520393 4.940307 5.874665 18 C 2.541743 6.310378 8.754561 4.026055 5.293261 19 C 8.184122 11.505259 12.134594 7.885955 9.077220 20 C 3.979970 7.583784 9.424358 4.683584 5.987951 21 C 4.700469 8.667721 10.763031 5.996163 6.959742 22 C 6.075080 9.888214 11.539876 6.874579 7.862186 23 C 6.759610 10.151808 11.112332 6.676525 7.915697 24 C 6.290314 9.249869 9.821359 5.529443 7.076583 25 C 4.973015 7.936103 8.907136 4.400266 6.065410 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647254 3.572699 28 C 7.602492 4.082157 1.346370 4.033694 4.571830 29 C 7.848440 3.620342 2.355929 4.946533 5.045920 30 C 6.926562 2.346919 3.614125 4.796942 4.628592 31 C 5.593915 1.355657 4.073110 3.684524 3.622358 32 H 7.993138 6.874630 6.524444 4.708019 3.122810 33 H 6.729288 3.345982 4.853490 4.245971 2.133530 34 H 4.077172 4.769231 5.746972 0.978843 3.236519 35 H 2.858949 2.265103 6.244399 3.361204 4.105493 36 H 2.451057 7.214415 10.600127 6.001663 6.793048 37 H 4.426902 8.677649 11.295136 6.499867 7.202822 38 H 6.776671 10.749575 12.580434 7.893363 8.701753 39 H 7.115665 9.692850 9.658221 5.725039 7.416851 40 H 4.911201 7.321502 7.915049 3.567334 5.592943 41 H 6.561677 4.514852 2.593004 2.248523 3.694351 42 H 8.887260 4.508548 2.599745 5.991393 6.008601 43 H 7.368475 2.559787 4.514127 5.766983 5.365389 44 H 4.108780 2.313047 6.128048 3.364909 2.072401 45 H 3.472707 3.844660 6.735634 2.717751 2.046475 46 H 4.221848 4.646618 5.538240 2.604044 5.144141 47 H 3.518549 4.379327 6.626885 3.933247 5.938435 48 H 4.646061 3.475216 4.927559 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389516 0.000000 9 N 9.081474 11.159235 7.616897 0.000000 10 C 1.321597 1.358164 5.708842 9.847142 0.000000 11 C 2.203400 1.322040 5.621471 11.238774 2.086609 12 C 2.430481 3.595003 3.343612 9.958936 3.466748 13 C 3.268456 4.342348 2.936242 9.932590 4.233655 14 C 4.599272 5.839086 2.466980 10.019225 5.691014 15 C 5.704413 6.833290 3.156345 10.327316 6.707198 16 C 4.710354 6.397646 1.304286 8.879956 5.967915 17 C 5.995940 8.001184 2.305011 7.760186 7.316407 18 C 5.206648 7.320442 1.376170 6.856125 6.510839 19 C 8.151986 10.289255 6.471223 1.163349 9.004558 20 C 5.574091 7.803859 2.454857 5.389471 6.796521 21 C 6.461066 8.718069 3.724408 4.831536 7.646993 22 C 7.173925 9.428371 4.867729 3.509041 8.249334 23 C 7.105575 9.309161 5.075066 2.592284 8.079759 24 C 6.307105 8.456199 4.238823 3.509309 7.275608 25 C 5.490982 7.664829 2.858262 4.832212 6.593752 26 C 3.957314 4.230378 4.394374 11.253220 4.541353 27 C 4.286087 4.257655 5.157090 11.402457 4.592483 28 C 5.350236 4.781223 6.512012 12.711424 5.402523 29 C 6.050885 5.254152 7.185998 13.809724 6.094639 30 C 5.823033 5.227652 6.663083 13.695344 6.055400 31 C 4.846140 4.735503 5.331357 12.482887 5.329153 32 H 2.100623 2.150663 6.334493 9.547311 1.081666 33 H 3.230931 2.150410 6.103762 12.181682 3.146733 34 H 3.242905 4.991482 1.871943 8.084204 4.357458 35 H 5.084451 6.085212 3.317764 10.924894 6.118982 36 H 6.859857 8.892860 3.349004 7.722091 8.169677 37 H 6.823189 9.041291 4.065997 5.637484 8.038953 38 H 7.994266 10.234685 5.828121 3.490079 9.040847 39 H 6.579728 8.605938 4.881072 3.490956 7.420493 40 H 5.109526 7.161716 2.511449 5.648274 6.179777 41 H 4.072314 4.328923 4.902363 10.586838 4.387586 42 H 6.988041 5.959697 8.262317 14.807604 6.902086 43 H 6.628145 5.917584 7.425746 14.614079 6.839496 44 H 3.262657 3.967569 4.052658 10.891565 4.125048 45 H 2.527291 4.201078 2.745478 9.134488 3.762569 46 H 5.591093 6.853018 2.959149 9.580234 6.575722 47 H 6.617680 7.836873 3.472865 10.541556 7.684959 48 H 6.028985 6.810041 4.157531 11.270976 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162685 4.732626 4.781310 3.914690 4.691848 18 C 6.619400 4.331681 4.226572 3.661959 4.345280 19 C 10.280574 8.883281 8.850659 8.888980 9.228020 20 C 7.320895 5.299314 5.225559 4.916103 5.463687 21 C 8.295161 6.323273 6.462106 6.129651 6.763750 22 C 9.166412 7.399291 7.522799 7.323881 7.871967 23 C 9.169148 7.597747 7.555081 7.514610 7.902888 24 C 8.297737 6.772571 6.532897 6.569573 6.831097 25 C 7.331480 5.582443 5.284262 5.209784 5.523498 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185380 4.691567 3.804257 4.784198 4.697697 29 C 4.494178 5.048796 4.347016 5.135730 5.138187 30 C 4.200643 4.366721 3.844401 4.425720 4.666269 31 C 3.551999 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157543 6.595789 7.552552 33 H 1.080664 2.847614 3.526467 4.801399 5.821328 34 H 4.364517 2.663456 1.921355 2.472201 3.049018 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685925 5.840132 4.953269 5.697664 37 H 8.534662 6.468512 6.753654 6.299214 7.052495 38 H 9.997834 8.253951 8.482714 8.257844 8.857760 39 H 8.554435 7.242212 6.880401 7.045090 7.164566 40 H 6.798003 5.117190 4.578752 4.582201 4.735997 41 H 3.863592 3.802570 2.722949 3.875167 3.838187 42 H 5.318186 6.093941 5.431337 6.189491 6.109524 43 H 4.864065 5.049451 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811183 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715610 10.202074 6.705108 27 C 4.868782 7.214311 6.515925 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864786 8.201889 7.933823 12.641655 9.044853 31 C 4.514005 6.830157 6.574578 11.406430 7.713089 32 H 6.758569 7.926625 7.031015 8.800474 7.105346 33 H 5.676883 7.564080 7.156313 11.192957 8.008630 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646875 6.839744 42 H 7.644925 10.048575 9.603941 13.824428 10.567568 43 H 6.510080 8.765700 8.639046 13.542099 9.826070 44 H 3.359330 5.080108 4.953211 9.799763 6.063424 45 H 2.559074 3.872503 3.486167 8.044681 4.415590 46 H 2.756284 4.797774 4.168816 8.517947 5.050224 47 H 2.702939 4.532679 4.420994 9.432996 5.596843 48 H 3.435156 5.726846 5.396893 10.189282 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949206 7.849428 6.649566 27 C 8.626981 9.520588 9.268617 8.057426 6.989170 28 C 10.013279 10.904892 10.627494 9.395518 8.354357 29 C 10.780198 11.772947 11.622258 10.444065 9.319512 30 C 10.267452 11.363562 11.376866 10.291347 9.073673 31 C 8.911884 10.034643 10.110762 9.076604 7.823992 32 H 7.864967 8.296961 8.020515 7.270400 6.782700 33 H 9.012661 9.970484 10.030223 9.139669 8.091015 34 H 5.029852 5.920563 5.767980 4.661207 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567894 7.305643 6.341111 42 H 11.858765 12.839054 12.658862 11.460857 10.359859 43 H 11.003294 12.152283 12.248394 11.207928 9.956685 44 H 7.008986 8.164316 8.484992 7.726776 6.498041 45 H 5.334333 6.431874 6.740043 6.042484 4.861834 46 H 6.414727 7.393661 7.255679 6.089229 4.861905 47 H 6.811128 7.960449 8.092360 7.110086 5.798266 48 H 7.818087 8.910455 8.888921 7.764451 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412381 6.187780 6.973121 7.047625 33 H 3.029318 3.508549 3.876009 3.858799 3.417022 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761857 4.048072 5.009116 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272355 9.073398 10.446780 11.099619 10.461914 38 H 9.975271 10.539627 11.924919 12.764253 12.310572 39 H 8.075305 8.096907 9.379072 10.520101 10.510212 40 H 5.840335 6.067449 7.410481 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960290 4.030877 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748966 5.679628 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985352 4.936088 0.000000 35 H 2.822181 7.099967 4.713909 3.478382 0.000000 36 H 7.829333 8.731702 8.488279 5.171523 5.219350 37 H 9.082459 8.325344 9.186790 5.558732 6.815425 38 H 10.966864 9.045840 10.806697 6.942822 8.936760 39 H 9.374327 7.323530 9.420932 4.961555 8.060679 40 H 7.073803 6.435450 7.515644 2.703090 5.604247 41 H 3.371247 5.057696 4.093748 3.176215 4.531421 42 H 3.392062 7.730248 4.620852 6.934219 6.071497 43 H 2.137771 7.852086 3.940476 6.552809 4.572807 44 H 2.797306 5.163314 2.684335 3.641834 2.564979 45 H 4.096396 4.613536 3.793062 2.552806 3.055605 46 H 4.260120 7.310125 6.158562 2.615639 3.063795 47 H 4.433353 8.529827 6.745898 3.862468 2.517341 48 H 3.079646 7.765017 5.621520 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732028 9.991633 7.243307 5.377524 42 H 11.087155 12.184142 13.834842 11.494662 9.442913 43 H 9.714901 11.114552 13.068588 11.478567 9.188272 44 H 5.966022 7.011578 8.965275 8.253401 6.074689 45 H 4.771265 5.428256 7.243926 6.627376 4.575196 46 H 5.814011 6.860879 8.424759 6.308685 3.967769 47 H 5.432704 7.011867 8.900500 7.515373 5.117017 48 H 6.732085 8.111647 9.907447 8.018072 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956901 4.509780 0.000000 45 H 4.539672 7.164236 6.067643 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758806 4.400523 47 H 4.916988 6.925737 6.014433 4.911438 4.844900 48 H 3.563082 5.188444 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680416427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136353323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3505 700. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000162 -0.000003034 -0.000001861 2 9 -0.000000570 -0.000001569 -0.000000826 3 9 0.000002036 0.000002640 0.000001355 4 8 0.000000690 0.000000672 0.000000450 5 7 -0.000002023 0.000000909 0.000000621 6 7 -0.000002111 0.000001321 0.000001614 7 7 -0.000003209 0.000002137 0.000001922 8 7 0.000000616 -0.000000954 -0.000000599 9 7 0.000000155 0.000001950 0.000001259 10 6 -0.000002668 0.000002276 0.000001857 11 6 -0.000002145 0.000001231 0.000000924 12 6 -0.000001528 -0.000000368 0.000000047 13 6 0.000000092 -0.000000283 -0.000000071 14 6 0.000000804 -0.000001274 -0.000001011 15 6 0.000002288 -0.000001181 -0.000001197 16 6 0.000000211 -0.000001477 -0.000001170 17 6 -0.000000285 -0.000002554 -0.000001562 18 6 -0.000000112 -0.000001397 -0.000000741 19 6 0.000000030 0.000001433 0.000000811 20 6 0.000000008 -0.000000666 -0.000000523 21 6 -0.000000651 -0.000001095 -0.000000473 22 6 -0.000000707 -0.000000374 -0.000000139 23 6 0.000000116 0.000000682 0.000000405 24 6 0.000000815 0.000001089 0.000000616 25 6 0.000000769 0.000000421 0.000000146 26 6 0.000000484 0.000000182 0.000000043 27 6 0.000001241 0.000001258 0.000000506 28 6 0.000001461 0.000001640 0.000000626 29 6 0.000001145 0.000000813 0.000000432 30 6 0.000000497 -0.000000216 -0.000000283 31 6 0.000000175 -0.000000513 -0.000000485 32 1 -0.000003027 0.000003036 0.000002509 33 1 -0.000002227 0.000000627 0.000000946 34 1 0.000000511 0.000000502 0.000000155 35 1 0.000000353 -0.000001962 -0.000001327 36 1 -0.000000711 -0.000003138 -0.000001930 37 1 -0.000001306 -0.000001903 -0.000000964 38 1 -0.000001242 -0.000000694 -0.000000234 39 1 0.000001379 0.000001939 0.000000966 40 1 0.000001348 0.000000705 0.000000185 41 1 0.000001458 0.000001842 0.000000922 42 1 0.000001359 0.000001136 0.000000510 43 1 0.000000164 -0.000000818 -0.000000536 44 1 -0.000001854 -0.000000997 -0.000000313 45 1 -0.000001725 -0.000000684 -0.000000047 46 1 0.000002727 -0.000000433 -0.000000750 47 1 0.000002730 -0.000001905 -0.000001705 48 1 0.000002597 -0.000000950 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000047 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= -5.91D-12 DEPred=-4.96D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.52252074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-5.033829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014385 10.796720 2.824221 3 9 0 2.463630 9.476467 0.054188 4 8 0 1.049206 8.394199 4.507267 5 7 0 1.083068 11.159942 5.095572 6 7 0 2.108604 10.875457 5.924752 7 7 0 2.701064 12.489798 4.454101 8 7 0 -0.529423 7.361503 6.476581 9 7 0 3.815002 4.264353 11.912643 10 6 0 3.051118 11.699779 5.501928 11 6 0 1.454279 12.114822 4.224515 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084109 9.167655 4.204791 14 6 0 -1.387658 8.321991 4.372564 15 6 0 -1.376610 7.099727 3.447347 16 6 0 -1.519674 7.874212 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035730 7.764611 19 6 0 3.016110 4.736563 11.211094 20 6 0 0.111775 6.450666 8.664174 21 6 0 -0.089856 6.417343 10.052413 22 6 0 0.857274 5.852913 10.892011 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251887 5.351131 8.964620 25 6 0 1.295179 5.914869 8.134210 26 6 0 0.062801 9.644540 2.768813 27 6 0 1.203586 9.323562 2.033319 28 6 0 1.350480 9.800570 0.738705 29 6 0 0.394062 10.599758 0.128397 30 6 0 -0.749454 10.926330 0.851613 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024325 11.735884 5.972635 33 1 0 0.793125 12.501559 3.462187 34 1 0 0.850102 7.942044 5.352280 35 1 0 -2.242516 8.956703 4.125367 36 1 0 -2.739550 7.104383 8.979590 37 1 0 -0.985690 6.851892 10.484633 38 1 0 0.697488 5.832474 11.965095 39 1 0 3.163871 4.934767 8.549110 40 1 0 1.454604 5.937130 7.061526 41 1 0 1.972567 8.706200 2.480957 42 1 0 0.543255 10.955752 -0.885253 43 1 0 -1.529951 11.547876 0.425554 44 1 0 -0.974894 11.057111 4.874055 45 1 0 -0.276501 10.078921 6.177711 46 1 0 -0.498333 6.482903 3.651045 47 1 0 -2.273695 6.494704 3.601349 48 1 0 -1.346462 7.412723 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622000 4.241503 4.796021 0.000000 5 N 5.414209 3.858132 5.491411 2.827823 0.000000 6 N 5.917872 5.159315 6.045390 3.047659 1.349146 7 N 7.604108 5.268632 5.338144 4.416491 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351489 9 N 9.344855 12.619548 13.023644 8.918792 10.073980 10 C 7.198372 5.800427 5.913217 3.990471 2.080810 11 C 6.559023 3.966087 5.036996 3.753274 1.344743 12 C 4.052472 3.005788 5.794373 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744804 3.802999 5.648882 2.946807 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250481 17 C 1.714943 6.302273 9.520393 4.940308 5.874669 18 C 2.541743 6.310379 8.754562 4.026057 5.293265 19 C 8.184123 11.505262 12.134599 7.885957 9.077228 20 C 3.979970 7.583786 9.424360 4.683586 5.987956 21 C 4.700469 8.667728 10.763040 5.996171 6.959760 22 C 6.075080 9.888220 11.539885 6.874586 7.862204 23 C 6.759611 10.151810 11.112336 6.676528 7.915704 24 C 6.290314 9.249866 9.821356 5.529440 7.076578 25 C 4.973015 7.936099 8.907133 4.400261 6.065402 26 C 5.254804 2.375982 3.627868 2.357662 2.958242 27 C 6.423555 3.626439 2.351181 2.647257 3.572704 28 C 7.602490 4.082157 1.346369 4.033696 4.571837 29 C 7.848438 3.620342 2.355929 4.946534 5.045925 30 C 6.926560 2.346919 3.614125 4.796944 4.628596 31 C 5.593914 1.355657 4.073110 3.684525 3.622360 32 H 7.993135 6.874632 6.524474 4.708024 3.122810 33 H 6.729294 3.345981 4.853476 4.245959 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236517 35 H 2.858949 2.265103 6.244395 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001665 6.793053 37 H 4.426902 8.677661 11.295149 6.499879 7.202849 38 H 6.776671 10.749585 12.580447 7.893373 8.701777 39 H 7.115666 9.692843 9.658213 5.725031 7.416838 40 H 4.911202 7.321493 7.915038 3.567320 5.592922 41 H 6.561677 4.514852 2.593004 2.248526 3.694357 42 H 8.887258 4.508549 2.599744 5.991394 6.008607 43 H 7.368474 2.559788 4.514127 5.766984 5.365392 44 H 4.108784 2.313043 6.128051 3.364909 2.072402 45 H 3.472708 3.844656 6.735637 2.717751 2.046475 46 H 4.221847 4.646619 5.538234 2.604044 5.144141 47 H 3.518546 4.379328 6.626878 3.933248 5.938435 48 H 4.646059 3.475219 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389514 0.000000 9 N 9.081483 11.159241 7.616898 0.000000 10 C 1.321597 1.358164 5.708841 9.847149 0.000000 11 C 2.203400 1.322040 5.621469 11.238780 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268461 4.342347 2.936243 9.932594 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704418 6.833289 3.156345 10.327314 6.707202 16 C 4.710353 6.397644 1.304286 8.879957 5.967913 17 C 5.995940 8.001186 2.305011 7.760186 7.316407 18 C 5.206650 7.320443 1.376170 6.856125 6.510839 19 C 8.151994 10.289260 6.471223 1.163349 9.004565 20 C 5.574095 7.803861 2.454857 5.389471 6.796523 21 C 6.461082 8.718086 3.724409 4.831536 7.647009 22 C 7.173942 9.428388 4.867730 3.509040 8.249351 23 C 7.105583 9.309165 5.075066 2.592284 8.079764 24 C 6.307099 8.456188 4.238822 3.509310 7.275599 25 C 5.490974 7.664816 2.858260 4.832212 6.593740 26 C 3.957324 4.230381 4.394375 11.253224 4.541361 27 C 4.286104 4.257661 5.157090 11.402462 4.592498 28 C 5.350253 4.781234 6.512012 12.711430 5.402542 29 C 6.050900 5.254162 7.185998 13.809730 6.094655 30 C 5.823042 5.227660 6.663083 13.695349 6.055411 31 C 4.846147 4.735508 5.331357 12.482891 5.329160 32 H 2.100622 2.150663 6.334492 9.547318 1.081666 33 H 3.230931 2.150410 6.103760 12.181687 3.146732 34 H 3.242910 4.991478 1.871943 8.084207 4.357458 35 H 5.084451 6.085212 3.317764 10.924895 6.118982 36 H 6.859857 8.892864 3.349004 7.722093 8.169678 37 H 6.823214 9.041319 4.066001 5.637483 8.038978 38 H 7.994289 10.234711 5.828123 3.490079 9.040872 39 H 6.579715 8.605916 4.881070 3.490957 7.420473 40 H 5.109505 7.161689 2.511446 5.648274 6.179751 41 H 4.072333 4.328928 4.902364 10.586844 4.387603 42 H 6.988056 5.959709 8.262316 14.807609 6.902104 43 H 6.628152 5.917592 7.425746 14.614084 6.839506 44 H 3.262655 3.967570 4.052660 10.891574 4.125047 45 H 2.527287 4.201077 2.745479 9.134497 3.762566 46 H 5.591099 6.853016 2.959148 9.580231 6.575726 47 H 6.617683 7.836872 3.472864 10.541551 7.684962 48 H 6.028992 6.810041 4.157531 11.270974 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619403 4.331686 4.226574 3.661960 4.345279 19 C 10.280579 8.883289 8.850662 8.888980 9.228017 20 C 7.320898 5.299320 5.225562 4.916104 5.463685 21 C 8.295180 6.323289 6.462115 6.129654 6.763747 22 C 9.166429 7.399306 7.522807 7.323883 7.871963 23 C 9.169153 7.597754 7.555085 7.514611 7.902886 24 C 8.297728 6.772569 6.532894 6.569572 6.831096 25 C 7.331469 5.582438 5.284258 5.209782 5.523497 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557432 3.558755 2.529379 3.631771 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697692 29 C 4.494180 5.048797 4.347016 5.135728 5.138183 30 C 4.200645 4.366722 3.844401 4.425718 4.666267 31 C 3.551999 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552558 33 H 1.080664 2.847614 3.526459 4.801395 5.821319 34 H 4.364511 2.663456 1.921355 2.472200 3.049018 35 H 4.863110 2.745082 2.170145 1.093045 2.158209 36 H 8.081055 5.685930 5.840134 4.953269 5.697661 37 H 8.534692 6.468536 6.753667 6.299219 7.052491 38 H 9.997860 8.253972 8.482726 8.257848 8.857756 39 H 8.554415 7.242204 6.880394 7.045087 7.164566 40 H 6.797978 5.117175 4.578740 4.582197 4.735999 41 H 3.863589 3.802574 2.722950 3.875165 3.838182 42 H 5.318189 6.093943 5.431337 6.189488 6.109520 43 H 4.864068 5.049450 4.694523 5.099556 5.379664 44 H 2.727918 1.090509 2.193503 2.811183 4.225845 45 H 3.309904 1.091116 2.181705 2.753186 4.188165 46 H 5.988328 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705111 27 C 4.868781 7.214312 6.515927 10.419087 7.308476 28 C 6.129099 8.515566 7.875228 11.751146 8.693061 29 C 6.577130 8.977056 8.523976 12.809308 9.494953 30 C 5.864785 8.201889 7.933823 12.641659 9.044855 31 C 4.514004 6.830158 6.574579 11.406433 7.713091 32 H 6.758567 7.926623 7.031015 8.800480 7.105347 33 H 5.676882 7.564087 7.156317 11.192962 8.008634 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646880 6.839747 42 H 7.644923 10.048574 9.603941 13.824433 10.567570 43 H 6.510079 8.765700 8.639046 13.542103 9.826071 44 H 3.359331 5.080114 4.953216 9.799771 6.063431 45 H 2.559073 3.872508 3.486172 8.044689 4.415597 46 H 2.756284 4.797771 4.168814 8.517944 5.050221 47 H 2.702938 4.532674 4.420991 9.432991 5.596839 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949210 7.849425 6.649562 27 C 8.626990 9.520597 9.268621 8.057424 6.989166 28 C 10.013288 10.904901 10.627499 9.395516 8.354353 29 C 10.780206 11.772956 11.622262 10.444062 9.319508 30 C 10.267460 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076602 7.823988 32 H 7.864982 8.296976 8.020520 7.270391 6.782688 33 H 9.012680 9.970501 10.030228 9.139659 8.091003 34 H 5.029859 5.920569 5.767983 4.661205 3.470830 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567899 7.305641 6.341107 42 H 11.858773 12.839062 12.658866 11.460855 10.359855 43 H 11.003302 12.152291 12.248398 11.207926 9.956681 44 H 7.009003 8.164332 8.485000 7.726774 6.498037 45 H 5.334351 6.431890 6.740051 6.042483 4.861830 46 H 6.414722 7.393656 7.255676 6.089228 4.861904 47 H 6.811120 7.960441 8.092355 7.110086 5.798266 48 H 7.818085 8.910453 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412401 6.187804 6.973142 7.047639 33 H 3.029307 3.508534 3.875996 3.858789 3.417016 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009113 5.062306 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272369 9.073411 10.446794 11.099632 10.461927 38 H 9.975283 10.539639 11.924932 12.764265 12.310584 39 H 8.075298 8.096899 9.379065 10.520094 10.510205 40 H 5.840324 6.067437 7.410470 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363929 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985354 4.936079 0.000000 35 H 2.822179 7.099968 4.713908 3.478381 0.000000 36 H 7.829333 8.731700 8.488288 5.171524 5.219350 37 H 9.082472 8.325368 9.186820 5.558742 6.815431 38 H 10.966875 9.045864 10.806723 6.942830 8.936764 39 H 9.374320 7.323510 9.420911 4.961549 8.060676 40 H 7.073793 6.435425 7.515618 2.703076 5.604243 41 H 3.371247 5.057718 4.093733 3.176217 4.531419 42 H 3.392061 7.730271 4.620843 6.934220 6.071493 43 H 2.137771 7.852098 3.940474 6.552809 4.572805 44 H 2.797305 5.163312 2.684341 3.641834 2.564979 45 H 4.096395 4.613532 3.793065 2.552805 3.055603 46 H 4.260119 7.310132 6.158551 2.615639 3.063795 47 H 4.433352 8.529831 6.745892 3.862467 2.517341 48 H 3.079645 7.765025 5.621511 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732042 9.991646 7.243299 5.377512 42 H 11.087154 12.184156 13.834854 11.494655 9.442903 43 H 9.714901 11.114565 13.068600 11.478560 9.188262 44 H 5.966028 7.011602 8.965296 8.253394 6.074676 45 H 4.771270 5.428282 7.243947 6.627369 4.575181 46 H 5.814007 6.860874 8.424753 6.308685 3.967772 47 H 5.432698 7.011857 8.900489 7.515375 5.117023 48 H 6.732082 8.111645 9.907444 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539676 7.164237 6.067642 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758807 4.400522 47 H 4.916983 6.925731 6.014431 4.911438 4.844898 48 H 3.563077 5.188439 4.586213 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676585944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132523014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000020 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1359 731. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000230 -0.000003011 -0.000001870 2 9 -0.000000496 -0.000001592 -0.000000979 3 9 0.000002151 0.000002628 0.000001272 4 8 0.000000620 0.000000840 0.000000274 5 7 -0.000002199 0.000000618 0.000000765 6 7 -0.000002158 0.000001445 0.000001288 7 7 -0.000002718 0.000002069 0.000001814 8 7 0.000000386 -0.000000868 -0.000000660 9 7 0.000000081 0.000001994 0.000001188 10 6 -0.000002749 0.000002374 0.000001995 11 6 -0.000002347 0.000001210 0.000001332 12 6 -0.000001411 -0.000000454 -0.000000018 13 6 0.000000144 -0.000000092 -0.000000136 14 6 0.000000745 -0.000001296 -0.000000932 15 6 0.000002291 -0.000001125 -0.000001091 16 6 0.000000367 -0.000001718 -0.000001102 17 6 -0.000000393 -0.000002545 -0.000001613 18 6 0.000000043 -0.000001399 -0.000000883 19 6 0.000000292 0.000001291 0.000001032 20 6 0.000000039 -0.000000669 -0.000000391 21 6 -0.000000727 -0.000001041 -0.000000638 22 6 -0.000000699 -0.000000364 -0.000000101 23 6 -0.000000016 0.000000744 0.000000408 24 6 0.000000789 0.000001091 0.000000437 25 6 0.000000745 0.000000409 0.000000106 26 6 0.000000521 0.000000169 0.000000056 27 6 0.000001190 0.000001248 0.000000603 28 6 0.000001430 0.000001582 0.000000802 29 6 0.000001127 0.000000871 0.000000322 30 6 0.000000464 -0.000000223 -0.000000211 31 6 0.000000130 -0.000000507 -0.000000339 32 1 -0.000002995 0.000003053 0.000002468 33 1 -0.000002334 0.000000717 0.000000829 34 1 0.000000568 0.000000413 0.000000233 35 1 0.000000348 -0.000001992 -0.000001322 36 1 -0.000000676 -0.000003140 -0.000001859 37 1 -0.000001285 -0.000001877 -0.000000971 38 1 -0.000001218 -0.000000681 -0.000000190 39 1 0.000001388 0.000001911 0.000000993 40 1 0.000001320 0.000000700 0.000000228 41 1 0.000001453 0.000001840 0.000000923 42 1 0.000001364 0.000001150 0.000000484 43 1 0.000000147 -0.000000812 -0.000000543 44 1 -0.000001829 -0.000001024 -0.000000334 45 1 -0.000001685 -0.000000599 -0.000000094 46 1 0.000002703 -0.000000430 -0.000000768 47 1 0.000002722 -0.000001947 -0.000001730 48 1 0.000002596 -0.000000959 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 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 0.000000033 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= 1.41D-11 DEPred=-5.03D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.67953908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55460 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58913 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54023 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000010 0.000004 NO Predicted change in Energy=-3.651969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706261 2 9 0 -2.014386 10.796717 2.824219 3 9 0 2.463640 9.476477 0.054196 4 8 0 1.049205 8.394196 4.507266 5 7 0 1.083065 11.159941 5.095572 6 7 0 2.108608 10.875451 5.924742 7 7 0 2.701054 12.489804 4.454098 8 7 0 -0.529425 7.361498 6.476579 9 7 0 3.815003 4.264357 11.912643 10 6 0 3.051117 11.699778 5.501917 11 6 0 1.454268 12.114828 4.224520 12 6 0 -0.144479 10.404085 5.144578 13 6 0 -0.084110 9.167652 4.204792 14 6 0 -1.387659 8.321987 4.372563 15 6 0 -1.376610 7.099724 3.447344 16 6 0 -1.519676 7.874207 5.800049 17 6 0 -2.201419 7.296699 8.061922 18 6 0 -0.888164 7.035727 7.764610 19 6 0 3.016111 4.736566 11.211094 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089849 6.417357 10.052413 22 6 0 0.857281 5.852929 10.892012 23 6 0 2.034551 5.316112 10.349397 24 6 0 2.251879 5.351118 8.964618 25 6 0 1.295172 5.914854 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350486 9.800576 0.738711 29 6 0 0.394069 10.599765 0.128402 30 6 0 -0.749450 10.926333 0.851616 31 6 0 -0.894095 10.448236 2.145016 32 1 0 4.024328 11.735881 5.972617 33 1 0 0.793107 12.501570 3.462201 34 1 0 0.850101 7.942039 5.352279 35 1 0 -2.242517 8.956699 4.125366 36 1 0 -2.739550 7.104383 8.979591 37 1 0 -0.985678 6.851918 10.484634 38 1 0 0.697501 5.832502 11.965097 39 1 0 3.163859 4.934742 8.549107 40 1 0 1.454591 5.937104 7.061523 41 1 0 1.972570 8.706203 2.480963 42 1 0 0.543265 10.955761 -0.885247 43 1 0 -1.529946 11.547879 0.425556 44 1 0 -0.974897 11.057106 4.874059 45 1 0 -0.276499 10.078916 6.177713 46 1 0 -0.498334 6.482901 3.651042 47 1 0 -2.273695 6.494701 3.601345 48 1 0 -1.346461 7.412722 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414208 3.858132 5.491403 2.827825 0.000000 6 N 5.917876 5.159314 6.045368 3.047654 1.349146 7 N 7.604108 5.268627 5.338131 4.416496 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351491 9 N 9.344855 12.619547 13.023638 8.918790 10.073978 10 C 7.198375 5.800423 5.913194 3.990470 2.080810 11 C 6.559020 3.966084 5.036996 3.753282 1.344743 12 C 4.052470 3.005791 5.794370 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744806 3.802998 5.648887 2.946807 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250482 17 C 1.714943 6.302273 9.520393 4.940307 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293264 19 C 8.184123 11.505261 12.134594 7.885955 9.077226 20 C 3.979970 7.583785 9.424358 4.683585 5.987955 21 C 4.700469 8.667723 10.763032 5.996164 6.959748 22 C 6.075080 9.888216 11.539877 6.874580 7.862193 23 C 6.759610 10.151810 11.112332 6.676526 7.915702 24 C 6.290314 9.249869 9.821357 5.529443 7.076587 25 C 4.973015 7.936103 8.907135 4.400265 6.065412 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572698 28 C 7.602492 4.082157 1.346370 4.033694 4.571830 29 C 7.848440 3.620342 2.355929 4.946533 5.045918 30 C 6.926562 2.346919 3.614125 4.796943 4.628591 31 C 5.593915 1.355657 4.073110 3.684525 3.622357 32 H 7.993140 6.874628 6.524443 4.708021 3.122810 33 H 6.729287 3.345977 4.853490 4.245971 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236520 35 H 2.858949 2.265103 6.244398 3.361204 4.105493 36 H 2.451057 7.214416 10.600126 6.001663 6.793050 37 H 4.426903 8.677652 11.295138 6.499869 7.202829 38 H 6.776671 10.749577 12.580436 7.893365 8.701760 39 H 7.115665 9.692849 9.658219 5.725038 7.416853 40 H 4.911200 7.321501 7.915047 3.567332 5.592943 41 H 6.561677 4.514852 2.593004 2.248523 3.694351 42 H 8.887260 4.508548 2.599744 5.991393 6.008600 43 H 7.368475 2.559787 4.514127 5.766984 5.365387 44 H 4.108779 2.313047 6.128050 3.364909 2.072401 45 H 3.472708 3.844661 6.735634 2.717750 2.046475 46 H 4.221848 4.646618 5.538239 2.604044 5.144142 47 H 3.518549 4.379327 6.626884 3.933248 5.938435 48 H 4.646061 3.475217 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389518 0.000000 9 N 9.081482 11.159245 7.616898 0.000000 10 C 1.321597 1.358164 5.708846 9.847153 0.000000 11 C 2.203400 1.322040 5.621473 11.238781 2.086609 12 C 2.430482 3.595003 3.343613 9.958939 3.466748 13 C 3.268457 4.342347 2.936242 9.932591 4.233656 14 C 4.599274 5.839085 2.466980 10.019225 5.691014 15 C 5.704415 6.833290 3.156345 10.327315 6.707199 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995944 8.001186 2.305011 7.760186 7.316411 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151994 10.289264 6.471223 1.163349 9.004569 20 C 5.574097 7.803865 2.454857 5.389471 6.796528 21 C 6.461074 8.718077 3.724408 4.831536 7.647003 22 C 7.173934 9.428380 4.867729 3.509041 8.249345 23 C 7.105583 9.309169 5.075066 2.592284 8.079769 24 C 6.307110 8.456204 4.238823 3.509310 7.275615 25 C 5.490987 7.664833 2.858262 4.832212 6.593757 26 C 3.957314 4.230376 4.394375 11.253221 4.541352 27 C 4.286087 4.257654 5.157090 11.402457 4.592482 28 C 5.350235 4.781221 6.512012 12.711425 5.402522 29 C 6.050884 5.254148 7.185998 13.809725 6.094636 30 C 5.823031 5.227647 6.663083 13.695345 6.055397 31 C 4.846139 4.735500 5.331357 12.482888 5.329150 32 H 2.100622 2.150663 6.334498 9.547324 1.081666 33 H 3.230931 2.150410 6.103762 12.181688 3.146732 34 H 3.242909 4.991485 1.871943 8.084205 4.357461 35 H 5.084452 6.085211 3.317764 10.924894 6.118982 36 H 6.859861 8.892863 3.349003 7.722092 8.169681 37 H 6.823199 9.041300 4.065998 5.637484 8.038963 38 H 7.994276 10.234696 5.828121 3.490079 9.040859 39 H 6.579732 8.605943 4.881072 3.490957 7.420498 40 H 5.109528 7.161718 2.511448 5.648274 6.179779 41 H 4.072315 4.328924 4.902363 10.586839 4.387587 42 H 6.988039 5.959693 8.262317 14.807604 6.902083 43 H 6.628143 5.917579 7.425747 14.614081 6.839493 44 H 3.262657 3.967569 4.052657 10.891567 4.125048 45 H 2.527291 4.201078 2.745479 9.134490 3.762569 46 H 5.591095 6.853018 2.959148 9.580233 6.575724 47 H 6.617682 7.836872 3.472864 10.541554 7.684961 48 H 6.028986 6.810040 4.157531 11.270975 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619403 4.331682 4.226573 3.661959 4.345280 19 C 10.280581 8.883284 8.850660 8.888980 9.228019 20 C 7.320899 5.299316 5.225560 4.916103 5.463686 21 C 8.295168 6.323277 6.462107 6.129651 6.763749 22 C 9.166419 7.399294 7.522801 7.323881 7.871966 23 C 9.169154 7.597749 7.555082 7.514610 7.902887 24 C 8.297741 6.772571 6.532896 6.569573 6.831096 25 C 7.331483 5.582443 5.284261 5.209783 5.523497 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688137 28 C 4.185378 4.691567 3.804257 4.784197 4.697696 29 C 4.494176 5.048796 4.347016 5.135730 5.138187 30 C 4.200640 4.366722 3.844402 4.425720 4.666269 31 C 3.551996 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526466 4.801397 5.821325 34 H 4.364519 2.663456 1.921355 2.472201 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697664 37 H 8.534670 6.468516 6.753656 6.299215 7.052494 38 H 9.997842 8.253955 8.482717 8.257845 8.857759 39 H 8.554437 7.242212 6.880400 7.045089 7.164565 40 H 6.798004 5.117188 4.578750 4.582200 4.735997 41 H 3.863593 3.802571 2.722949 3.875166 3.838186 42 H 5.318183 6.093941 5.431337 6.189491 6.109524 43 H 4.864061 5.049451 4.694523 5.099557 5.379665 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129100 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809304 9.494952 30 C 5.864786 8.201889 7.933823 12.641656 9.044853 31 C 4.514005 6.830158 6.574579 11.406431 7.713090 32 H 6.758571 7.926630 7.031021 8.800486 7.105354 33 H 5.676883 7.564081 7.156315 11.192962 8.008632 34 H 2.412663 4.131635 3.108426 7.020853 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646875 6.839744 42 H 7.644925 10.048575 9.603941 13.824429 10.567568 43 H 6.510081 8.765700 8.639046 13.542100 9.826070 44 H 3.359329 5.080107 4.953210 9.799765 6.063425 45 H 2.559075 3.872505 3.486169 8.044683 4.415591 46 H 2.756284 4.797773 4.168816 8.517946 5.050223 47 H 2.702939 4.532678 4.420993 9.432994 5.596841 48 H 3.435156 5.726846 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949207 7.849428 6.649566 27 C 8.626983 9.520589 9.268617 8.057425 6.989169 28 C 10.013280 10.904893 10.627495 9.395517 8.354356 29 C 10.780199 11.772948 11.622259 10.444064 9.319511 30 C 10.267454 11.363564 11.376867 10.291347 9.073673 31 C 8.911886 10.034645 10.110763 9.076604 7.823992 32 H 7.864978 8.296973 8.020527 7.270409 6.782707 33 H 9.012667 9.970489 10.030228 9.139672 8.091016 34 H 5.029853 5.920564 5.767981 4.661207 3.470834 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567894 7.305642 6.341110 42 H 11.858766 12.839055 12.658862 11.460857 10.359858 43 H 11.003295 12.152285 12.248395 11.207928 9.956684 44 H 7.008989 8.164318 8.484993 7.726775 6.498040 45 H 5.334336 6.431877 6.740045 6.042484 4.861834 46 H 6.414725 7.393659 7.255677 6.089228 4.861903 47 H 6.811126 7.960447 8.092358 7.110085 5.798264 48 H 7.818086 8.910454 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507426 5.412381 6.187778 6.973118 7.047622 33 H 3.029316 3.508548 3.876008 3.858796 3.417017 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761857 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272358 9.073400 10.446782 11.099621 10.461917 38 H 9.975273 10.539629 11.924921 12.764255 12.310574 39 H 8.075304 8.096905 9.379070 10.520099 10.510211 40 H 5.840333 6.067446 7.410479 8.422189 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907889 4.960291 4.030878 45 H 3.453172 4.465108 5.683951 6.108610 5.413789 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985355 4.936089 0.000000 35 H 2.822181 7.099967 4.713906 3.478382 0.000000 36 H 7.829333 8.731707 8.488279 5.171523 5.219350 37 H 9.082461 8.325356 9.186796 5.558733 6.815426 38 H 10.966866 9.045854 10.806704 6.942823 8.936761 39 H 9.374326 7.323537 9.420933 4.961554 8.060678 40 H 7.073801 6.435454 7.515643 2.703088 5.604246 41 H 3.371247 5.057697 4.093748 3.176215 4.531420 42 H 3.392062 7.730244 4.620849 6.934219 6.071497 43 H 2.137771 7.852082 3.940471 6.552809 4.572807 44 H 2.797307 5.163314 2.684336 3.641834 2.564978 45 H 4.096397 4.613536 3.793062 2.552805 3.055606 46 H 4.260120 7.310128 6.158560 2.615639 3.063795 47 H 4.433353 8.529829 6.745896 3.862468 2.517341 48 H 3.079646 7.765018 5.621517 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991634 7.243305 5.377521 42 H 11.087155 12.184144 13.834844 11.494661 9.442911 43 H 9.714902 11.114555 13.068591 11.478566 9.188270 44 H 5.966021 7.011581 8.965278 8.253400 6.074686 45 H 4.771266 5.428261 7.243929 6.627375 4.575193 46 H 5.814010 6.860878 8.424757 6.308684 3.967768 47 H 5.432703 7.011865 8.900497 7.515372 5.117016 48 H 6.732084 8.111647 9.907446 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956903 4.509781 0.000000 45 H 4.539672 7.164236 6.067644 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758806 4.400523 47 H 4.916987 6.925736 6.014433 4.911437 4.844900 48 H 3.563081 5.188443 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679069322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135006212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.98D-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 -0.000000188 -0.000003024 -0.000001878 2 9 -0.000000491 -0.000001597 -0.000000869 3 9 0.000002091 0.000002632 0.000001312 4 8 0.000000645 0.000000664 0.000000469 5 7 -0.000002022 0.000000737 0.000000859 6 7 -0.000002269 0.000001425 0.000001351 7 7 -0.000002885 0.000002234 0.000001996 8 7 0.000000500 -0.000000898 -0.000000679 9 7 0.000000153 0.000001951 0.000001256 10 6 -0.000002703 0.000002263 0.000001873 11 6 -0.000002316 0.000001066 0.000000996 12 6 -0.000001444 -0.000000282 0.000000060 13 6 0.000000105 -0.000000211 -0.000000120 14 6 0.000000786 -0.000001281 -0.000000987 15 6 0.000002294 -0.000001173 -0.000001194 16 6 0.000000353 -0.000001548 -0.000001088 17 6 -0.000000353 -0.000002550 -0.000001527 18 6 -0.000000033 -0.000001377 -0.000000866 19 6 -0.000000025 0.000001469 0.000000765 20 6 0.000000026 -0.000000686 -0.000000476 21 6 -0.000000668 -0.000001085 -0.000000474 22 6 -0.000000670 -0.000000391 -0.000000135 23 6 0.000000146 0.000000662 0.000000424 24 6 0.000000812 0.000001088 0.000000635 25 6 0.000000792 0.000000410 0.000000132 26 6 0.000000474 0.000000191 -0.000000022 27 6 0.000001157 0.000001268 0.000000594 28 6 0.000001514 0.000001579 0.000000693 29 6 0.000001109 0.000000864 0.000000366 30 6 0.000000431 -0.000000208 -0.000000215 31 6 0.000000179 -0.000000564 -0.000000389 32 1 -0.000003019 0.000003047 0.000002501 33 1 -0.000002293 0.000000686 0.000000855 34 1 0.000000536 0.000000487 0.000000151 35 1 0.000000365 -0.000001970 -0.000001333 36 1 -0.000000722 -0.000003145 -0.000001893 37 1 -0.000001303 -0.000001900 -0.000000966 38 1 -0.000001242 -0.000000690 -0.000000232 39 1 0.000001365 0.000001942 0.000000974 40 1 0.000001339 0.000000706 0.000000201 41 1 0.000001452 0.000001852 0.000000905 42 1 0.000001370 0.000001146 0.000000476 43 1 0.000000163 -0.000000813 -0.000000547 44 1 -0.000001838 -0.000001013 -0.000000307 45 1 -0.000001717 -0.000000658 -0.000000102 46 1 0.000002714 -0.000000430 -0.000000756 47 1 0.000002733 -0.000001911 -0.000001711 48 1 0.000002596 -0.000000959 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000029 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= 0.00D+00 DEPred=-3.65D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.40280366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.213973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796720 2.824221 3 9 0 2.463630 9.476469 0.054187 4 8 0 1.049206 8.394199 4.507266 5 7 0 1.083068 11.159941 5.095573 6 7 0 2.108603 10.875454 5.924753 7 7 0 2.701065 12.489796 4.454104 8 7 0 -0.529423 7.361502 6.476580 9 7 0 3.815003 4.264356 11.912643 10 6 0 3.051117 11.699777 5.501931 11 6 0 1.454281 12.114820 4.224516 12 6 0 -0.144478 10.404089 5.144575 13 6 0 -0.084109 9.167655 4.204790 14 6 0 -1.387659 8.321990 4.372563 15 6 0 -1.376610 7.099726 3.447346 16 6 0 -1.519675 7.874211 5.800050 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035730 7.764611 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089855 6.417346 10.052412 22 6 0 0.857275 5.852916 10.892011 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251886 5.351131 8.964620 25 6 0 1.295179 5.914868 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203586 9.323562 2.033318 28 6 0 1.350480 9.800571 0.738705 29 6 0 0.394062 10.599759 0.128398 30 6 0 -0.749455 10.926331 0.851613 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024324 11.735881 5.972639 33 1 0 0.793127 12.501559 3.462189 34 1 0 0.850102 7.942043 5.352279 35 1 0 -2.242516 8.956702 4.125366 36 1 0 -2.739550 7.104383 8.979590 37 1 0 -0.985689 6.851895 10.484633 38 1 0 0.697490 5.832479 11.965095 39 1 0 3.163871 4.934765 8.549110 40 1 0 1.454603 5.937128 7.061525 41 1 0 1.972566 8.706200 2.480957 42 1 0 0.543255 10.955754 -0.885253 43 1 0 -1.529951 11.547877 0.425554 44 1 0 -0.974894 11.057111 4.874055 45 1 0 -0.276502 10.078920 6.177711 46 1 0 -0.498334 6.482903 3.651044 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346462 7.412723 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414208 3.858133 5.491412 2.827823 0.000000 6 N 5.917870 5.159316 6.045391 3.047658 1.349146 7 N 7.604108 5.268634 5.338144 4.416490 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351488 9 N 9.344855 12.619547 13.023644 8.918792 10.073977 10 C 7.198371 5.800428 5.913218 3.990470 2.080810 11 C 6.559023 3.966089 5.036996 3.753273 1.344743 12 C 4.052472 3.005788 5.794373 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900306 2.441653 3.831605 15 C 3.744804 3.802999 5.648882 2.946807 5.025138 16 C 1.735294 4.200162 7.172788 2.922469 4.250480 17 C 1.714943 6.302272 9.520393 4.940308 5.874667 18 C 2.541743 6.310379 8.754562 4.026056 5.293263 19 C 8.184123 11.505261 12.134599 7.885957 9.077225 20 C 3.979970 7.583785 9.424360 4.683585 5.987954 21 C 4.700469 8.667727 10.763039 5.996170 6.959757 22 C 6.075080 9.888219 11.539884 6.874585 7.862200 23 C 6.759611 10.151810 11.112336 6.676527 7.915701 24 C 6.290314 9.249866 9.821357 5.529440 7.076576 25 C 4.973015 7.936099 8.907133 4.400261 6.065401 26 C 5.254804 2.375982 3.627868 2.357662 2.958243 27 C 6.423555 3.626439 2.351181 2.647257 3.572704 28 C 7.602490 4.082157 1.346369 4.033696 4.571837 29 C 7.848438 3.620342 2.355929 4.946534 5.045926 30 C 6.926560 2.346919 3.614125 4.796944 4.628597 31 C 5.593914 1.355657 4.073110 3.684525 3.622361 32 H 7.993133 6.874633 6.524475 4.708023 3.122810 33 H 6.729295 3.345983 4.853475 4.245959 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236516 35 H 2.858949 2.265102 6.244395 3.361204 4.105493 36 H 2.451056 7.214415 10.600126 6.001664 6.793051 37 H 4.426902 8.677659 11.295148 6.499877 7.202845 38 H 6.776671 10.749583 12.580446 7.893372 8.701773 39 H 7.115666 9.692843 9.658215 5.725031 7.416837 40 H 4.911202 7.321493 7.915039 3.567321 5.592922 41 H 6.561677 4.514852 2.593004 2.248526 3.694356 42 H 8.887258 4.508549 2.599744 5.991395 6.008608 43 H 7.368473 2.559788 4.514127 5.766984 5.365393 44 H 4.108784 2.313043 6.128050 3.364909 2.072402 45 H 3.472707 3.844655 6.735637 2.717751 2.046475 46 H 4.221847 4.646619 5.538235 2.604045 5.144141 47 H 3.518546 4.379328 6.626879 3.933248 5.938435 48 H 4.646060 3.475219 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428494 6.389512 0.000000 9 N 9.081478 11.159235 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847144 0.000000 11 C 2.203400 1.322040 5.621468 11.238777 2.086609 12 C 2.430481 3.595003 3.343614 9.958943 3.466748 13 C 3.268461 4.342347 2.936243 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704417 6.833290 3.156345 10.327314 6.707202 16 C 4.710352 6.397644 1.304286 8.879957 5.967912 17 C 5.995937 8.001184 2.305011 7.760186 7.316405 18 C 5.206647 7.320441 1.376170 6.856126 6.510836 19 C 8.151990 10.289255 6.471223 1.163349 9.004559 20 C 5.574091 7.803858 2.454857 5.389471 6.796519 21 C 6.461077 8.718081 3.724409 4.831536 7.647004 22 C 7.173936 9.428382 4.867730 3.509041 8.249345 23 C 7.105578 9.309160 5.075066 2.592284 8.079759 24 C 6.307097 8.456184 4.238822 3.509310 7.275595 25 C 5.490971 7.664813 2.858261 4.832212 6.593737 26 C 3.957325 4.230382 4.394375 11.253223 4.541362 27 C 4.286104 4.257662 5.157090 11.402461 4.592499 28 C 5.350254 4.781235 6.512012 12.711430 5.402544 29 C 6.050901 5.254164 7.185997 13.809729 6.094657 30 C 5.823043 5.227662 6.663083 13.695348 6.055413 31 C 4.846147 4.735510 5.331357 12.482890 5.329161 32 H 2.100622 2.150663 6.334490 9.547311 1.081666 33 H 3.230931 2.150410 6.103759 12.181684 3.146732 34 H 3.242908 4.991477 1.871943 8.084207 4.357457 35 H 5.084451 6.085213 3.317764 10.924895 6.118983 36 H 6.859854 8.892862 3.349004 7.722093 8.169675 37 H 6.823208 9.041314 4.066000 5.637483 8.038972 38 H 7.994284 10.234704 5.828123 3.490079 9.040865 39 H 6.579713 8.605914 4.881071 3.490957 7.420471 40 H 5.109504 7.161688 2.511446 5.648274 6.179750 41 H 4.072334 4.328928 4.902364 10.586843 4.387603 42 H 6.988057 5.959711 8.262316 14.807609 6.902105 43 H 6.628154 5.917594 7.425746 14.614083 6.839508 44 H 3.262655 3.967571 4.052661 10.891573 4.125047 45 H 2.527287 4.201077 2.745479 9.134496 3.762566 46 H 5.591099 6.853016 2.959148 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028992 6.810042 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732629 4.781311 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345279 19 C 10.280576 8.883288 8.850662 8.888980 9.228018 20 C 7.320896 5.299319 5.225562 4.916104 5.463686 21 C 8.295176 6.323288 6.462114 6.129653 6.763748 22 C 9.166425 7.399304 7.522806 7.323883 7.871964 23 C 9.169150 7.597753 7.555084 7.514611 7.902886 24 C 8.297726 6.772568 6.532894 6.569572 6.831097 25 C 7.331467 5.582439 5.284258 5.209782 5.523498 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631771 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697692 29 C 4.494181 5.048797 4.347016 5.135728 5.138183 30 C 4.200647 4.366721 3.844401 4.425718 4.666267 31 C 3.552001 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526459 4.801395 5.821320 34 H 4.364510 2.663456 1.921355 2.472200 3.049018 35 H 4.863111 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697662 37 H 8.534687 6.468533 6.753666 6.299218 7.052492 38 H 9.997855 8.253969 8.482725 8.257847 8.857756 39 H 8.554414 7.242204 6.880395 7.045087 7.164566 40 H 6.797978 5.117176 4.578741 4.582198 4.736000 41 H 3.863588 3.802574 2.722950 3.875165 3.838183 42 H 5.318190 6.093943 5.431337 6.189488 6.109520 43 H 4.864070 5.049450 4.694523 5.099556 5.379664 44 H 2.727918 1.090509 2.193503 2.811184 4.225845 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988328 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713091 32 H 6.758566 7.926620 7.031011 8.800473 7.105342 33 H 5.676882 7.564087 7.156316 11.192959 8.008632 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889206 7.110275 6.236284 9.646879 6.839747 42 H 7.644923 10.048574 9.603941 13.824432 10.567570 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359332 5.080114 4.953216 9.799770 6.063430 45 H 2.559072 3.872507 3.486171 8.044688 4.415596 46 H 2.756284 4.797771 4.168815 8.517944 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999664 8.949209 7.849425 6.649562 27 C 8.626990 9.520596 9.268620 8.057424 6.989167 28 C 10.013287 10.904900 10.627498 9.395516 8.354353 29 C 10.780205 11.772955 11.622262 10.444062 9.319508 30 C 10.267459 11.363569 11.376869 10.291345 9.073670 31 C 8.911891 10.034650 10.110765 9.076602 7.823988 32 H 7.864975 8.296969 8.020513 7.270386 6.782684 33 H 9.012677 9.970498 10.030225 9.139658 8.091002 34 H 5.029858 5.920569 5.767982 4.661205 3.470830 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174311 8.951588 8.567898 7.305641 6.341107 42 H 11.858773 12.839062 12.658865 11.460855 10.359855 43 H 11.003300 12.152290 12.248397 11.207926 9.956681 44 H 7.009002 8.164330 8.484999 7.726774 6.498038 45 H 5.334349 6.431889 6.740050 6.042483 4.861830 46 H 6.414723 7.393657 7.255676 6.089229 4.861905 47 H 6.811121 7.960442 8.092356 7.110086 5.798267 48 H 7.818085 8.910453 8.888919 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412402 6.187806 6.973144 7.047641 33 H 3.029307 3.508534 3.875995 3.858789 3.417017 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009113 5.062306 4.101966 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272368 9.073410 10.446792 11.099631 10.461926 38 H 9.975281 10.539638 11.924931 12.764264 12.310582 39 H 8.075298 8.096900 9.379065 10.520095 10.510205 40 H 5.840325 6.067438 7.410471 8.422181 8.265169 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960289 4.030876 45 H 3.453172 4.465111 5.683954 6.108610 5.413788 46 H 3.330038 3.685500 4.786100 5.491258 5.257749 47 H 4.009214 4.748962 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985353 4.936078 0.000000 35 H 2.822179 7.099968 4.713909 3.478381 0.000000 36 H 7.829333 8.731696 8.488288 5.171523 5.219350 37 H 9.082470 8.325361 9.186816 5.558741 6.815431 38 H 10.966874 9.045856 10.806719 6.942829 8.936764 39 H 9.374321 7.323507 9.420910 4.961549 8.060676 40 H 7.073794 6.435423 7.515618 2.703077 5.604244 41 H 3.371247 5.057719 4.093732 3.176217 4.531419 42 H 3.392061 7.730273 4.620843 6.934220 6.071494 43 H 2.137771 7.852100 3.940476 6.552809 4.572805 44 H 2.797304 5.163312 2.684342 3.641834 2.564979 45 H 4.096395 4.613532 3.793065 2.552806 3.055602 46 H 4.260119 7.310131 6.158551 2.615639 3.063795 47 H 4.433352 8.529830 6.745893 3.862468 2.517341 48 H 3.079646 7.765026 5.621512 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732041 9.991644 7.243300 5.377513 42 H 11.087154 12.184154 13.834853 11.494656 9.442904 43 H 9.714900 11.114563 13.068598 11.478561 9.188263 44 H 5.966028 7.011601 8.965294 8.253394 6.074678 45 H 4.771269 5.428279 7.243945 6.627370 4.575182 46 H 5.814008 6.860875 8.424754 6.308686 3.967772 47 H 5.432698 7.011858 8.900491 7.515376 5.117023 48 H 6.732082 8.111646 9.907444 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539676 7.164237 6.067641 1.773169 0.000000 46 H 3.523848 6.455175 6.092781 4.758807 4.400522 47 H 4.916984 6.925732 6.014431 4.911439 4.844898 48 H 3.563077 5.188439 4.586214 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677318452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133255513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000014 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2022 1021. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2862 2406. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000234 -0.000003005 -0.000001881 2 9 -0.000000449 -0.000001601 -0.000001028 3 9 0.000002184 0.000002623 0.000001244 4 8 0.000000582 0.000000831 0.000000287 5 7 -0.000001998 0.000000499 0.000000942 6 7 -0.000002381 0.000001544 0.000001101 7 7 -0.000002490 0.000002150 0.000001851 8 7 0.000000338 -0.000000832 -0.000000717 9 7 0.000000085 0.000001992 0.000001194 10 6 -0.000002740 0.000002322 0.000002020 11 6 -0.000002642 0.000001092 0.000001344 12 6 -0.000001320 -0.000000331 0.000000008 13 6 0.000000146 -0.000000092 -0.000000165 14 6 0.000000726 -0.000001316 -0.000000934 15 6 0.000002294 -0.000001120 -0.000001097 16 6 0.000000442 -0.000001740 -0.000001071 17 6 -0.000000452 -0.000002531 -0.000001567 18 6 0.000000058 -0.000001388 -0.000000946 19 6 0.000000144 0.000001377 0.000000900 20 6 0.000000044 -0.000000683 -0.000000383 21 6 -0.000000733 -0.000001041 -0.000000546 22 6 -0.000000573 -0.000000425 -0.000000152 23 6 0.000000051 0.000000708 0.000000444 24 6 0.000000778 0.000001082 0.000000604 25 6 0.000000808 0.000000379 0.000000077 26 6 0.000000572 0.000000166 -0.000000004 27 6 0.000001114 0.000001257 0.000000671 28 6 0.000001454 0.000001541 0.000000860 29 6 0.000001113 0.000000903 0.000000276 30 6 0.000000410 -0.000000217 -0.000000156 31 6 0.000000110 -0.000000532 -0.000000277 32 1 -0.000002987 0.000003060 0.000002460 33 1 -0.000002330 0.000000749 0.000000799 34 1 0.000000580 0.000000433 0.000000201 35 1 0.000000352 -0.000002004 -0.000001319 36 1 -0.000000680 -0.000003149 -0.000001851 37 1 -0.000001298 -0.000001868 -0.000000978 38 1 -0.000001233 -0.000000670 -0.000000208 39 1 0.000001364 0.000001921 0.000000980 40 1 0.000001308 0.000000707 0.000000210 41 1 0.000001454 0.000001847 0.000000905 42 1 0.000001372 0.000001154 0.000000466 43 1 0.000000150 -0.000000808 -0.000000557 44 1 -0.000001812 -0.000001052 -0.000000318 45 1 -0.000001698 -0.000000592 -0.000000116 46 1 0.000002699 -0.000000427 -0.000000769 47 1 0.000002723 -0.000001946 -0.000001730 48 1 0.000002596 -0.000000964 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001346 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 0.000000042 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= -2.73D-12 DEPred=-3.21D-12 R= 8.49D-01 Trust test= 8.49D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.31125055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.705043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014387 10.796716 2.824218 3 9 0 2.463640 9.476480 0.054196 4 8 0 1.049204 8.394195 4.507265 5 7 0 1.083064 11.159938 5.095574 6 7 0 2.108607 10.875446 5.924744 7 7 0 2.701056 12.489800 4.454103 8 7 0 -0.529426 7.361497 6.476578 9 7 0 3.815005 4.264363 11.912643 10 6 0 3.051117 11.699772 5.501922 11 6 0 1.454269 12.114826 4.224524 12 6 0 -0.144480 10.404083 5.144578 13 6 0 -0.084111 9.167651 4.204791 14 6 0 -1.387660 8.321986 4.372561 15 6 0 -1.376610 7.099724 3.447343 16 6 0 -1.519677 7.874205 5.800047 17 6 0 -2.201420 7.296698 8.061921 18 6 0 -0.888165 7.035727 7.764609 19 6 0 3.016113 4.736570 11.211094 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089847 6.417362 10.052412 22 6 0 0.857284 5.852934 10.892012 23 6 0 2.034553 5.316115 10.349396 24 6 0 2.251879 5.351117 8.964618 25 6 0 1.295171 5.914852 8.134206 26 6 0 0.062801 9.644540 2.768815 27 6 0 1.203589 9.323566 2.033323 28 6 0 1.350486 9.800578 0.738711 29 6 0 0.394069 10.599767 0.128403 30 6 0 -0.749450 10.926334 0.851616 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024328 11.735873 5.972622 33 1 0 0.793109 12.501571 3.462205 34 1 0 0.850101 7.942038 5.352278 35 1 0 -2.242518 8.956698 4.125365 36 1 0 -2.739549 7.104383 8.979590 37 1 0 -0.985675 6.851925 10.484633 38 1 0 0.697504 5.832511 11.965097 39 1 0 3.163857 4.934739 8.549107 40 1 0 1.454588 5.937100 7.061521 41 1 0 1.972570 8.706204 2.480962 42 1 0 0.543265 10.955764 -0.885246 43 1 0 -1.529947 11.547880 0.425556 44 1 0 -0.974897 11.057105 4.874059 45 1 0 -0.276502 10.078914 6.177713 46 1 0 -0.498334 6.482900 3.651041 47 1 0 -2.273695 6.494700 3.601343 48 1 0 -1.346462 7.412721 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414206 3.858134 5.491403 2.827824 0.000000 6 N 5.917873 5.159315 6.045368 3.047652 1.349146 7 N 7.604106 5.268630 5.338131 4.416494 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351489 9 N 9.344855 12.619545 13.023637 8.918789 10.073971 10 C 7.198373 5.800426 5.913194 3.990468 2.080810 11 C 6.559019 3.966087 5.036996 3.753281 1.344743 12 C 4.052469 3.005791 5.794370 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744806 3.802998 5.648888 2.946806 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250481 17 C 1.714943 6.302272 9.520393 4.940307 5.874664 18 C 2.541743 6.310379 8.754561 4.026056 5.293261 19 C 8.184123 11.505259 12.134593 7.885954 9.077220 20 C 3.979970 7.583785 9.424357 4.683584 5.987950 21 C 4.700469 8.667721 10.763031 5.996163 6.959741 22 C 6.075080 9.888214 11.539875 6.874579 7.862185 23 C 6.759610 10.151808 11.112331 6.676525 7.915696 24 C 6.290314 9.249869 9.821358 5.529443 7.076583 25 C 4.973015 7.936104 8.907136 4.400266 6.065410 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647254 3.572699 28 C 7.602492 4.082157 1.346370 4.033693 4.571830 29 C 7.848440 3.620342 2.355929 4.946533 5.045919 30 C 6.926562 2.346919 3.614125 4.796942 4.628592 31 C 5.593915 1.355657 4.073110 3.684524 3.622358 32 H 7.993137 6.874630 6.524443 4.708019 3.122810 33 H 6.729288 3.345982 4.853490 4.245971 2.133530 34 H 4.077172 4.769231 5.746972 0.978843 3.236519 35 H 2.858949 2.265103 6.244399 3.361204 4.105493 36 H 2.451057 7.214415 10.600126 6.001663 6.793047 37 H 4.426903 8.677649 11.295135 6.499866 7.202820 38 H 6.776671 10.749574 12.580433 7.893363 8.701751 39 H 7.115665 9.692850 9.658220 5.725040 7.416852 40 H 4.911200 7.321503 7.915049 3.567335 5.592944 41 H 6.561677 4.514852 2.593004 2.248523 3.694351 42 H 8.887261 4.508548 2.599745 5.991393 6.008601 43 H 7.368475 2.559787 4.514127 5.766983 5.365389 44 H 4.108779 2.313048 6.128049 3.364909 2.072401 45 H 3.472706 3.844660 6.735634 2.717751 2.046475 46 H 4.221849 4.646618 5.538240 2.604044 5.144141 47 H 3.518550 4.379327 6.626885 3.933247 5.938435 48 H 4.646062 3.475217 4.927559 3.337845 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389516 0.000000 9 N 9.081473 11.159235 7.616897 0.000000 10 C 1.321597 1.358164 5.708842 9.847141 0.000000 11 C 2.203400 1.322040 5.621471 11.238774 2.086609 12 C 2.430481 3.595003 3.343612 9.958936 3.466748 13 C 3.268457 4.342347 2.936242 9.932590 4.233655 14 C 4.599272 5.839086 2.466980 10.019225 5.691014 15 C 5.704413 6.833290 3.156345 10.327316 6.707198 16 C 4.710354 6.397646 1.304286 8.879956 5.967914 17 C 5.995939 8.001183 2.305011 7.760186 7.316406 18 C 5.206648 7.320442 1.376170 6.856125 6.510838 19 C 8.151985 10.289254 6.471223 1.163349 9.004558 20 C 5.574091 7.803858 2.454857 5.389471 6.796520 21 C 6.461065 8.718068 3.724408 4.831536 7.646992 22 C 7.173924 9.428369 4.867729 3.509041 8.249333 23 C 7.105575 9.309160 5.075066 2.592284 8.079759 24 C 6.307105 8.456199 4.238823 3.509309 7.275608 25 C 5.490982 7.664829 2.858262 4.832212 6.593752 26 C 3.957314 4.230377 4.394374 11.253219 4.541353 27 C 4.286087 4.257655 5.157089 11.402456 4.592482 28 C 5.350235 4.781223 6.512012 12.711423 5.402523 29 C 6.050885 5.254151 7.185998 13.809724 6.094639 30 C 5.823032 5.227651 6.663083 13.695344 6.055399 31 C 4.846140 4.735503 5.331357 12.482887 5.329152 32 H 2.100622 2.150663 6.334493 9.547310 1.081666 33 H 3.230931 2.150410 6.103762 12.181682 3.146733 34 H 3.242905 4.991482 1.871943 8.084204 4.357457 35 H 5.084451 6.085212 3.317764 10.924894 6.118982 36 H 6.859855 8.892859 3.349004 7.722092 8.169676 37 H 6.823188 9.041289 4.065997 5.637484 8.038951 38 H 7.994264 10.234683 5.828121 3.490079 9.040845 39 H 6.579729 8.605939 4.881072 3.490956 7.420493 40 H 5.109527 7.161717 2.511449 5.648274 6.179778 41 H 4.072314 4.328923 4.902363 10.586837 4.387586 42 H 6.988040 5.959696 8.262317 14.807603 6.902085 43 H 6.628145 5.917583 7.425747 14.614079 6.839496 44 H 3.262657 3.967569 4.052658 10.891565 4.125048 45 H 2.527291 4.201078 2.745478 9.134487 3.762569 46 H 5.591093 6.853018 2.959148 9.580234 6.575722 47 H 6.617680 7.836873 3.472865 10.541555 7.684959 48 H 6.028985 6.810041 4.157531 11.270976 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162684 4.732625 4.781309 3.914690 4.691849 18 C 6.619400 4.331681 4.226572 3.661959 4.345280 19 C 10.280573 8.883281 8.850659 8.888980 9.228020 20 C 7.320894 5.299314 5.225559 4.916103 5.463687 21 C 8.295160 6.323272 6.462105 6.129651 6.763751 22 C 9.166411 7.399290 7.522799 7.323881 7.871967 23 C 9.169148 7.597746 7.555081 7.514610 7.902888 24 C 8.297737 6.772571 6.532897 6.569573 6.831097 25 C 7.331481 5.582443 5.284262 5.209784 5.523497 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185380 4.691567 3.804257 4.784198 4.697697 29 C 4.494178 5.048796 4.347016 5.135730 5.138188 30 C 4.200643 4.366722 3.844401 4.425720 4.666270 31 C 3.551999 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157543 6.595789 7.552552 33 H 1.080664 2.847614 3.526467 4.801399 5.821328 34 H 4.364517 2.663456 1.921355 2.472201 3.049018 35 H 4.863111 2.745084 2.170146 1.093045 2.158209 36 H 8.081047 5.685924 5.840132 4.953269 5.697665 37 H 8.534661 6.468511 6.753653 6.299214 7.052495 38 H 9.997832 8.253950 8.482714 8.257844 8.857760 39 H 8.554435 7.242212 6.880402 7.045090 7.164566 40 H 6.798004 5.117190 4.578752 4.582201 4.735997 41 H 3.863592 3.802570 2.722949 3.875167 3.838187 42 H 5.318186 6.093941 5.431337 6.189491 6.109525 43 H 4.864065 5.049451 4.694523 5.099558 5.379666 44 H 2.727914 1.090509 2.193503 2.811183 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768983 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715610 10.202073 6.705108 27 C 4.868782 7.214311 6.515925 10.419082 7.308473 28 C 6.129101 8.515565 7.875227 11.751140 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864786 8.201889 7.933823 12.641655 9.044853 31 C 4.514005 6.830157 6.574578 11.406429 7.713089 32 H 6.758569 7.926624 7.031015 8.800473 7.105345 33 H 5.676883 7.564079 7.156313 11.192956 8.008629 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646874 6.839744 42 H 7.644925 10.048575 9.603941 13.824428 10.567568 43 H 6.510081 8.765700 8.639046 13.542099 9.826070 44 H 3.359329 5.080107 4.953210 9.799762 6.063424 45 H 2.559074 3.872502 3.486167 8.044680 4.415589 46 H 2.756284 4.797774 4.168816 8.517947 5.050224 47 H 2.702939 4.532680 4.420994 9.432996 5.596843 48 H 3.435156 5.726847 5.396894 10.189281 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949206 7.849428 6.649566 27 C 8.626981 9.520587 9.268616 8.057426 6.989170 28 C 10.013278 10.904891 10.627494 9.395518 8.354356 29 C 10.780197 11.772947 11.622258 10.444064 9.319512 30 C 10.267452 11.363562 11.376865 10.291347 9.073673 31 C 8.911884 10.034643 10.110762 9.076604 7.823992 32 H 7.864966 8.296959 8.020515 7.270401 6.782700 33 H 9.012660 9.970483 10.030223 9.139669 8.091015 34 H 5.029852 5.920563 5.767980 4.661208 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567894 7.305642 6.341110 42 H 11.858765 12.839053 12.658862 11.460857 10.359859 43 H 11.003293 12.152283 12.248394 11.207928 9.956685 44 H 7.008985 8.164315 8.484991 7.726775 6.498041 45 H 5.334332 6.431873 6.740042 6.042484 4.861834 46 H 6.414727 7.393661 7.255679 6.089229 4.861904 47 H 6.811128 7.960449 8.092360 7.110086 5.798265 48 H 7.818087 8.910455 8.888921 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507426 5.412381 6.187779 6.973120 7.047624 33 H 3.029318 3.508548 3.876009 3.858799 3.417021 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761857 4.048072 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586967 10.019022 9.199553 37 H 8.272355 9.073397 10.446779 11.099618 10.461914 38 H 9.975270 10.539626 11.924918 12.764252 12.310572 39 H 8.075305 8.096906 9.379071 10.520101 10.510212 40 H 5.840335 6.067449 7.410481 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960290 4.030878 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433572 48 H 2.665095 3.207626 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985351 4.936088 0.000000 35 H 2.822181 7.099967 4.713909 3.478382 0.000000 36 H 7.829333 8.731700 8.488278 5.171523 5.219350 37 H 9.082458 8.325342 9.186788 5.558731 6.815425 38 H 10.966863 9.045838 10.806696 6.942821 8.936760 39 H 9.374327 7.323531 9.420932 4.961555 8.060679 40 H 7.073803 6.435451 7.515645 2.703090 5.604247 41 H 3.371247 5.057696 4.093748 3.176214 4.531421 42 H 3.392062 7.730247 4.620852 6.934219 6.071497 43 H 2.137771 7.852085 3.940476 6.552809 4.572807 44 H 2.797306 5.163314 2.684335 3.641834 2.564979 45 H 4.096397 4.613536 3.793062 2.552806 3.055605 46 H 4.260120 7.310125 6.158562 2.615639 3.063795 47 H 4.433354 8.529827 6.745898 3.862468 2.517341 48 H 3.079647 7.765017 5.621521 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732028 9.991632 7.243307 5.377524 42 H 11.087155 12.184142 13.834841 11.494662 9.442913 43 H 9.714901 11.114552 13.068588 11.478567 9.188272 44 H 5.966021 7.011577 8.965274 8.253401 6.074689 45 H 4.771263 5.428255 7.243924 6.627376 4.575196 46 H 5.814011 6.860879 8.424759 6.308684 3.967768 47 H 5.432704 7.011868 8.900500 7.515372 5.117016 48 H 6.732085 8.111647 9.907447 8.018071 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956902 4.509780 0.000000 45 H 4.539672 7.164236 6.067643 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758806 4.400523 47 H 4.916988 6.925737 6.014434 4.911438 4.844900 48 H 3.563082 5.188445 4.586216 4.420224 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680654358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136591244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2038 1005. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000208 -0.000003024 -0.000001877 2 9 -0.000000554 -0.000001578 -0.000000814 3 9 0.000002036 0.000002639 0.000001354 4 8 0.000000689 0.000000659 0.000000440 5 7 -0.000002091 0.000000877 0.000000694 6 7 -0.000002086 0.000001300 0.000001598 7 7 -0.000003158 0.000002112 0.000002007 8 7 0.000000564 -0.000000961 -0.000000542 9 7 0.000000174 0.000001938 0.000001274 10 6 -0.000002699 0.000002342 0.000001791 11 6 -0.000002086 0.000001228 0.000000871 12 6 -0.000001531 -0.000000375 0.000000060 13 6 0.000000105 -0.000000269 -0.000000070 14 6 0.000000799 -0.000001278 -0.000001009 15 6 0.000002295 -0.000001167 -0.000001198 16 6 0.000000280 -0.000001491 -0.000001123 17 6 -0.000000244 -0.000002564 -0.000001558 18 6 -0.000000044 -0.000001395 -0.000000806 19 6 0.000000062 0.000001416 0.000000840 20 6 0.000000009 -0.000000670 -0.000000506 21 6 -0.000000662 -0.000001078 -0.000000559 22 6 -0.000000791 -0.000000338 -0.000000102 23 6 0.000000129 0.000000670 0.000000416 24 6 0.000000817 0.000001105 0.000000500 25 6 0.000000711 0.000000445 0.000000159 26 6 0.000000448 0.000000190 0.000000058 27 6 0.000001263 0.000001255 0.000000489 28 6 0.000001463 0.000001641 0.000000614 29 6 0.000001134 0.000000819 0.000000432 30 6 0.000000513 -0.000000218 -0.000000294 31 6 0.000000154 -0.000000507 -0.000000479 32 1 -0.000003042 0.000003035 0.000002515 33 1 -0.000002257 0.000000633 0.000000916 34 1 0.000000509 0.000000479 0.000000181 35 1 0.000000353 -0.000001953 -0.000001337 36 1 -0.000000716 -0.000003143 -0.000001919 37 1 -0.000001297 -0.000001918 -0.000000962 38 1 -0.000001240 -0.000000707 -0.000000219 39 1 0.000001392 0.000001940 0.000000975 40 1 0.000001353 0.000000708 0.000000212 41 1 0.000001462 0.000001839 0.000000925 42 1 0.000001359 0.000001133 0.000000513 43 1 0.000000166 -0.000000820 -0.000000534 44 1 -0.000001862 -0.000000985 -0.000000324 45 1 -0.000001724 -0.000000673 -0.000000055 46 1 0.000002727 -0.000000434 -0.000000750 47 1 0.000002729 -0.000001905 -0.000001705 48 1 0.000002598 -0.000000951 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000051 Search for a local minimum. Step number 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= 3.32D-11 DEPred=-4.71D-12 R=-7.06D+00 Trust test=-7.06D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.94732644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 0.00000 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-0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-9.166771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014386 10.796722 2.824221 3 9 0 2.463626 9.476463 0.054184 4 8 0 1.049206 8.394201 4.507267 5 7 0 1.083069 11.159942 5.095573 6 7 0 2.108601 10.875457 5.924758 7 7 0 2.701070 12.489792 4.454105 8 7 0 -0.529423 7.361505 6.476581 9 7 0 3.815003 4.264355 11.912643 10 6 0 3.051118 11.699777 5.501936 11 6 0 1.454286 12.114817 4.224514 12 6 0 -0.144478 10.404091 5.144575 13 6 0 -0.084109 9.167656 4.204790 14 6 0 -1.387658 8.321992 4.372564 15 6 0 -1.376610 7.099728 3.447347 16 6 0 -1.519674 7.874213 5.800051 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035731 7.764611 19 6 0 3.016112 4.736564 11.211094 20 6 0 0.111776 6.450667 8.664174 21 6 0 -0.089858 6.417339 10.052412 22 6 0 0.857272 5.852909 10.892010 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251890 5.351139 8.964620 25 6 0 1.295182 5.914876 8.134210 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323561 2.033317 28 6 0 1.350477 9.800567 0.738703 29 6 0 0.394059 10.599756 0.128395 30 6 0 -0.749456 10.926329 0.851612 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024323 11.735882 5.972648 33 1 0 0.793136 12.501553 3.462182 34 1 0 0.850102 7.942046 5.352280 35 1 0 -2.242516 8.956704 4.125367 36 1 0 -2.739551 7.104382 8.979589 37 1 0 -0.985695 6.851882 10.484632 38 1 0 0.697483 5.832465 11.965093 39 1 0 3.163877 4.934779 8.549110 40 1 0 1.454609 5.937142 7.061527 41 1 0 1.972565 8.706198 2.480955 42 1 0 0.543252 10.955749 -0.885255 43 1 0 -1.529953 11.547876 0.425553 44 1 0 -0.974892 11.057114 4.874053 45 1 0 -0.276503 10.078923 6.177710 46 1 0 -0.498334 6.482904 3.651045 47 1 0 -2.273695 6.494705 3.601350 48 1 0 -1.346463 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414209 3.858134 5.491415 2.827821 0.000000 6 N 5.917869 5.159317 6.045401 3.047660 1.349146 7 N 7.604109 5.268637 5.338149 4.416486 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351487 9 N 9.344855 12.619549 13.023645 8.918792 10.073977 10 C 7.198370 5.800431 5.913229 3.990470 2.080810 11 C 6.559025 3.966092 5.036996 3.753268 1.344743 12 C 4.052473 3.005787 5.794374 2.422953 1.442423 13 C 4.016680 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900305 2.441653 3.831605 15 C 3.744803 3.803000 5.648880 2.946808 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250479 17 C 1.714943 6.302274 9.520393 4.940308 5.874668 18 C 2.541743 6.310380 8.754562 4.026057 5.293263 19 C 8.184123 11.505262 12.134600 7.885957 9.077225 20 C 3.979970 7.583786 9.424360 4.683586 5.987954 21 C 4.700469 8.667730 10.763042 5.996173 6.959762 22 C 6.075080 9.888222 11.539887 6.874588 7.862205 23 C 6.759611 10.151811 11.112337 6.676528 7.915701 24 C 6.290315 9.249865 9.821355 5.529438 7.076571 25 C 4.973016 7.936097 8.907131 4.400258 6.065395 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572707 28 C 7.602490 4.082157 1.346369 4.033696 4.571841 29 C 7.848437 3.620342 2.355929 4.946535 5.045929 30 C 6.926560 2.346919 3.614125 4.796944 4.628600 31 C 5.593915 1.355657 4.073110 3.684525 3.622363 32 H 7.993131 6.874636 6.524489 4.708025 3.122810 33 H 6.729298 3.345986 4.853468 4.245952 2.133530 34 H 4.077171 4.769229 5.746974 0.978843 3.236515 35 H 2.858949 2.265103 6.244394 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001665 6.793053 37 H 4.426902 8.677665 11.295153 6.499882 7.202855 38 H 6.776670 10.749588 12.580451 7.893376 8.701781 39 H 7.115666 9.692840 9.658210 5.725027 7.416828 40 H 4.911202 7.321490 7.915034 3.567315 5.592911 41 H 6.561677 4.514852 2.593004 2.248526 3.694359 42 H 8.887258 4.508549 2.599744 5.991395 6.008611 43 H 7.368474 2.559788 4.514127 5.766985 5.365396 44 H 4.108788 2.313042 6.128050 3.364909 2.072402 45 H 3.472707 3.844654 6.735639 2.717752 2.046474 46 H 4.221846 4.646619 5.538232 2.604045 5.144140 47 H 3.518544 4.379328 6.626876 3.933248 5.938434 48 H 4.646059 3.475219 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389509 0.000000 9 N 9.081478 11.159232 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847141 0.000000 11 C 2.203400 1.322040 5.621467 11.238775 2.086609 12 C 2.430481 3.595003 3.343614 9.958945 3.466748 13 C 3.268463 4.342346 2.936243 9.932594 4.233659 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704419 6.833289 3.156345 10.327314 6.707203 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995935 8.001184 2.305011 7.760187 7.316403 18 C 5.206645 7.320440 1.376170 6.856126 6.510834 19 C 8.151989 10.289251 6.471223 1.163349 9.004556 20 C 5.574090 7.803856 2.454857 5.389471 6.796516 21 C 6.461081 8.718085 3.724410 4.831536 7.647006 22 C 7.173940 9.428385 4.867730 3.509040 8.249347 23 C 7.105577 9.309157 5.075066 2.592284 8.079756 24 C 6.307090 8.456175 4.238822 3.509310 7.275586 25 C 5.490964 7.664804 2.858260 4.832212 6.593728 26 C 3.957329 4.230383 4.394375 11.253224 4.541367 27 C 4.286112 4.257664 5.157090 11.402463 4.592506 28 C 5.350263 4.781239 6.512012 12.711431 5.402553 29 C 6.050908 5.254170 7.185997 13.809730 6.094666 30 C 5.823049 5.227668 6.663083 13.695349 6.055420 31 C 4.846152 4.735513 5.331357 12.482892 5.329166 32 H 2.100622 2.150663 6.334487 9.547307 1.081666 33 H 3.230931 2.150410 6.103758 12.181683 3.146732 34 H 3.242909 4.991473 1.871943 8.084208 4.357455 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859852 8.892863 3.349004 7.722094 8.169673 37 H 6.823215 9.041323 4.066002 5.637483 8.038980 38 H 7.994290 10.234711 5.828124 3.490079 9.040870 39 H 6.579703 8.605899 4.881070 3.490957 7.420457 40 H 5.109492 7.161672 2.511445 5.648274 6.179735 41 H 4.072342 4.328929 4.902363 10.586845 4.387609 42 H 6.988065 5.959718 8.262316 14.807610 6.902115 43 H 6.628158 5.917600 7.425746 14.614084 6.839514 44 H 3.262654 3.967572 4.052662 10.891576 4.125047 45 H 2.527286 4.201077 2.745479 9.134499 3.762565 46 H 5.591101 6.853014 2.959149 9.580232 6.575726 47 H 6.617684 7.836871 3.472864 10.541551 7.684962 48 H 6.028995 6.810042 4.157532 11.270975 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732631 4.781312 3.914690 4.691845 18 C 6.619401 4.331687 4.226575 3.661960 4.345279 19 C 10.280574 8.883290 8.850663 8.888981 9.228018 20 C 7.320896 5.299321 5.225563 4.916104 5.463685 21 C 8.295181 6.323294 6.462117 6.129654 6.763747 22 C 9.166430 7.399310 7.522810 7.323884 7.871963 23 C 9.169149 7.597755 7.555085 7.514611 7.902886 24 C 8.297718 6.772567 6.532893 6.569572 6.831097 25 C 7.331460 5.582436 5.284256 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558756 2.529379 3.631770 3.688132 28 C 4.185380 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048798 4.347016 5.135727 5.138181 30 C 4.200649 4.366722 3.844401 4.425718 4.666266 31 C 3.552002 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157550 6.595791 7.552559 33 H 1.080664 2.847615 3.526456 4.801394 5.821317 34 H 4.364506 2.663456 1.921355 2.472200 3.049018 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081056 5.685931 5.840135 4.953269 5.697660 37 H 8.534698 6.468543 6.753671 6.299220 7.052491 38 H 9.997863 8.253977 8.482729 8.257849 8.857755 39 H 8.554402 7.242200 6.880392 7.045086 7.164567 40 H 6.797964 5.117169 4.578736 4.582196 4.736001 41 H 3.863585 3.802575 2.722950 3.875164 3.838181 42 H 5.318192 6.093944 5.431337 6.189487 6.109518 43 H 4.864073 5.049450 4.694523 5.099556 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988325 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202078 6.705111 27 C 4.868781 7.214312 6.515927 10.419087 7.308476 28 C 6.129099 8.515566 7.875228 11.751146 8.693061 29 C 6.577130 8.977056 8.523976 12.809308 9.494953 30 C 5.864784 8.201889 7.933824 12.641660 9.044855 31 C 4.514004 6.830158 6.574580 11.406434 7.713091 32 H 6.758563 7.926617 7.031008 8.800469 7.105338 33 H 5.676882 7.564090 7.156317 11.192957 8.008632 34 H 2.412662 4.131635 3.108426 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646880 6.839747 42 H 7.644923 10.048574 9.603941 13.824433 10.567570 43 H 6.510079 8.765700 8.639047 13.542103 9.826072 44 H 3.359333 5.080117 4.953219 9.799773 6.063433 45 H 2.559072 3.872508 3.486173 8.044691 4.415598 46 H 2.756284 4.797770 4.168814 8.517944 5.050221 47 H 2.702938 4.532673 4.420990 9.432991 5.596838 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949210 7.849424 6.649560 27 C 8.626993 9.520599 9.268621 8.057422 6.989164 28 C 10.013290 10.904903 10.627499 9.395514 8.354351 29 C 10.780208 11.772958 11.622262 10.444060 9.319506 30 C 10.267462 11.363572 11.376870 10.291343 9.073668 31 C 8.911895 10.034653 10.110766 9.076600 7.823986 32 H 7.864976 8.296970 8.020509 7.270375 6.782674 33 H 9.012684 9.970503 10.030224 9.139651 8.090995 34 H 5.029860 5.920571 5.767983 4.661203 3.470828 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951591 8.567899 7.305639 6.341105 42 H 11.858776 12.839065 12.658866 11.460853 10.359853 43 H 11.003304 12.152293 12.248398 11.207924 9.956679 44 H 7.009009 8.164337 8.485002 7.726773 6.498036 45 H 5.334356 6.431895 6.740053 6.042482 4.861828 46 H 6.414721 7.393656 7.255676 6.089229 4.861906 47 H 6.811118 7.960439 8.092355 7.110087 5.798268 48 H 7.818085 8.910452 8.888919 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412411 6.187817 6.973155 7.047649 33 H 3.029302 3.508526 3.875989 3.858786 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048069 5.009112 5.062305 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272373 9.073415 10.446798 11.099636 10.461931 38 H 9.975286 10.539643 11.924935 12.764268 12.310587 39 H 8.075295 8.096896 9.379061 10.520091 10.510202 40 H 5.840320 6.067433 7.410466 8.422176 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907889 4.960289 4.030876 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009213 4.748960 5.679621 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363936 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985352 4.936073 0.000000 35 H 2.822179 7.099968 4.713910 3.478381 0.000000 36 H 7.829334 8.731693 8.488292 5.171524 5.219350 37 H 9.082476 8.325366 9.186828 5.558745 6.815433 38 H 10.966878 9.045860 10.806728 6.942833 8.936765 39 H 9.374317 7.323491 9.420898 4.961546 8.060675 40 H 7.073789 6.435408 7.515605 2.703071 5.604242 41 H 3.371247 5.057728 4.093724 3.176217 4.531418 42 H 3.392061 7.730285 4.620840 6.934220 6.071493 43 H 2.137771 7.852107 3.940477 6.552809 4.572805 44 H 2.797304 5.163312 2.684345 3.641834 2.564980 45 H 4.096395 4.613531 3.793066 2.552806 3.055600 46 H 4.260119 7.310133 6.158546 2.615640 3.063795 47 H 4.433352 8.529831 6.745890 3.862468 2.517341 48 H 3.079645 7.765029 5.621508 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991649 7.243296 5.377507 42 H 11.087154 12.184159 13.834858 11.494652 9.442899 43 H 9.714901 11.114569 13.068603 11.478558 9.188259 44 H 5.966032 7.011611 8.965303 8.253391 6.074672 45 H 4.771271 5.428289 7.243953 6.627366 4.575176 46 H 5.814006 6.860873 8.424752 6.308687 3.967774 47 H 5.432696 7.011854 8.900487 7.515378 5.117026 48 H 6.732081 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956901 4.509777 0.000000 45 H 4.539678 7.164238 6.067641 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916982 6.925730 6.014430 4.911439 4.844897 48 H 3.563075 5.188437 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676120471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132057617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000026 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000195 -0.000003014 -0.000001898 2 9 -0.000000493 -0.000001588 -0.000001011 3 9 0.000002180 0.000002627 0.000001248 4 8 0.000000559 0.000000889 0.000000247 5 7 -0.000001955 0.000000698 0.000000735 6 7 -0.000002319 0.000001490 0.000001128 7 7 -0.000002673 0.000002204 0.000001582 8 7 0.000000314 -0.000000826 -0.000000720 9 7 0.000000108 0.000001977 0.000001214 10 6 -0.000002731 0.000002190 0.000002267 11 6 -0.000002676 0.000001064 0.000001476 12 6 -0.000001338 -0.000000419 -0.000000023 13 6 0.000000178 -0.000000043 -0.000000189 14 6 0.000000716 -0.000001316 -0.000000892 15 6 0.000002294 -0.000001100 -0.000001062 16 6 0.000000371 -0.000001741 -0.000001140 17 6 -0.000000464 -0.000002529 -0.000001607 18 6 0.000000083 -0.000001413 -0.000000878 19 6 0.000000091 0.000001414 0.000000846 20 6 0.000000041 -0.000000676 -0.000000377 21 6 -0.000000713 -0.000001048 -0.000000587 22 6 -0.000000507 -0.000000456 -0.000000153 23 6 0.000000007 0.000000726 0.000000482 24 6 0.000000767 0.000001083 0.000000594 25 6 0.000000816 0.000000363 0.000000112 26 6 0.000000547 0.000000170 0.000000042 27 6 0.000001123 0.000001270 0.000000645 28 6 0.000001408 0.000001562 0.000000870 29 6 0.000001140 0.000000881 0.000000291 30 6 0.000000446 -0.000000220 -0.000000190 31 6 0.000000194 -0.000000569 -0.000000288 32 1 -0.000002921 0.000003078 0.000002467 33 1 -0.000002275 0.000000723 0.000000862 34 1 0.000000601 0.000000398 0.000000240 35 1 0.000000352 -0.000002017 -0.000001314 36 1 -0.000000668 -0.000003151 -0.000001827 37 1 -0.000001307 -0.000001853 -0.000000972 38 1 -0.000001226 -0.000000667 -0.000000225 39 1 0.000001355 0.000001921 0.000000993 40 1 0.000001306 0.000000708 0.000000204 41 1 0.000001447 0.000001846 0.000000912 42 1 0.000001364 0.000001155 0.000000477 43 1 0.000000137 -0.000000805 -0.000000551 44 1 -0.000001807 -0.000001056 -0.000000326 45 1 -0.000001686 -0.000000568 -0.000000115 46 1 0.000002695 -0.000000432 -0.000000777 47 1 0.000002719 -0.000001961 -0.000001738 48 1 0.000002596 -0.000000966 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000049 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= -4.05D-11 DEPred=-9.17D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.88763247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.401480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706261 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463642 9.476479 0.054198 4 8 0 1.049205 8.394195 4.507266 5 7 0 1.083064 11.159941 5.095572 6 7 0 2.108609 10.875449 5.924739 7 7 0 2.701052 12.489805 4.454097 8 7 0 -0.529426 7.361497 6.476579 9 7 0 3.815004 4.264358 11.912643 10 6 0 3.051117 11.699777 5.501915 11 6 0 1.454265 12.114829 4.224521 12 6 0 -0.144479 10.404084 5.144578 13 6 0 -0.084110 9.167652 4.204792 14 6 0 -1.387660 8.321987 4.372563 15 6 0 -1.376610 7.099724 3.447344 16 6 0 -1.519677 7.874206 5.800048 17 6 0 -2.201420 7.296699 8.061922 18 6 0 -0.888165 7.035727 7.764610 19 6 0 3.016112 4.736566 11.211094 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089848 6.417360 10.052413 22 6 0 0.857283 5.852931 10.892012 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251878 5.351115 8.964618 25 6 0 1.295170 5.914852 8.134207 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323565 2.033324 28 6 0 1.350488 9.800577 0.738713 29 6 0 0.394071 10.599766 0.128403 30 6 0 -0.749449 10.926333 0.851616 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024329 11.735879 5.972612 33 1 0 0.793103 12.501573 3.462204 34 1 0 0.850101 7.942038 5.352279 35 1 0 -2.242518 8.956699 4.125366 36 1 0 -2.739550 7.104383 8.979591 37 1 0 -0.985676 6.851922 10.484634 38 1 0 0.697503 5.832507 11.965097 39 1 0 3.163857 4.934738 8.549107 40 1 0 1.454588 5.937100 7.061522 41 1 0 1.972571 8.706204 2.480964 42 1 0 0.543267 10.955762 -0.885246 43 1 0 -1.529945 11.547879 0.425556 44 1 0 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6.302273 9.520393 4.940307 5.874666 18 C 2.541743 6.310380 8.754561 4.026056 5.293264 19 C 8.184123 11.505260 12.134592 7.885954 9.077225 20 C 3.979970 7.583786 9.424357 4.683584 5.987955 21 C 4.700469 8.667723 10.763030 5.996163 6.959746 22 C 6.075080 9.888215 11.539875 6.874579 7.862191 23 C 6.759610 10.151809 11.112330 6.676525 7.915702 24 C 6.290314 9.249870 9.821357 5.529443 7.076588 25 C 4.973015 7.936104 8.907135 4.400266 6.065414 26 C 5.254804 2.375982 3.627868 2.357660 2.958238 27 C 6.423556 3.626439 2.351181 2.647254 3.572697 28 C 7.602492 4.082157 1.346370 4.033693 4.571828 29 C 7.848440 3.620342 2.355929 4.946532 5.045917 30 C 6.926562 2.346919 3.614125 4.796942 4.628590 31 C 5.593915 1.355657 4.073110 3.684524 3.622356 32 H 7.993141 6.874627 6.524435 4.708020 3.122810 33 H 6.729286 3.345977 4.853494 4.245974 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236521 35 H 2.858949 2.265104 6.244399 3.361204 4.105493 36 H 2.451057 7.214416 10.600126 6.001663 6.793050 37 H 4.426903 8.677651 11.295135 6.499867 7.202826 38 H 6.776671 10.749576 12.580433 7.893363 8.701757 39 H 7.115665 9.692850 9.658219 5.725039 7.416856 40 H 4.911200 7.321502 7.915048 3.567334 5.592947 41 H 6.561677 4.514852 2.593004 2.248523 3.694350 42 H 8.887261 4.508548 2.599745 5.991392 6.008598 43 H 7.368476 2.559787 4.514127 5.766983 5.365386 44 H 4.108778 2.313048 6.128050 3.364909 2.072401 45 H 3.472708 3.844662 6.735633 2.717750 2.046475 46 H 4.221849 4.646618 5.538240 2.604044 5.144142 47 H 3.518550 4.379327 6.626885 3.933248 5.938436 48 H 4.646061 3.475216 4.927559 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081481 11.159245 7.616897 0.000000 10 C 1.321597 1.358164 5.708847 9.847152 0.000000 11 C 2.203400 1.322040 5.621473 11.238781 2.086609 12 C 2.430482 3.595002 3.343613 9.958937 3.466748 13 C 3.268456 4.342347 2.936242 9.932590 4.233655 14 C 4.599273 5.839085 2.466980 10.019225 5.691014 15 C 5.704414 6.833290 3.156344 10.327315 6.707199 16 C 4.710357 6.397647 1.304286 8.879956 5.967917 17 C 5.995944 8.001186 2.305011 7.760186 7.316412 18 C 5.206654 7.320447 1.376170 6.856125 6.510845 19 C 8.151993 10.289265 6.471223 1.163349 9.004569 20 C 5.574098 7.803865 2.454857 5.389471 6.796528 21 C 6.461073 8.718076 3.724408 4.831536 7.647001 22 C 7.173932 9.428379 4.867729 3.509041 8.249344 23 C 7.105583 9.309170 5.075066 2.592284 8.079769 24 C 6.307111 8.456207 4.238823 3.509309 7.275617 25 C 5.490988 7.664836 2.858262 4.832211 6.593760 26 C 3.957312 4.230375 4.394375 11.253219 4.541350 27 C 4.286084 4.257653 5.157089 11.402456 4.592478 28 C 5.350231 4.781219 6.512012 12.711423 5.402517 29 C 6.050880 5.254145 7.185998 13.809724 6.094632 30 C 5.823029 5.227645 6.663083 13.695344 6.055394 31 C 4.846137 4.735498 5.331357 12.482887 5.329148 32 H 2.100623 2.150663 6.334499 9.547324 1.081666 33 H 3.230931 2.150410 6.103763 12.181688 3.146733 34 H 3.242908 4.991486 1.871943 8.084204 4.357461 35 H 5.084452 6.085210 3.317764 10.924894 6.118981 36 H 6.859861 8.892862 3.349003 7.722092 8.169682 37 H 6.823196 9.041297 4.065997 5.637484 8.038961 38 H 7.994274 10.234693 5.828121 3.490079 9.040857 39 H 6.579734 8.605947 4.881072 3.490956 7.420502 40 H 5.109531 7.161723 2.511449 5.648274 6.179784 41 H 4.072311 4.328923 4.902363 10.586837 4.387583 42 H 6.988035 5.959690 8.262317 14.807603 6.902078 43 H 6.628141 5.917576 7.425747 14.614080 6.839490 44 H 3.262657 3.967568 4.052657 10.891566 4.125048 45 H 2.527291 4.201078 2.745479 9.134488 3.762569 46 H 5.591094 6.853019 2.959148 9.580233 6.575723 47 H 6.617681 7.836872 3.472864 10.541554 7.684960 48 H 6.028985 6.810039 4.157531 11.270975 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732626 4.781310 3.914690 4.691848 18 C 6.619403 4.331682 4.226573 3.661959 4.345280 19 C 10.280580 8.883282 8.850659 8.888979 9.228019 20 C 7.320899 5.299315 5.225560 4.916103 5.463687 21 C 8.295166 6.323274 6.462106 6.129651 6.763750 22 C 9.166417 7.399292 7.522799 7.323881 7.871966 23 C 9.169154 7.597748 7.555081 7.514610 7.902887 24 C 8.297743 6.772572 6.532897 6.569573 6.831096 25 C 7.331485 5.582444 5.284262 5.209784 5.523497 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784198 4.697697 29 C 4.494175 5.048796 4.347016 5.135731 5.138187 30 C 4.200639 4.366722 3.844402 4.425720 4.666270 31 C 3.551996 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157543 6.595790 7.552553 33 H 1.080664 2.847614 3.526467 4.801398 5.821327 34 H 4.364521 2.663456 1.921355 2.472201 3.049018 35 H 4.863109 2.745084 2.170146 1.093045 2.158209 36 H 8.081049 5.685925 5.840132 4.953269 5.697665 37 H 8.534666 6.468513 6.753654 6.299214 7.052495 38 H 9.997839 8.253952 8.482715 8.257844 8.857759 39 H 8.554441 7.242213 6.880401 7.045089 7.164565 40 H 6.798008 5.117190 4.578751 4.582200 4.735996 41 H 3.863594 3.802570 2.722949 3.875166 3.838187 42 H 5.318183 6.093941 5.431337 6.189491 6.109525 43 H 4.864060 5.049451 4.694523 5.099558 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172283 1.092946 48 H 5.768982 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202074 6.705108 27 C 4.868782 7.214311 6.515925 10.419081 7.308473 28 C 6.129101 8.515565 7.875227 11.751140 8.693058 29 C 6.577132 8.977057 8.523975 12.809303 9.494951 30 C 5.864786 8.201889 7.933823 12.641655 9.044853 31 C 4.514005 6.830158 6.574579 11.406430 7.713090 32 H 6.758572 7.926631 7.031023 8.800487 7.105355 33 H 5.676883 7.564079 7.156315 11.192962 8.008632 34 H 2.412664 4.131635 3.108426 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646873 6.839744 42 H 7.644926 10.048575 9.603941 13.824427 10.567568 43 H 6.510081 8.765701 8.639046 13.542099 9.826070 44 H 3.359328 5.080106 4.953209 9.799763 6.063424 45 H 2.559075 3.872504 3.486168 8.044681 4.415591 46 H 2.756284 4.797774 4.168816 8.517945 5.050223 47 H 2.702939 4.532679 4.420994 9.432994 5.596842 48 H 3.435155 5.726846 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949206 7.849428 6.649566 27 C 8.626981 9.520588 9.268616 8.057425 6.989169 28 C 10.013278 10.904891 10.627494 9.395517 8.354356 29 C 10.780198 11.772947 11.622258 10.444064 9.319511 30 C 10.267453 11.363563 11.376866 10.291347 9.073673 31 C 8.911885 10.034644 10.110762 9.076604 7.823992 32 H 7.864978 8.296973 8.020528 7.270412 6.782710 33 H 9.012664 9.970487 10.030228 9.139674 8.091019 34 H 5.029852 5.920563 5.767980 4.661207 3.470835 35 H 6.797949 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567893 7.305642 6.341110 42 H 11.858765 12.839054 12.658861 11.460857 10.359858 43 H 11.003295 12.152284 12.248395 11.207928 9.956685 44 H 7.008986 8.164316 8.484992 7.726775 6.498040 45 H 5.334334 6.431875 6.740043 6.042484 4.861834 46 H 6.414726 7.393660 7.255678 6.089228 4.861903 47 H 6.811127 7.960448 8.092358 7.110084 5.798264 48 H 7.818087 8.910454 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507423 5.412376 6.187772 6.973113 7.047618 33 H 3.029318 3.508551 3.876011 3.858798 3.417019 34 H 3.192590 3.612345 4.998955 5.878806 5.632099 35 H 2.761857 4.048073 5.009116 5.062310 4.101970 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272356 9.073398 10.446780 11.099619 10.461915 38 H 9.975271 10.539627 11.924919 12.764253 12.310573 39 H 8.075304 8.096905 9.379070 10.520100 10.510211 40 H 5.840334 6.067448 7.410480 8.422190 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907889 4.960291 4.030879 45 H 3.453172 4.465107 5.683951 6.108609 5.413790 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748966 5.679629 6.002487 5.433572 48 H 2.665095 3.207626 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363915 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985355 4.936091 0.000000 35 H 2.822182 7.099967 4.713906 3.478382 0.000000 36 H 7.829333 8.731708 8.488277 5.171523 5.219350 37 H 9.082460 8.325354 9.186791 5.558732 6.815426 38 H 10.966865 9.045853 10.806701 6.942822 8.936760 39 H 9.374327 7.323541 9.420937 4.961555 8.060678 40 H 7.073802 6.435459 7.515648 2.703090 5.604247 41 H 3.371247 5.057692 4.093752 3.176214 4.531421 42 H 3.392062 7.730238 4.620851 6.934219 6.071498 43 H 2.137771 7.852079 3.940472 6.552809 4.572808 44 H 2.797308 5.163314 2.684334 3.641833 2.564978 45 H 4.096397 4.613536 3.793061 2.552805 3.055606 46 H 4.260120 7.310126 6.158562 2.615638 3.063795 47 H 4.433354 8.529828 6.745897 3.862468 2.517341 48 H 3.079646 7.765016 5.621520 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732028 9.991632 7.243305 5.377523 42 H 11.087155 12.184143 13.834842 11.494661 9.442912 43 H 9.714902 11.114553 13.068589 11.478567 9.188271 44 H 5.966020 7.011577 8.965275 8.253401 6.074688 45 H 4.771265 5.428257 7.243926 6.627376 4.575195 46 H 5.814011 6.860879 8.424758 6.308683 3.967767 47 H 5.432704 7.011867 8.900499 7.515371 5.117015 48 H 6.732085 8.111647 9.907446 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956903 4.509782 0.000000 45 H 4.539671 7.164236 6.067644 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758805 4.400523 47 H 4.916988 6.925737 6.014434 4.911437 4.844901 48 H 3.563082 5.188445 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679915411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135852270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000024 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000245 -0.000003016 -0.000001876 2 9 -0.000000532 -0.000001589 -0.000000809 3 9 0.000002037 0.000002637 0.000001351 4 8 0.000000687 0.000000610 0.000000498 5 7 -0.000002143 0.000000759 0.000000802 6 7 -0.000002135 0.000001375 0.000001527 7 7 -0.000003060 0.000002186 0.000002075 8 7 0.000000557 -0.000000954 -0.000000550 9 7 0.000000136 0.000001962 0.000001240 10 6 -0.000002712 0.000002320 0.000001739 11 6 -0.000002012 0.000001177 0.000000878 12 6 -0.000001540 -0.000000332 0.000000078 13 6 0.000000103 -0.000000272 -0.000000075 14 6 0.000000798 -0.000001263 -0.000001021 15 6 0.000002302 -0.000001186 -0.000001222 16 6 0.000000362 -0.000001507 -0.000001058 17 6 -0.000000259 -0.000002573 -0.000001516 18 6 -0.000000028 -0.000001367 -0.000000914 19 6 0.000000193 0.000001335 0.000000961 20 6 0.000000003 -0.000000675 -0.000000509 21 6 -0.000000677 -0.000001076 -0.000000536 22 6 -0.000000873 -0.000000300 -0.000000075 23 6 0.000000110 0.000000687 0.000000361 24 6 0.000000829 0.000001109 0.000000438 25 6 0.000000713 0.000000455 0.000000137 26 6 0.000000428 0.000000198 0.000000021 27 6 0.000001223 0.000001256 0.000000531 28 6 0.000001544 0.000001603 0.000000606 29 6 0.000001101 0.000000844 0.000000412 30 6 0.000000457 -0.000000206 -0.000000258 31 6 0.000000178 -0.000000527 -0.000000459 32 1 -0.000003066 0.000003040 0.000002502 33 1 -0.000002299 0.000000653 0.000000861 34 1 0.000000508 0.000000504 0.000000145 35 1 0.000000356 -0.000001947 -0.000001344 36 1 -0.000000731 -0.000003140 -0.000001922 37 1 -0.000001291 -0.000001925 -0.000000963 38 1 -0.000001237 -0.000000713 -0.000000200 39 1 0.000001407 0.000001936 0.000000977 40 1 0.000001355 0.000000708 0.000000225 41 1 0.000001463 0.000001844 0.000000915 42 1 0.000001367 0.000001137 0.000000491 43 1 0.000000171 -0.000000821 -0.000000537 44 1 -0.000001865 -0.000000979 -0.000000318 45 1 -0.000001729 -0.000000688 -0.000000073 46 1 0.000002722 -0.000000431 -0.000000748 47 1 0.000002731 -0.000001898 -0.000001702 48 1 0.000002597 -0.000000953 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 6.82D-11 DEPred=-9.40D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.38060645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13811 D30 0.94436 0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 0.00000 0.00000 -0.00001 -0.00001 3.06665 D32 -1.10344 -0.00000 0.00000 -0.00001 -0.00001 -1.10345 D33 3.06524 0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09565 0.00000 0.00000 -0.00001 -0.00001 -1.09565 D35 1.01745 -0.00000 0.00000 -0.00001 -0.00001 1.01744 D36 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11974 D37 1.00256 0.00000 0.00000 -0.00001 -0.00001 1.00256 D38 3.11566 -0.00000 0.00000 -0.00001 -0.00001 3.11565 D39 -1.04042 -0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03262 0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 -1.06504 0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.374270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014385 10.796723 2.824221 3 9 0 2.463623 9.476460 0.054182 4 8 0 1.049206 8.394202 4.507267 5 7 0 1.083071 11.159942 5.095573 6 7 0 2.108600 10.875459 5.924762 7 7 0 2.701074 12.489790 4.454105 8 7 0 -0.529422 7.361506 6.476582 9 7 0 3.815003 4.264355 11.912643 10 6 0 3.051119 11.699776 5.501940 11 6 0 1.454291 12.114814 4.224512 12 6 0 -0.144478 10.404092 5.144574 13 6 0 -0.084109 9.167657 4.204790 14 6 0 -1.387658 8.321994 4.372564 15 6 0 -1.376611 7.099729 3.447348 16 6 0 -1.519674 7.874214 5.800051 17 6 0 -2.201419 7.296699 8.061922 18 6 0 -0.888163 7.035731 7.764611 19 6 0 3.016112 4.736564 11.211094 20 6 0 0.111776 6.450667 8.664174 21 6 0 -0.089861 6.417333 10.052411 22 6 0 0.857269 5.852903 10.892010 23 6 0 2.034553 5.316112 10.349397 24 6 0 2.251893 5.351145 8.964621 25 6 0 1.295185 5.914882 8.134211 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203582 9.323559 2.033315 28 6 0 1.350474 9.800565 0.738701 29 6 0 0.394057 10.599754 0.128394 30 6 0 -0.749458 10.926329 0.851611 31 6 0 -0.894099 10.448237 2.145014 32 1 0 4.024322 11.735882 5.972654 33 1 0 0.793143 12.501548 3.462177 34 1 0 0.850102 7.942047 5.352280 35 1 0 -2.242516 8.956706 4.125368 36 1 0 -2.739551 7.104381 8.979589 37 1 0 -0.985700 6.851872 10.484631 38 1 0 0.697478 5.832455 11.965093 39 1 0 3.163883 4.934789 8.549112 40 1 0 1.454615 5.937152 7.061528 41 1 0 1.972563 8.706197 2.480954 42 1 0 0.543249 10.955746 -0.885257 43 1 0 -1.529954 11.547876 0.425553 44 1 0 -0.974891 11.057116 4.874052 45 1 0 -0.276503 10.078925 6.177709 46 1 0 -0.498335 6.482905 3.651045 47 1 0 -2.273696 6.494707 3.601351 48 1 0 -1.346465 7.412725 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414210 3.858134 5.491418 2.827820 0.000000 6 N 5.917868 5.159318 6.045408 3.047662 1.349146 7 N 7.604110 5.268639 5.338152 4.416484 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351486 9 N 9.344855 12.619549 13.023647 8.918793 10.073977 10 C 7.198370 5.800432 5.913236 3.990470 2.080810 11 C 6.559027 3.966093 5.036995 3.753265 1.344743 12 C 4.052475 3.005786 5.794375 2.422953 1.442423 13 C 4.016681 2.878505 4.879944 1.405037 2.474874 14 C 2.853981 2.985706 5.900304 2.441653 3.831605 15 C 3.744802 3.803000 5.648878 2.946808 5.025138 16 C 1.735294 4.200162 7.172786 2.922469 4.250479 17 C 1.714943 6.302274 9.520393 4.940309 5.874669 18 C 2.541743 6.310380 8.754562 4.026057 5.293264 19 C 8.184123 11.505262 12.134601 7.885958 9.077225 20 C 3.979970 7.583786 9.424361 4.683586 5.987954 21 C 4.700469 8.667732 10.763045 5.996175 6.959766 22 C 6.075079 9.888224 11.539890 6.874590 7.862209 23 C 6.759611 10.151811 11.112338 6.676528 7.915701 24 C 6.290315 9.249863 9.821354 5.529436 7.076567 25 C 4.973016 7.936096 8.907129 4.400256 6.065390 26 C 5.254804 2.375982 3.627867 2.357662 2.958245 27 C 6.423555 3.626439 2.351181 2.647257 3.572709 28 C 7.602490 4.082157 1.346369 4.033697 4.571843 29 C 7.848437 3.620342 2.355929 4.946535 5.045931 30 C 6.926560 2.346919 3.614125 4.796944 4.628601 31 C 5.593915 1.355657 4.073110 3.684525 3.622364 32 H 7.993131 6.874637 6.524499 4.708025 3.122810 33 H 6.729302 3.345987 4.853463 4.245948 2.133529 34 H 4.077171 4.769229 5.746975 0.978843 3.236513 35 H 2.858949 2.265103 6.244393 3.361204 4.105493 36 H 2.451055 7.214416 10.600126 6.001665 6.793054 37 H 4.426902 8.677668 11.295157 6.499886 7.202862 38 H 6.776670 10.749590 12.580455 7.893379 8.701787 39 H 7.115666 9.692838 9.658208 5.725025 7.416821 40 H 4.911203 7.321486 7.915030 3.567310 5.592903 41 H 6.561676 4.514852 2.593004 2.248527 3.694360 42 H 8.887257 4.508549 2.599744 5.991395 6.008614 43 H 7.368474 2.559788 4.514127 5.766985 5.365397 44 H 4.108790 2.313041 6.128050 3.364909 2.072402 45 H 3.472709 3.844652 6.735640 2.717752 2.046474 46 H 4.221845 4.646619 5.538230 2.604046 5.144140 47 H 3.518542 4.379329 6.626874 3.933249 5.938434 48 H 4.646058 3.475219 4.927547 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389508 0.000000 9 N 9.081477 11.159229 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847138 0.000000 11 C 2.203400 1.322039 5.621465 11.238774 2.086609 12 C 2.430481 3.595003 3.343614 9.958947 3.466748 13 C 3.268465 4.342346 2.936243 9.932595 4.233660 14 C 4.599274 5.839084 2.466981 10.019227 5.691015 15 C 5.704421 6.833288 3.156345 10.327315 6.707203 16 C 4.710350 6.397642 1.304286 8.879957 5.967909 17 C 5.995935 8.001185 2.305011 7.760187 7.316402 18 C 5.206644 7.320439 1.376170 6.856126 6.510832 19 C 8.151988 10.289249 6.471224 1.163349 9.004554 20 C 5.574089 7.803854 2.454857 5.389472 6.796514 21 C 6.461084 8.718089 3.724410 4.831536 7.647009 22 C 7.173942 9.428388 4.867731 3.509041 8.249349 23 C 7.105576 9.309155 5.075067 2.592284 8.079753 24 C 6.307085 8.456167 4.238822 3.509310 7.275579 25 C 5.490959 7.664796 2.858259 4.832212 6.593721 26 C 3.957333 4.230384 4.394375 11.253225 4.541370 27 C 4.286118 4.257666 5.157090 11.402464 4.592511 28 C 5.350269 4.781242 6.512012 12.711432 5.402559 29 C 6.050914 5.254174 7.185997 13.809732 6.094672 30 C 5.823053 5.227671 6.663083 13.695350 6.055424 31 C 4.846154 4.735516 5.331357 12.482892 5.329169 32 H 2.100622 2.150663 6.334485 9.547303 1.081666 33 H 3.230931 2.150410 6.103756 12.181682 3.146732 34 H 3.242909 4.991471 1.871942 8.084208 4.357454 35 H 5.084451 6.085214 3.317764 10.924896 6.118983 36 H 6.859852 8.892864 3.349004 7.722094 8.169673 37 H 6.823221 9.041331 4.066003 5.637483 8.038986 38 H 7.994294 10.234717 5.828124 3.490079 9.040875 39 H 6.579695 8.605887 4.881069 3.490957 7.420446 40 H 5.109482 7.161660 2.511444 5.648274 6.179724 41 H 4.072348 4.328929 4.902363 10.586846 4.387614 42 H 6.988071 5.959723 8.262316 14.807611 6.902122 43 H 6.628162 5.917604 7.425746 14.614085 6.839519 44 H 3.262654 3.967572 4.052663 10.891578 4.125047 45 H 2.527284 4.201077 2.745479 9.134501 3.762565 46 H 5.591102 6.853013 2.959149 9.580232 6.575726 47 H 6.617684 7.836871 3.472864 10.541551 7.684962 48 H 6.028997 6.810042 4.157532 11.270976 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741738 2.544923 1.562861 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162692 4.732633 4.781313 3.914690 4.691844 18 C 6.619402 4.331688 4.226575 3.661960 4.345278 19 C 10.280573 8.883291 8.850664 8.888981 9.228018 20 C 7.320895 5.299323 5.225563 4.916104 5.463685 21 C 8.295186 6.323298 6.462120 6.129655 6.763746 22 C 9.166433 7.399314 7.522812 7.323884 7.871963 23 C 9.169148 7.597756 7.555086 7.514611 7.902886 24 C 8.297712 6.772565 6.532891 6.569571 6.831098 25 C 7.331454 5.582434 5.284254 5.209781 5.523499 26 C 3.187093 2.502824 1.520208 2.534754 3.001396 27 C 3.557429 3.558756 2.529379 3.631769 3.688131 28 C 4.185380 4.691572 3.804258 4.784194 4.697689 29 C 4.494184 5.048798 4.347016 5.135726 5.138180 30 C 4.200651 4.366722 3.844401 4.425717 4.666265 31 C 3.552003 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157551 6.595791 7.552561 33 H 1.080664 2.847615 3.526453 4.801393 5.821315 34 H 4.364503 2.663456 1.921355 2.472200 3.049019 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081059 5.685934 5.840136 4.953268 5.697659 37 H 8.534706 6.468550 6.753676 6.299222 7.052489 38 H 9.997869 8.253983 8.482732 8.257850 8.857754 39 H 8.554392 7.242196 6.880389 7.045085 7.164569 40 H 6.797953 5.117164 4.578732 4.582195 4.736003 41 H 3.863583 3.802576 2.722950 3.875163 3.838180 42 H 5.318193 6.093944 5.431337 6.189487 6.109517 43 H 4.864076 5.049450 4.694523 5.099555 5.379662 44 H 2.727921 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711518 3.507577 2.172282 1.092946 48 H 5.768977 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715613 10.202079 6.705111 27 C 4.868781 7.214312 6.515927 10.419089 7.308477 28 C 6.129098 8.515566 7.875228 11.751148 8.693061 29 C 6.577129 8.977056 8.523976 12.809310 9.494954 30 C 5.864784 8.201889 7.933824 12.641661 9.044855 31 C 4.514004 6.830159 6.574580 11.406434 7.713092 32 H 6.758562 7.926615 7.031005 8.800465 7.105335 33 H 5.676882 7.564093 7.156318 11.192957 8.008632 34 H 2.412662 4.131635 3.108426 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746883 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409763 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236285 9.646882 6.839748 42 H 7.644922 10.048574 9.603941 13.824435 10.567570 43 H 6.510079 8.765700 8.639047 13.542104 9.826072 44 H 3.359335 5.080120 4.953221 9.799775 6.063435 45 H 2.559072 3.872510 3.486175 8.044693 4.415600 46 H 2.756284 4.797769 4.168814 8.517945 5.050221 47 H 2.702938 4.532671 4.420989 9.432991 5.596838 48 H 3.435156 5.726843 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967998 8.999669 8.949211 7.849423 6.649559 27 C 8.626995 9.520602 9.268622 8.057421 6.989163 28 C 10.013293 10.904906 10.627500 9.395513 8.354349 29 C 10.780211 11.772960 11.622263 10.444059 9.319504 30 C 10.267465 11.363575 11.376870 10.291342 9.073666 31 C 8.911897 10.034656 10.110766 9.076599 7.823985 32 H 7.864978 8.296971 8.020505 7.270367 6.782666 33 H 9.012688 9.970507 10.030224 9.139645 8.090989 34 H 5.029862 5.920573 5.767984 4.661202 3.470826 35 H 6.797954 8.064100 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278859 5.290423 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174317 8.951594 8.567900 7.305638 6.341103 42 H 11.858778 12.839067 12.658867 11.460852 10.359851 43 H 11.003306 12.152295 12.248399 11.207923 9.956678 44 H 7.009014 8.164341 8.485004 7.726772 6.498035 45 H 5.334361 6.431899 6.740055 6.042481 4.861826 46 H 6.414721 7.393655 7.255676 6.089230 4.861907 47 H 6.811116 7.960437 8.092355 7.110089 5.798269 48 H 7.818084 8.910452 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412418 6.187826 6.973163 7.047655 33 H 3.029299 3.508521 3.875984 3.858783 3.417015 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048069 5.009111 5.062305 4.101965 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272377 9.073419 10.446802 11.099640 10.461935 38 H 9.975289 10.539646 11.924939 12.764272 12.310591 39 H 8.075292 8.096893 9.379059 10.520088 10.510199 40 H 5.840316 6.067429 7.410462 8.422173 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977531 4.907889 4.960289 4.030875 45 H 3.453172 4.465113 5.683956 6.108611 5.413788 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748959 5.679620 6.002479 5.433567 48 H 2.665093 3.207618 3.966945 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985351 4.936070 0.000000 35 H 2.822179 7.099968 4.713911 3.478380 0.000000 36 H 7.829334 8.731692 8.488296 5.171524 5.219350 37 H 9.082480 8.325371 9.186837 5.558748 6.815434 38 H 10.966882 9.045864 10.806735 6.942835 8.936766 39 H 9.374315 7.323480 9.420889 4.961544 8.060674 40 H 7.073786 6.435395 7.515595 2.703067 5.604241 41 H 3.371247 5.057735 4.093718 3.176218 4.531418 42 H 3.392061 7.730294 4.620838 6.934220 6.071492 43 H 2.137771 7.852113 3.940477 6.552809 4.572804 44 H 2.797303 5.163312 2.684347 3.641834 2.564980 45 H 4.096394 4.613530 3.793067 2.552806 3.055599 46 H 4.260118 7.310134 6.158543 2.615641 3.063795 47 H 4.433351 8.529832 6.745889 3.862468 2.517341 48 H 3.079645 7.765032 5.621505 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732050 9.991653 7.243293 5.377503 42 H 11.087154 12.184163 13.834861 11.494649 9.442895 43 H 9.714901 11.114573 13.068606 11.478555 9.188256 44 H 5.966035 7.011619 8.965309 8.253388 6.074668 45 H 4.771273 5.428297 7.243960 6.627363 4.575171 46 H 5.814005 6.860872 8.424752 6.308689 3.967777 47 H 5.432694 7.011851 8.900485 7.515380 5.117030 48 H 6.732080 8.111644 9.907443 8.018073 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956901 4.509776 0.000000 45 H 4.539679 7.164238 6.067641 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758808 4.400522 47 H 4.916980 6.925728 6.014430 4.911440 4.844896 48 H 3.563074 5.188435 4.586212 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675335407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131272602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000029 -0.000003 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000198 -0.000003021 -0.000001880 2 9 -0.000000495 -0.000001581 -0.000001039 3 9 0.000002182 0.000002627 0.000001246 4 8 0.000000569 0.000000926 0.000000180 5 7 -0.000002053 0.000000652 0.000000711 6 7 -0.000002197 0.000001468 0.000001209 7 7 -0.000002666 0.000002054 0.000001660 8 7 0.000000313 -0.000000836 -0.000000687 9 7 0.000000086 0.000001990 0.000001195 10 6 -0.000002761 0.000002297 0.000002188 11 6 -0.000002610 0.000001202 0.000001447 12 6 -0.000001339 -0.000000464 -0.000000028 13 6 0.000000198 -0.000000048 -0.000000162 14 6 0.000000705 -0.000001336 -0.000000901 15 6 0.000002294 -0.000001083 -0.000001045 16 6 0.000000361 -0.000001749 -0.000001155 17 6 -0.000000464 -0.000002526 -0.000001622 18 6 0.000000068 -0.000001410 -0.000000874 19 6 0.000000133 0.000001393 0.000000875 20 6 0.000000045 -0.000000680 -0.000000339 21 6 -0.000000719 -0.000001036 -0.000000630 22 6 -0.000000491 -0.000000467 -0.000000163 23 6 -0.000000026 0.000000740 0.000000478 24 6 0.000000767 0.000001084 0.000000594 25 6 0.000000799 0.000000364 0.000000116 26 6 0.000000560 0.000000166 0.000000069 27 6 0.000001176 0.000001254 0.000000613 28 6 0.000001377 0.000001570 0.000000882 29 6 0.000001141 0.000000882 0.000000293 30 6 0.000000477 -0.000000226 -0.000000208 31 6 0.000000122 -0.000000521 -0.000000304 32 1 -0.000002953 0.000003066 0.000002465 33 1 -0.000002306 0.000000722 0.000000844 34 1 0.000000592 0.000000378 0.000000270 35 1 0.000000346 -0.000002016 -0.000001313 36 1 -0.000000649 -0.000003153 -0.000001838 37 1 -0.000001304 -0.000001859 -0.000000974 38 1 -0.000001226 -0.000000675 -0.000000219 39 1 0.000001362 0.000001924 0.000000999 40 1 0.000001309 0.000000716 0.000000200 41 1 0.000001450 0.000001839 0.000000923 42 1 0.000001362 0.000001150 0.000000488 43 1 0.000000139 -0.000000809 -0.000000547 44 1 -0.000001810 -0.000001051 -0.000000337 45 1 -0.000001681 -0.000000555 -0.000000091 46 1 0.000002701 -0.000000434 -0.000000775 47 1 0.000002717 -0.000001965 -0.000001739 48 1 0.000002597 -0.000000963 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001347 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 0.000000051 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -6.87D-11 DEPred=-1.37D-11 R= 5.00D+00 Trust test= 5.00D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.02686991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 0.00000 0.00000 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3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10352 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000015 0.000004 NO Predicted change in Energy=-8.600036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706262 2 9 0 -2.014386 10.796719 2.824218 3 9 0 2.463639 9.476473 0.054196 4 8 0 1.049204 8.394197 4.507267 5 7 0 1.083066 11.159942 5.095572 6 7 0 2.108608 10.875452 5.924742 7 7 0 2.701057 12.489801 4.454096 8 7 0 -0.529425 7.361499 6.476580 9 7 0 3.815004 4.264357 11.912643 10 6 0 3.051118 11.699777 5.501917 11 6 0 1.454270 12.114827 4.224518 12 6 0 -0.144479 10.404086 5.144578 13 6 0 -0.084110 9.167653 4.204792 14 6 0 -1.387660 8.321989 4.372564 15 6 0 -1.376612 7.099726 3.447346 16 6 0 -1.519677 7.874208 5.800050 17 6 0 -2.201420 7.296698 8.061923 18 6 0 -0.888165 7.035727 7.764611 19 6 0 3.016112 4.736566 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089852 6.417351 10.052413 22 6 0 0.857278 5.852922 10.892012 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251883 5.351124 8.964619 25 6 0 1.295175 5.914861 8.134208 26 6 0 0.062801 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033323 28 6 0 1.350486 9.800574 0.738711 29 6 0 0.394069 10.599762 0.128401 30 6 0 -0.749449 10.926332 0.851614 31 6 0 -0.894095 10.448236 2.145016 32 1 0 4.024329 11.735879 5.972616 33 1 0 0.793109 12.501569 3.462198 34 1 0 0.850101 7.942040 5.352279 35 1 0 -2.242518 8.956701 4.125368 36 1 0 -2.739550 7.104381 8.979591 37 1 0 -0.985684 6.851905 10.484633 38 1 0 0.697495 5.832489 11.965096 39 1 0 3.163865 4.934754 8.549108 40 1 0 1.454596 5.937117 7.061524 41 1 0 1.972569 8.706202 2.480964 42 1 0 0.543265 10.955758 -0.885248 43 1 0 -1.529945 11.547878 0.425554 44 1 0 -0.974896 11.057108 4.874059 45 1 0 -0.276499 10.078918 6.177714 46 1 0 -0.498335 6.482902 3.651043 47 1 0 -2.273696 6.494703 3.601347 48 1 0 -1.346464 7.412724 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241503 4.796017 0.000000 5 N 5.414210 3.858133 5.491404 2.827825 0.000000 6 N 5.917877 5.159315 6.045370 3.047654 1.349146 7 N 7.604110 5.268627 5.338130 4.416494 2.190414 8 N 2.553794 5.229301 7.394496 2.727037 4.351491 9 N 9.344855 12.619549 13.023636 8.918790 10.073978 10 C 7.198377 5.800424 5.913195 3.990470 2.080810 11 C 6.559022 3.966085 5.036995 3.753280 1.344743 12 C 4.052472 3.005792 5.794370 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900308 2.441653 3.831606 15 C 3.744804 3.802999 5.648886 2.946807 5.025138 16 C 1.735294 4.200165 7.172788 2.922469 4.250483 17 C 1.714943 6.302276 9.520393 4.940308 5.874669 18 C 2.541743 6.310382 8.754560 4.026056 5.293266 19 C 8.184123 11.505262 12.134592 7.885955 9.077226 20 C 3.979970 7.583787 9.424356 4.683585 5.987956 21 C 4.700469 8.667728 10.763033 5.996167 6.959754 22 C 6.075080 9.888220 11.539877 6.874583 7.862198 23 C 6.759610 10.151811 11.112330 6.676526 7.915703 24 C 6.290314 9.249869 9.821353 5.529441 7.076582 25 C 4.973015 7.936103 8.907131 4.400263 6.065408 26 C 5.254805 2.375982 3.627868 2.357660 2.958239 27 C 6.423556 3.626439 2.351181 2.647254 3.572699 28 C 7.602492 4.082157 1.346370 4.033693 4.571830 29 C 7.848441 3.620342 2.355929 4.946532 5.045919 30 C 6.926564 2.346919 3.614125 4.796942 4.628592 31 C 5.593917 1.355657 4.073110 3.684524 3.622358 32 H 7.993142 6.874629 6.524444 4.708021 3.122810 33 H 6.729290 3.345978 4.853488 4.245969 2.133529 34 H 4.077172 4.769232 5.746971 0.978843 3.236520 35 H 2.858949 2.265105 6.244398 3.361204 4.105493 36 H 2.451056 7.214419 10.600126 6.001664 6.793053 37 H 4.426903 8.677658 11.295141 6.499873 7.202839 38 H 6.776671 10.749583 12.580438 7.893368 8.701768 39 H 7.115665 9.692847 9.658212 5.725034 7.416846 40 H 4.911201 7.321498 7.915040 3.567326 5.592934 41 H 6.561677 4.514852 2.593004 2.248522 3.694351 42 H 8.887261 4.508548 2.599745 5.991392 6.008601 43 H 7.368478 2.559787 4.514127 5.766983 5.365388 44 H 4.108781 2.313049 6.128051 3.364909 2.072402 45 H 3.472710 3.844662 6.735634 2.717750 2.046475 46 H 4.221848 4.646618 5.538236 2.604044 5.144141 47 H 3.518547 4.379328 6.626883 3.933248 5.938435 48 H 4.646060 3.475216 4.927557 3.337847 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389518 0.000000 9 N 9.081482 11.159244 7.616898 0.000000 10 C 1.321597 1.358164 5.708845 9.847152 0.000000 11 C 2.203400 1.322040 5.621473 11.238781 2.086609 12 C 2.430482 3.595002 3.343613 9.958940 3.466748 13 C 3.268458 4.342347 2.936243 9.932591 4.233656 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704415 6.833289 3.156345 10.327315 6.707199 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995945 8.001188 2.305011 7.760186 7.316413 18 C 5.206654 7.320447 1.376170 6.856125 6.510844 19 C 8.151994 10.289264 6.471223 1.163349 9.004568 20 C 5.574098 7.803865 2.454857 5.389471 6.796528 21 C 6.461080 8.718084 3.724409 4.831536 7.647009 22 C 7.173939 9.428385 4.867729 3.509041 8.249350 23 C 7.105583 9.309169 5.075066 2.592284 8.079768 24 C 6.307105 8.456198 4.238823 3.509310 7.275608 25 C 5.490981 7.664827 2.858261 4.832212 6.593751 26 C 3.957315 4.230375 4.394375 11.253221 4.541352 27 C 4.286089 4.257653 5.157089 11.402456 4.592483 28 C 5.350237 4.781221 6.512011 12.711424 5.402523 29 C 6.050885 5.254148 7.185998 13.809724 6.094638 30 C 5.823032 5.227648 6.663084 13.695345 6.055398 31 C 4.846140 4.735500 5.331358 12.482889 5.329151 32 H 2.100622 2.150663 6.334498 9.547323 1.081666 33 H 3.230931 2.150410 6.103762 12.181688 3.146732 34 H 3.242909 4.991483 1.871943 8.084205 4.357460 35 H 5.084452 6.085211 3.317764 10.924894 6.118982 36 H 6.859862 8.892866 3.349003 7.722092 8.169683 37 H 6.823209 9.041311 4.065999 5.637483 8.038974 38 H 7.994284 10.234705 5.828122 3.490079 9.040868 39 H 6.579723 8.605931 4.881071 3.490956 7.420487 40 H 5.109517 7.161705 2.511447 5.648274 6.179767 41 H 4.072317 4.328923 4.902362 10.586837 4.387587 42 H 6.988041 5.959694 8.262316 14.807603 6.902084 43 H 6.628145 5.917580 7.425748 14.614081 6.839494 44 H 3.262657 3.967569 4.052658 10.891568 4.125048 45 H 2.527290 4.201078 2.745479 9.134491 3.762568 46 H 5.591096 6.853017 2.959149 9.580233 6.575723 47 H 6.617682 7.836871 3.472864 10.541554 7.684960 48 H 6.028987 6.810039 4.157531 11.270976 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413826 2.953151 2.505734 1.501883 2.481029 17 C 7.162689 4.732628 4.781311 3.914690 4.691847 18 C 6.619404 4.331684 4.226573 3.661960 4.345280 19 C 10.280580 8.883284 8.850660 8.888980 9.228019 20 C 7.320899 5.299317 5.225561 4.916104 5.463686 21 C 8.295174 6.323282 6.462110 6.129652 6.763749 22 C 9.166424 7.399298 7.522803 7.323882 7.871965 23 C 9.169155 7.597750 7.555082 7.514610 7.902887 24 C 8.297736 6.772569 6.532895 6.569572 6.831097 25 C 7.331478 5.582440 5.284259 5.209783 5.523498 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558753 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494176 5.048797 4.347016 5.135730 5.138186 30 C 4.200640 4.366722 3.844402 4.425720 4.666269 31 C 3.551996 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526465 4.801397 5.821324 34 H 4.364518 2.663456 1.921355 2.472201 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081053 5.685928 5.840133 4.953269 5.697663 37 H 8.534680 6.468525 6.753661 6.299216 7.052493 38 H 9.997851 8.253962 8.482720 8.257846 8.857758 39 H 8.554428 7.242207 6.880397 7.045088 7.164567 40 H 6.797993 5.117181 4.578745 4.582199 4.735999 41 H 3.863592 3.802570 2.722949 3.875166 3.838185 42 H 5.318184 6.093942 5.431337 6.189491 6.109523 43 H 4.864062 5.049452 4.694523 5.099558 5.379664 44 H 2.727915 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172283 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515925 10.419082 7.308473 28 C 6.129100 8.515566 7.875227 11.751140 8.693058 29 C 6.577132 8.977057 8.523976 12.809303 9.494952 30 C 5.864787 8.201890 7.933824 12.641656 9.044854 31 C 4.514006 6.830159 6.574580 11.406431 7.713091 32 H 6.758572 7.926632 7.031022 8.800485 7.105354 33 H 5.676883 7.564083 7.156316 11.192962 8.008633 34 H 2.412663 4.131635 3.108426 7.020853 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889205 7.110273 6.236282 9.646874 6.839743 42 H 7.644925 10.048576 9.603941 13.824428 10.567568 43 H 6.510082 8.765702 8.639048 13.542101 9.826072 44 H 3.359330 5.080110 4.953212 9.799765 6.063426 45 H 2.559076 3.872507 3.486171 8.044683 4.415593 46 H 2.756284 4.797773 4.168816 8.517946 5.050223 47 H 2.702938 4.532676 4.420992 9.432994 5.596841 48 H 3.435155 5.726845 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967989 8.999660 8.949207 7.849425 6.649563 27 C 8.626984 9.520591 9.268616 8.057422 6.989166 28 C 10.013282 10.904895 10.627494 9.395514 8.354352 29 C 10.780202 11.772950 11.622258 10.444061 9.319508 30 C 10.267457 11.363566 11.376867 10.291345 9.073671 31 C 8.911889 10.034648 10.110764 9.076603 7.823990 32 H 7.864984 8.296979 8.020526 7.270402 6.782700 33 H 9.012672 9.970494 10.030228 9.139667 8.091011 34 H 5.029855 5.920566 5.767981 4.661205 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174305 8.951581 8.567893 7.305638 6.341105 42 H 11.858769 12.839057 12.658862 11.460854 10.359855 43 H 11.003299 12.152288 12.248396 11.207926 9.956683 44 H 7.008994 8.164323 8.484994 7.726773 6.498037 45 H 5.334342 6.431882 6.740046 6.042482 4.861831 46 H 6.414725 7.393659 7.255678 6.089229 4.861905 47 H 6.811124 7.960445 8.092358 7.110086 5.798266 48 H 7.818086 8.910454 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507426 5.412382 6.187779 6.973120 7.047623 33 H 3.029314 3.508546 3.876007 3.858795 3.417017 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048072 5.009116 5.062310 4.101970 36 H 7.271817 8.289979 9.586968 10.019023 9.199555 37 H 8.272363 9.073404 10.446786 11.099626 10.461922 38 H 9.975277 10.539632 11.924924 12.764258 12.310579 39 H 8.075300 8.096900 9.379064 10.520094 10.510207 40 H 5.840328 6.067440 7.410472 8.422183 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030880 45 H 3.453172 4.465108 5.683952 6.108610 5.413790 46 H 3.330038 3.685501 4.786100 5.491259 5.257749 47 H 4.009215 4.748964 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985355 4.936087 0.000000 35 H 2.822182 7.099967 4.713906 3.478382 0.000000 36 H 7.829335 8.731709 8.488283 5.171523 5.219350 37 H 9.082467 8.325367 9.186806 5.558737 6.815428 38 H 10.966871 9.045864 10.806712 6.942826 8.936762 39 H 9.374323 7.323525 9.420925 4.961551 8.060677 40 H 7.073797 6.435441 7.515633 2.703082 5.604245 41 H 3.371247 5.057698 4.093746 3.176213 4.531420 42 H 3.392062 7.730246 4.620849 6.934219 6.071498 43 H 2.137771 7.852083 3.940472 6.552809 4.572809 44 H 2.797308 5.163314 2.684337 3.641833 2.564978 45 H 4.096398 4.613535 3.793063 2.552805 3.055606 46 H 4.260119 7.310127 6.158558 2.615639 3.063795 47 H 4.433353 8.529829 6.745895 3.862468 2.517341 48 H 3.079645 7.765019 5.621516 3.717312 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732033 9.991636 7.243299 5.377514 42 H 11.087156 12.184149 13.834847 11.494655 9.442906 43 H 9.714904 11.114561 13.068595 11.478563 9.188266 44 H 5.966024 7.011589 8.965284 8.253395 6.074680 45 H 4.771269 5.428270 7.243936 6.627370 4.575186 46 H 5.814009 6.860877 8.424757 6.308686 3.967771 47 H 5.432701 7.011862 8.900494 7.515375 5.117020 48 H 6.732083 8.111646 9.907446 8.018072 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956904 4.509782 0.000000 45 H 4.539671 7.164237 6.067645 1.773169 0.000000 46 H 3.523849 6.455176 6.092781 4.758806 4.400523 47 H 4.916986 6.925736 6.014433 4.911437 4.844901 48 H 3.563081 5.188442 4.586214 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678333601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134270542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000022 0.000001 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 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 -0.000000282 -0.000003004 -0.000001895 2 9 -0.000000448 -0.000001627 -0.000000830 3 9 0.000002081 0.000002632 0.000001317 4 8 0.000000649 0.000000589 0.000000538 5 7 -0.000002105 0.000000638 0.000000995 6 7 -0.000002270 0.000001430 0.000001317 7 7 -0.000002836 0.000002253 0.000002142 8 7 0.000000463 -0.000000918 -0.000000592 9 7 0.000000171 0.000001941 0.000001269 10 6 -0.000002734 0.000002333 0.000001735 11 6 -0.000002149 0.000001072 0.000000907 12 6 -0.000001500 -0.000000280 0.000000072 13 6 0.000000135 -0.000000230 -0.000000118 14 6 0.000000779 -0.000001268 -0.000001016 15 6 0.000002315 -0.000001176 -0.000001212 16 6 0.000000492 -0.000001557 -0.000001002 17 6 -0.000000325 -0.000002569 -0.000001473 18 6 0.000000043 -0.000001342 -0.000001053 19 6 -0.000000041 0.000001475 0.000000761 20 6 0.000000014 -0.000000695 -0.000000471 21 6 -0.000000689 -0.000001072 -0.000000489 22 6 -0.000000720 -0.000000373 -0.000000115 23 6 0.000000204 0.000000635 0.000000437 24 6 0.000000813 0.000001101 0.000000589 25 6 0.000000768 0.000000422 0.000000120 26 6 0.000000399 0.000000225 -0.000000029 27 6 0.000001166 0.000001269 0.000000589 28 6 0.000001577 0.000001562 0.000000662 29 6 0.000001071 0.000000884 0.000000363 30 6 0.000000422 -0.000000209 -0.000000207 31 6 0.000000165 -0.000000561 -0.000000366 32 1 -0.000003053 0.000003045 0.000002495 33 1 -0.000002331 0.000000685 0.000000817 34 1 0.000000535 0.000000499 0.000000139 35 1 0.000000354 -0.000001946 -0.000001349 36 1 -0.000000738 -0.000003148 -0.000001891 37 1 -0.000001300 -0.000001906 -0.000000967 38 1 -0.000001249 -0.000000692 -0.000000220 39 1 0.000001371 0.000001942 0.000000969 40 1 0.000001337 0.000000707 0.000000223 41 1 0.000001457 0.000001853 0.000000897 42 1 0.000001376 0.000001146 0.000000466 43 1 0.000000171 -0.000000816 -0.000000548 44 1 -0.000001861 -0.000000989 -0.000000330 45 1 -0.000001732 -0.000000672 -0.000000105 46 1 0.000002707 -0.000000426 -0.000000755 47 1 0.000002730 -0.000001906 -0.000001707 48 1 0.000002596 -0.000000959 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001347 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 0.000000052 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= -1.82D-11 DEPred=-8.60D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.88808274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 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-0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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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 0.000015 0.000004 NO Predicted change in Energy=-7.641968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014386 10.796723 2.824222 3 9 0 2.463623 9.476463 0.054181 4 8 0 1.049205 8.394201 4.507266 5 7 0 1.083071 11.159939 5.095575 6 7 0 2.108600 10.875454 5.924764 7 7 0 2.701077 12.489786 4.454109 8 7 0 -0.529423 7.361506 6.476581 9 7 0 3.815005 4.264361 11.912644 10 6 0 3.051119 11.699771 5.501943 11 6 0 1.454293 12.114812 4.224515 12 6 0 -0.144478 10.404091 5.144573 13 6 0 -0.084110 9.167656 4.204789 14 6 0 -1.387659 8.321993 4.372563 15 6 0 -1.376612 7.099729 3.447346 16 6 0 -1.519675 7.874213 5.800050 17 6 0 -2.201419 7.296697 8.061921 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016113 4.736569 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089859 6.417337 10.052411 22 6 0 0.857271 5.852908 10.892010 23 6 0 2.034554 5.316115 10.349397 24 6 0 2.251893 5.351145 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062799 9.644540 2.768811 27 6 0 1.203582 9.323560 2.033315 28 6 0 1.350474 9.800567 0.738701 29 6 0 0.394056 10.599757 0.128394 30 6 0 -0.749458 10.926330 0.851612 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024323 11.735875 5.972658 33 1 0 0.793146 12.501548 3.462180 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242517 8.956705 4.125368 36 1 0 -2.739551 7.104378 8.979588 37 1 0 -0.985698 6.851877 10.484631 38 1 0 0.697481 5.832462 11.965093 39 1 0 3.163882 4.934788 8.549112 40 1 0 1.454613 5.937148 7.061527 41 1 0 1.972563 8.706198 2.480953 42 1 0 0.543248 10.955750 -0.885256 43 1 0 -1.529955 11.547877 0.425554 44 1 0 -0.974891 11.057116 4.874050 45 1 0 -0.276506 10.078923 6.177709 46 1 0 -0.498336 6.482905 3.651043 47 1 0 -2.273697 6.494706 3.601349 48 1 0 -1.346466 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414210 3.858135 5.491417 2.827820 0.000000 6 N 5.917867 5.159318 6.045408 3.047660 1.349146 7 N 7.604111 5.268642 5.338152 4.416483 2.190414 8 N 2.553794 5.229298 7.394497 2.727037 4.351484 9 N 9.344855 12.619547 13.023646 8.918792 10.073971 10 C 7.198369 5.800434 5.913236 3.990469 2.080810 11 C 6.559028 3.966096 5.036995 3.753264 1.344743 12 C 4.052476 3.005785 5.794375 2.422953 1.442423 13 C 4.016681 2.878505 4.879944 1.405037 2.474874 14 C 2.853981 2.985705 5.900305 2.441653 3.831604 15 C 3.744801 3.802999 5.648879 2.946808 5.025138 16 C 1.735294 4.200161 7.172787 2.922469 4.250479 17 C 1.714943 6.302273 9.520393 4.940309 5.874668 18 C 2.541743 6.310379 8.754562 4.026057 5.293261 19 C 8.184123 11.505260 12.134601 7.885957 9.077220 20 C 3.979970 7.583785 9.424361 4.683586 5.987950 21 C 4.700469 8.667730 10.763044 5.996173 6.959761 22 C 6.075079 9.888221 11.539889 6.874589 7.862202 23 C 6.759611 10.151809 11.112338 6.676528 7.915696 24 C 6.290315 9.249862 9.821355 5.529436 7.076564 25 C 4.973016 7.936095 8.907131 4.400257 6.065388 26 C 5.254805 2.375982 3.627868 2.357662 2.958246 27 C 6.423555 3.626439 2.351181 2.647258 3.572709 28 C 7.602490 4.082157 1.346369 4.033697 4.571843 29 C 7.848437 3.620342 2.355929 4.946535 5.045932 30 C 6.926560 2.346919 3.614125 4.796944 4.628602 31 C 5.593915 1.355657 4.073110 3.684525 3.622365 32 H 7.993129 6.874639 6.524500 4.708023 3.122810 33 H 6.729304 3.345991 4.853462 4.245948 2.133530 34 H 4.077171 4.769228 5.746975 0.978843 3.236512 35 H 2.858949 2.265102 6.244394 3.361204 4.105493 36 H 2.451056 7.214416 10.600127 6.001665 6.793053 37 H 4.426902 8.677665 11.295155 6.499884 7.202855 38 H 6.776670 10.749587 12.580453 7.893377 8.701779 39 H 7.115666 9.692837 9.658210 5.725025 7.416819 40 H 4.911203 7.321487 7.915033 3.567312 5.592902 41 H 6.561677 4.514852 2.593004 2.248527 3.694360 42 H 8.887258 4.508549 2.599745 5.991395 6.008614 43 H 7.368474 2.559788 4.514127 5.766985 5.365398 44 H 4.108793 2.313039 6.128048 3.364909 2.072402 45 H 3.472708 3.844650 6.735640 2.717753 2.046474 46 H 4.221844 4.646619 5.538231 2.604046 5.144140 47 H 3.518542 4.379328 6.626875 3.933249 5.938434 48 H 4.646057 3.475218 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081469 11.159220 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847128 0.000000 11 C 2.203400 1.322040 5.621464 11.238767 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268464 4.342346 2.936243 9.932594 4.233660 14 C 4.599273 5.839085 2.466981 10.019227 5.691014 15 C 5.704419 6.833289 3.156346 10.327316 6.707203 16 C 4.710348 6.397641 1.304286 8.879957 5.967908 17 C 5.995932 8.001184 2.305011 7.760186 7.316400 18 C 5.206640 7.320436 1.376170 6.856126 6.510828 19 C 8.151980 10.289240 6.471223 1.163349 9.004544 20 C 5.574083 7.803849 2.454857 5.389471 6.796508 21 C 6.461076 8.718081 3.724410 4.831536 7.647000 22 C 7.173934 9.428379 4.867730 3.509040 8.249339 23 C 7.105569 9.309147 5.075067 2.592284 8.079745 24 C 6.307080 8.456162 4.238822 3.509310 7.275572 25 C 5.490954 7.664792 2.858260 4.832212 6.593716 26 C 3.957333 4.230385 4.394375 11.253224 4.541370 27 C 4.286117 4.257666 5.157090 11.402463 4.592511 28 C 5.350269 4.781243 6.512012 12.711431 5.402560 29 C 6.050914 5.254176 7.185997 13.809731 6.094673 30 C 5.823053 5.227674 6.663082 13.695349 6.055426 31 C 4.846155 4.735518 5.331357 12.482891 5.329171 32 H 2.100622 2.150663 6.334480 9.547291 1.081666 33 H 3.230931 2.150410 6.103756 12.181675 3.146732 34 H 3.242906 4.991468 1.871942 8.084207 4.357451 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859849 8.892862 3.349004 7.722093 8.169670 37 H 6.823213 9.041322 4.066002 5.637483 8.038976 38 H 7.994285 10.234707 5.828124 3.490079 9.040864 39 H 6.579691 8.605883 4.881070 3.490957 7.420441 40 H 5.109480 7.161659 2.511445 5.648274 6.179721 41 H 4.072347 4.328928 4.902364 10.586845 4.387613 42 H 6.988072 5.959725 8.262316 14.807610 6.902123 43 H 6.628163 5.917608 7.425746 14.614083 6.839521 44 H 3.262654 3.967572 4.052664 10.891576 4.125047 45 H 2.527285 4.201077 2.745478 9.134499 3.762565 46 H 5.591101 6.853012 2.959150 9.580234 6.575725 47 H 6.617683 7.836871 3.472865 10.541553 7.684961 48 H 6.028996 6.810043 4.157532 11.270977 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913763 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781313 3.914690 4.691844 18 C 6.619399 4.331687 4.226575 3.661960 4.345279 19 C 10.280566 8.883289 8.850662 8.888981 9.228020 20 C 7.320891 5.299321 5.225562 4.916104 5.463686 21 C 8.295180 6.323295 6.462118 6.129655 6.763747 22 C 9.166426 7.399310 7.522810 7.323884 7.871964 23 C 9.169142 7.597754 7.555085 7.514611 7.902888 24 C 8.297709 6.772564 6.532891 6.569572 6.831100 25 C 7.331451 5.582433 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001396 27 C 3.557429 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697690 29 C 4.494185 5.048798 4.347016 5.135727 5.138181 30 C 4.200653 4.366721 3.844401 4.425717 4.666266 31 C 3.552005 3.092124 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157550 6.595790 7.552559 33 H 1.080664 2.847615 3.526454 4.801395 5.821316 34 H 4.364502 2.663456 1.921355 2.472200 3.049020 35 H 4.863113 2.745081 2.170145 1.093045 2.158209 36 H 8.081058 5.685934 5.840136 4.953269 5.697659 37 H 8.534699 6.468546 6.753673 6.299221 7.052490 38 H 9.997861 8.253979 8.482730 8.257849 8.857756 39 H 8.554389 7.242196 6.880390 7.045086 7.164570 40 H 6.797953 5.117165 4.578734 4.582196 4.736004 41 H 3.863582 3.802575 2.722950 3.875164 3.838181 42 H 5.318194 6.093943 5.431337 6.189487 6.109518 43 H 4.864078 5.049449 4.694522 5.099555 5.379662 44 H 2.727921 1.090509 2.193504 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715612 10.202078 6.705111 27 C 4.868781 7.214312 6.515927 10.419088 7.308477 28 C 6.129099 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977056 8.523976 12.809309 9.494953 30 C 5.864784 8.201889 7.933823 12.641659 9.044854 31 C 4.514003 6.830158 6.574579 11.406433 7.713091 32 H 6.758560 7.926612 7.031001 8.800453 7.105328 33 H 5.676883 7.564093 7.156317 11.192951 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889205 7.110276 6.236285 9.646881 6.839748 42 H 7.644923 10.048574 9.603941 13.824434 10.567570 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359336 5.080122 4.953221 9.799773 6.063435 45 H 2.559071 3.872510 3.486174 8.044691 4.415598 46 H 2.756284 4.797770 4.168815 8.517947 5.050223 47 H 2.702938 4.532672 4.420990 9.432993 5.596839 48 H 3.435156 5.726843 5.396892 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949210 7.849423 6.649559 27 C 8.626994 9.520600 9.268622 8.057422 6.989163 28 C 10.013291 10.904905 10.627500 9.395514 8.354350 29 C 10.780209 11.772959 11.622263 10.444060 9.319505 30 C 10.267463 11.363573 11.376869 10.291342 9.073666 31 C 8.911895 10.034653 10.110765 9.076599 7.823985 32 H 7.864968 8.296959 8.020495 7.270359 6.782659 33 H 9.012683 9.970501 10.030219 9.139642 8.090988 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174316 8.951593 8.567900 7.305639 6.341104 42 H 11.858777 12.839066 12.658867 11.460853 10.359852 43 H 11.003304 12.152293 12.248397 11.207923 9.956678 44 H 7.009012 8.164339 8.485002 7.726772 6.498036 45 H 5.334358 6.431896 6.740053 6.042481 4.861827 46 H 6.414722 7.393657 7.255678 6.089233 4.861909 47 H 6.811118 7.960440 8.092358 7.110091 5.798271 48 H 7.818085 8.910453 8.888921 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412418 6.187826 6.973164 7.047657 33 H 3.029300 3.508521 3.875984 3.858784 3.417017 34 H 3.192591 3.612347 4.998958 5.878807 5.632100 35 H 2.761855 4.048069 5.009112 5.062305 4.101965 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272374 9.073417 10.446800 11.099637 10.461932 38 H 9.975287 10.539645 11.924937 12.764270 12.310588 39 H 8.075293 8.096895 9.379060 10.520089 10.510200 40 H 5.840318 6.067431 7.410464 8.422175 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977529 4.907887 4.960287 4.030873 45 H 3.453172 4.465113 5.683956 6.108611 5.413787 46 H 3.330037 3.685498 4.786097 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002480 5.433567 48 H 2.665093 3.207619 3.966946 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363941 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985348 4.936069 0.000000 35 H 2.822179 7.099968 4.713913 3.478381 0.000000 36 H 7.829334 8.731688 8.488296 5.171524 5.219350 37 H 9.082477 8.325361 9.186832 5.558746 6.815433 38 H 10.966879 9.045851 10.806728 6.942834 8.936765 39 H 9.374315 7.323473 9.420887 4.961544 8.060675 40 H 7.073787 6.435392 7.515596 2.703068 5.604242 41 H 3.371247 5.057734 4.093717 3.176218 4.531418 42 H 3.392061 7.730296 4.620838 6.934221 6.071492 43 H 2.137771 7.852115 3.940480 6.552809 4.572804 44 H 2.797301 5.163312 2.684346 3.641835 2.564981 45 H 4.096393 4.613530 3.793067 2.552807 3.055598 46 H 4.260118 7.310132 6.158544 2.615641 3.063795 47 H 4.433351 8.529831 6.745891 3.862469 2.517341 48 H 3.079645 7.765031 5.621507 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732048 9.991651 7.243295 5.377505 42 H 11.087154 12.184161 13.834859 11.494651 9.442897 43 H 9.714901 11.114570 13.068603 11.478556 9.188257 44 H 5.966037 7.011616 8.965306 8.253388 6.074670 45 H 4.771272 5.428292 7.243956 6.627364 4.575173 46 H 5.814006 6.860873 8.424754 6.308691 3.967778 47 H 5.432694 7.011853 8.900487 7.515382 5.117031 48 H 6.732080 8.111645 9.907444 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956898 4.509774 0.000000 45 H 4.539679 7.164237 6.067639 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916981 6.925729 6.014430 4.911440 4.844896 48 H 3.563075 5.188436 4.586212 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676840923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132778088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000154 -0.000003029 -0.000001878 2 9 -0.000000581 -0.000001544 -0.000001027 3 9 0.000002131 0.000002637 0.000001286 4 8 0.000000576 0.000000925 0.000000163 5 7 -0.000001940 0.000000728 0.000000603 6 7 -0.000002228 0.000001438 0.000001356 7 7 -0.000002836 0.000002044 0.000001646 8 7 0.000000400 -0.000000863 -0.000000661 9 7 0.000000099 0.000001983 0.000001212 10 6 -0.000002699 0.000002266 0.000002140 11 6 -0.000002611 0.000001261 0.000001379 12 6 -0.000001356 -0.000000432 0.000000004 13 6 0.000000162 -0.000000111 -0.000000122 14 6 0.000000725 -0.000001349 -0.000000913 15 6 0.000002286 -0.000001104 -0.000001069 16 6 0.000000257 -0.000001677 -0.000001214 17 6 -0.000000418 -0.000002526 -0.000001617 18 6 0.000000006 -0.000001431 -0.000000770 19 6 0.000000178 0.000001362 0.000000910 20 6 0.000000031 -0.000000669 -0.000000388 21 6 -0.000000711 -0.000001043 -0.000000599 22 6 -0.000000580 -0.000000424 -0.000000150 23 6 -0.000000010 0.000000734 0.000000466 24 6 0.000000780 0.000001085 0.000000551 25 6 0.000000782 0.000000381 0.000000111 26 6 0.000000618 0.000000134 0.000000088 27 6 0.000001187 0.000001254 0.000000581 28 6 0.000001366 0.000001603 0.000000820 29 6 0.000001162 0.000000845 0.000000351 30 6 0.000000498 -0.000000225 -0.000000244 31 6 0.000000156 -0.000000507 -0.000000392 32 1 -0.000002954 0.000003055 0.000002478 33 1 -0.000002259 0.000000692 0.000000900 34 1 0.000000565 0.000000407 0.000000241 35 1 0.000000353 -0.000002024 -0.000001303 36 1 -0.000000652 -0.000003150 -0.000001869 37 1 -0.000001300 -0.000001867 -0.000000975 38 1 -0.000001226 -0.000000676 -0.000000218 39 1 0.000001373 0.000001920 0.000000989 40 1 0.000001315 0.000000711 0.000000192 41 1 0.000001457 0.000001832 0.000000935 42 1 0.000001358 0.000001144 0.000000507 43 1 0.000000142 -0.000000811 -0.000000545 44 1 -0.000001793 -0.000001056 -0.000000308 45 1 -0.000001687 -0.000000573 -0.000000070 46 1 0.000002712 -0.000000436 -0.000000770 47 1 0.000002722 -0.000001953 -0.000001733 48 1 0.000002598 -0.000000959 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 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 0.000000057 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= 1.82D-11 DEPred=-7.64D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.38174337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 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0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-8.203088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706262 2 9 0 -2.014386 10.796719 2.824217 3 9 0 2.463640 9.476472 0.054197 4 8 0 1.049204 8.394197 4.507267 5 7 0 1.083065 11.159943 5.095571 6 7 0 2.108609 10.875453 5.924740 7 7 0 2.701055 12.489804 4.454093 8 7 0 -0.529425 7.361500 6.476581 9 7 0 3.815003 4.264355 11.912642 10 6 0 3.051118 11.699779 5.501913 11 6 0 1.454268 12.114829 4.224517 12 6 0 -0.144478 10.404087 5.144578 13 6 0 -0.084110 9.167654 4.204792 14 6 0 -1.387660 8.321990 4.372565 15 6 0 -1.376611 7.099726 3.447346 16 6 0 -1.519677 7.874208 5.800050 17 6 0 -2.201420 7.296698 8.061923 18 6 0 -0.888165 7.035727 7.764611 19 6 0 3.016111 4.736564 11.211094 20 6 0 0.111775 6.450664 8.664174 21 6 0 -0.089853 6.417349 10.052413 22 6 0 0.857278 5.852919 10.892012 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251883 5.351124 8.964619 25 6 0 1.295175 5.914861 8.134209 26 6 0 0.062802 9.644540 2.768816 27 6 0 1.203589 9.323564 2.033324 28 6 0 1.350487 9.800573 0.738712 29 6 0 0.394070 10.599761 0.128402 30 6 0 -0.749449 10.926331 0.851614 31 6 0 -0.894095 10.448236 2.145015 32 1 0 4.024330 11.735882 5.972611 33 1 0 0.793106 12.501570 3.462198 34 1 0 0.850101 7.942040 5.352280 35 1 0 -2.242518 8.956702 4.125368 36 1 0 -2.739550 7.104381 8.979591 37 1 0 -0.985685 6.851903 10.484634 38 1 0 0.697494 5.832486 11.965096 39 1 0 3.163865 4.934755 8.549108 40 1 0 1.454597 5.937118 7.061524 41 1 0 1.972569 8.706202 2.480965 42 1 0 0.543267 10.955756 -0.885248 43 1 0 -1.529945 11.547877 0.425553 44 1 0 -0.974896 11.057108 4.874060 45 1 0 -0.276497 10.078919 6.177714 46 1 0 -0.498335 6.482903 3.651044 47 1 0 -2.273696 6.494703 3.601348 48 1 0 -1.346464 7.412724 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241504 4.796017 0.000000 5 N 5.414211 3.858133 5.491403 2.827826 0.000000 6 N 5.917879 5.159315 6.045367 3.047655 1.349146 7 N 7.604110 5.268626 5.338128 4.416495 2.190414 8 N 2.553794 5.229302 7.394495 2.727037 4.351492 9 N 9.344855 12.619550 13.023635 8.918791 10.073981 10 C 7.198378 5.800423 5.913191 3.990470 2.080810 11 C 6.559022 3.966083 5.036995 3.753281 1.344743 12 C 4.052472 3.005793 5.794370 2.422953 1.442423 13 C 4.016680 2.878508 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900308 2.441653 3.831606 15 C 3.744804 3.802999 5.648886 2.946807 5.025138 16 C 1.735294 4.200166 7.172788 2.922469 4.250484 17 C 1.714943 6.302277 9.520393 4.940308 5.874670 18 C 2.541743 6.310383 8.754560 4.026057 5.293267 19 C 8.184123 11.505264 12.134591 7.885956 9.077229 20 C 3.979970 7.583789 9.424356 4.683585 5.987958 21 C 4.700469 8.667729 10.763033 5.996168 6.959757 22 C 6.075080 9.888221 11.539877 6.874583 7.862201 23 C 6.759611 10.151813 11.112329 6.676527 7.915706 24 C 6.290314 9.249870 9.821352 5.529441 7.076584 25 C 4.973015 7.936103 8.907130 4.400263 6.065409 26 C 5.254805 2.375983 3.627868 2.357660 2.958239 27 C 6.423556 3.626439 2.351181 2.647253 3.572698 28 C 7.602492 4.082157 1.346370 4.033692 4.571829 29 C 7.848441 3.620342 2.355929 4.946532 5.045918 30 C 6.926564 2.346919 3.614125 4.796942 4.628591 31 C 5.593917 1.355657 4.073110 3.684524 3.622357 32 H 7.993144 6.874628 6.524439 4.708021 3.122810 33 H 6.729289 3.345976 4.853490 4.245971 2.133529 34 H 4.077172 4.769232 5.746970 0.978843 3.236521 35 H 2.858949 2.265105 6.244399 3.361204 4.105493 36 H 2.451056 7.214420 10.600126 6.001664 6.793054 37 H 4.426903 8.677660 11.295141 6.499874 7.202842 38 H 6.776671 10.749585 12.580437 7.893369 8.701772 39 H 7.115665 9.692848 9.658211 5.725034 7.416847 40 H 4.911201 7.321498 7.915038 3.567326 5.592934 41 H 6.561676 4.514853 2.593004 2.248522 3.694351 42 H 8.887262 4.508548 2.599744 5.991392 6.008600 43 H 7.368478 2.559787 4.514127 5.766983 5.365387 44 H 4.108780 2.313050 6.128052 3.364909 2.072401 45 H 3.472712 3.844664 6.735633 2.717750 2.046475 46 H 4.221848 4.646618 5.538236 2.604044 5.144142 47 H 3.518547 4.379328 6.626883 3.933248 5.938436 48 H 4.646060 3.475216 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389519 0.000000 9 N 9.081486 11.159250 7.616898 0.000000 10 C 1.321597 1.358164 5.708847 9.847158 0.000000 11 C 2.203400 1.322040 5.621474 11.238785 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233656 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704415 6.833288 3.156345 10.327315 6.707199 16 C 4.710359 6.397648 1.304286 8.879957 5.967918 17 C 5.995948 8.001190 2.305011 7.760186 7.316415 18 C 5.206657 7.320449 1.376170 6.856125 6.510847 19 C 8.151998 10.289269 6.471223 1.163349 9.004574 20 C 5.574102 7.803868 2.454857 5.389471 6.796532 21 C 6.461085 8.718088 3.724409 4.831536 7.647014 22 C 7.173944 9.428390 4.867729 3.509041 8.249356 23 C 7.105587 9.309174 5.075066 2.592284 8.079774 24 C 6.307108 8.456202 4.238823 3.509310 7.275612 25 C 5.490984 7.664830 2.858261 4.832212 6.593754 26 C 3.957314 4.230374 4.394375 11.253221 4.541351 27 C 4.286087 4.257652 5.157089 11.402456 4.592480 28 C 5.350234 4.781219 6.512011 12.711423 5.402520 29 C 6.050883 5.254145 7.185998 13.809724 6.094634 30 C 5.823031 5.227645 6.663084 13.695346 6.055395 31 C 4.846139 4.735498 5.331358 12.482889 5.329149 32 H 2.100622 2.150663 6.334500 9.547330 1.081666 33 H 3.230931 2.150410 6.103763 12.181691 3.146733 34 H 3.242910 4.991485 1.871943 8.084205 4.357462 35 H 5.084452 6.085210 3.317764 10.924894 6.118982 36 H 6.859865 8.892867 3.349003 7.722092 8.169686 37 H 6.823214 9.041316 4.065999 5.637483 8.038979 38 H 7.994289 10.234710 5.828122 3.490079 9.040874 39 H 6.579725 8.605935 4.881071 3.490956 7.420490 40 H 5.109518 7.161707 2.511447 5.648274 6.179769 41 H 4.072314 4.328922 4.902361 10.586837 4.387585 42 H 6.988038 5.959690 8.262316 14.807603 6.902080 43 H 6.628143 5.917577 7.425748 14.614082 6.839491 44 H 3.262657 3.967569 4.052658 10.891568 4.125048 45 H 2.527290 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853017 2.959149 9.580233 6.575723 47 H 6.617683 7.836871 3.472864 10.541553 7.684960 48 H 6.028987 6.810038 4.157531 11.270975 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413826 2.953151 2.505734 1.501883 2.481029 17 C 7.162690 4.732629 4.781311 3.914690 4.691847 18 C 6.619406 4.331684 4.226574 3.661960 4.345280 19 C 10.280584 8.883285 8.850661 8.888980 9.228018 20 C 7.320902 5.299318 5.225561 4.916104 5.463686 21 C 8.295177 6.323283 6.462111 6.129652 6.763748 22 C 9.166428 7.399299 7.522804 7.323882 7.871965 23 C 9.169158 7.597751 7.555083 7.514610 7.902887 24 C 8.297738 6.772569 6.532895 6.569572 6.831097 25 C 7.331480 5.582440 5.284259 5.209783 5.523498 26 C 3.187094 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494175 5.048797 4.347016 5.135730 5.138186 30 C 4.200639 4.366723 3.844402 4.425720 4.666269 31 C 3.551995 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364519 2.663456 1.921355 2.472201 3.049018 35 H 4.863108 2.745084 2.170146 1.093045 2.158209 36 H 8.081054 5.685928 5.840134 4.953269 5.697663 37 H 8.534683 6.468526 6.753662 6.299217 7.052493 38 H 9.997854 8.253963 8.482721 8.257846 8.857757 39 H 8.554430 7.242207 6.880397 7.045088 7.164566 40 H 6.797994 5.117181 4.578744 4.582198 4.735998 41 H 3.863592 3.802570 2.722948 3.875166 3.838185 42 H 5.318183 6.093943 5.431337 6.189491 6.109523 43 H 4.864061 5.049453 4.694523 5.099558 5.379664 44 H 2.727915 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172283 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214311 6.515925 10.419082 7.308473 28 C 6.129100 8.515566 7.875227 11.751140 8.693058 29 C 6.577132 8.977058 8.523976 12.809303 9.494952 30 C 5.864787 8.201891 7.933825 12.641657 9.044854 31 C 4.514006 6.830160 6.574580 11.406432 7.713091 32 H 6.758573 7.926635 7.031026 8.800492 7.105359 33 H 5.676883 7.564083 7.156317 11.192965 8.008635 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889205 7.110273 6.236281 9.646873 6.839743 42 H 7.644926 10.048576 9.603941 13.824428 10.567568 43 H 6.510082 8.765703 8.639048 13.542101 9.826072 44 H 3.359329 5.080109 4.953212 9.799766 6.063426 45 H 2.559076 3.872508 3.486171 8.044684 4.415594 46 H 2.756284 4.797772 4.168816 8.517945 5.050223 47 H 2.702938 4.532676 4.420992 9.432993 5.596840 48 H 3.435155 5.726845 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949208 7.849425 6.649563 27 C 8.626985 9.520591 9.268616 8.057422 6.989165 28 C 10.013282 10.904895 10.627494 9.395513 8.354351 29 C 10.780202 11.772951 11.622258 10.444061 9.319508 30 C 10.267458 11.363567 11.376867 10.291345 9.073671 31 C 8.911890 10.034649 10.110764 9.076603 7.823990 32 H 7.864991 8.296986 8.020532 7.270407 6.782704 33 H 9.012675 9.970497 10.030231 9.139669 8.091013 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174305 8.951581 8.567893 7.305637 6.341105 42 H 11.858769 12.839057 12.658862 11.460853 10.359854 43 H 11.003300 12.152289 12.248397 11.207926 9.956683 44 H 7.008994 8.164323 8.484995 7.726773 6.498037 45 H 5.334343 6.431883 6.740046 6.042482 4.861830 46 H 6.414724 7.393659 7.255677 6.089229 4.861905 47 H 6.811123 7.960444 8.092357 7.110086 5.798266 48 H 7.818086 8.910454 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507425 5.412379 6.187775 6.973116 7.047620 33 H 3.029315 3.508547 3.876008 3.858796 3.417017 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048073 5.009116 5.062310 4.101971 36 H 7.271817 8.289979 9.586968 10.019023 9.199555 37 H 8.272363 9.073404 10.446787 11.099627 10.461923 38 H 9.975277 10.539632 11.924924 12.764259 12.310580 39 H 8.075299 8.096899 9.379063 10.520094 10.510206 40 H 5.840327 6.067439 7.410471 8.422182 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977531 4.907891 4.960294 4.030881 45 H 3.453172 4.465108 5.683951 6.108611 5.413791 46 H 3.330038 3.685501 4.786100 5.491258 5.257748 47 H 4.009215 4.748964 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363916 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985356 4.936089 0.000000 35 H 2.822183 7.099967 4.713905 3.478382 0.000000 36 H 7.829336 8.731712 8.488283 5.171524 5.219350 37 H 9.082468 8.325373 9.186808 5.558738 6.815429 38 H 10.966872 9.045871 10.806715 6.942827 8.936762 39 H 9.374323 7.323529 9.420927 4.961551 8.060677 40 H 7.073797 6.435443 7.515634 2.703081 5.604244 41 H 3.371247 5.057695 4.093748 3.176213 4.531420 42 H 3.392062 7.730241 4.620849 6.934218 6.071498 43 H 2.137771 7.852080 3.940471 6.552809 4.572809 44 H 2.797310 5.163314 2.684336 3.641833 2.564978 45 H 4.096399 4.613535 3.793062 2.552805 3.055607 46 H 4.260119 7.310128 6.158558 2.615639 3.063795 47 H 4.433353 8.529829 6.745895 3.862467 2.517341 48 H 3.079645 7.765018 5.621516 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732033 9.991636 7.243298 5.377513 42 H 11.087156 12.184150 13.834848 11.494654 9.442904 43 H 9.714905 11.114562 13.068597 11.478562 9.188265 44 H 5.966023 7.011590 8.965285 8.253395 6.074679 45 H 4.771270 5.428271 7.243937 6.627370 4.575185 46 H 5.814009 6.860877 8.424756 6.308685 3.967770 47 H 5.432700 7.011861 8.900494 7.515374 5.117020 48 H 6.732083 8.111646 9.907445 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956905 4.509784 0.000000 45 H 4.539670 7.164237 6.067646 1.773169 0.000000 46 H 3.523849 6.455176 6.092780 4.758805 4.400523 47 H 4.916986 6.925736 6.014433 4.911437 4.844901 48 H 3.563081 5.188442 4.586213 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677720885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133657829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000252 -0.000003014 -0.000001895 2 9 -0.000000439 -0.000001638 -0.000000788 3 9 0.000002085 0.000002629 0.000001312 4 8 0.000000666 0.000000578 0.000000591 5 7 -0.000002082 0.000000719 0.000000966 6 7 -0.000002291 0.000001425 0.000001252 7 7 -0.000002866 0.000002334 0.000002042 8 7 0.000000494 -0.000000924 -0.000000621 9 7 0.000000117 0.000001975 0.000001217 10 6 -0.000002718 0.000002265 0.000001864 11 6 -0.000002187 0.000000965 0.000000952 12 6 -0.000001492 -0.000000285 0.000000051 13 6 0.000000123 -0.000000217 -0.000000143 14 6 0.000000791 -0.000001241 -0.000001003 15 6 0.000002311 -0.000001183 -0.000001213 16 6 0.000000429 -0.000001541 -0.000001015 17 6 -0.000000310 -0.000002572 -0.000001510 18 6 0.000000019 -0.000001354 -0.000000972 19 6 0.000000222 0.000001318 0.000001002 20 6 0.000000019 -0.000000687 -0.000000481 21 6 -0.000000687 -0.000001072 -0.000000532 22 6 -0.000000857 -0.000000304 -0.000000071 23 6 0.000000087 0.000000704 0.000000337 24 6 0.000000823 0.000001108 0.000000430 25 6 0.000000730 0.000000441 0.000000128 26 6 0.000000368 0.000000239 -0.000000034 27 6 0.000001159 0.000001279 0.000000589 28 6 0.000001573 0.000001566 0.000000666 29 6 0.000001085 0.000000878 0.000000352 30 6 0.000000416 -0.000000204 -0.000000213 31 6 0.000000203 -0.000000588 -0.000000343 32 1 -0.000003027 0.000003060 0.000002496 33 1 -0.000002303 0.000000682 0.000000833 34 1 0.000000545 0.000000499 0.000000145 35 1 0.000000352 -0.000001940 -0.000001352 36 1 -0.000000737 -0.000003143 -0.000001893 37 1 -0.000001290 -0.000001912 -0.000000962 38 1 -0.000001232 -0.000000702 -0.000000194 39 1 0.000001401 0.000001927 0.000000979 40 1 0.000001347 0.000000701 0.000000231 41 1 0.000001451 0.000001860 0.000000889 42 1 0.000001373 0.000001149 0.000000464 43 1 0.000000166 -0.000000813 -0.000000547 44 1 -0.000001881 -0.000000987 -0.000000345 45 1 -0.000001734 -0.000000685 -0.000000121 46 1 0.000002704 -0.000000426 -0.000000756 47 1 0.000002729 -0.000001907 -0.000001707 48 1 0.000002595 -0.000000960 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000063 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= -2.91D-11 DEPred=-8.20D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.32132018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.507122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706259 2 9 0 -2.014386 10.796723 2.824223 3 9 0 2.463621 9.476462 0.054180 4 8 0 1.049206 8.394201 4.507266 5 7 0 1.083071 11.159939 5.095575 6 7 0 2.108599 10.875454 5.924766 7 7 0 2.701079 12.489784 4.454111 8 7 0 -0.529423 7.361506 6.476581 9 7 0 3.815006 4.264362 11.912644 10 6 0 3.051120 11.699770 5.501946 11 6 0 1.454295 12.114811 4.224515 12 6 0 -0.144478 10.404091 5.144573 13 6 0 -0.084110 9.167656 4.204789 14 6 0 -1.387659 8.321993 4.372563 15 6 0 -1.376612 7.099729 3.447346 16 6 0 -1.519675 7.874213 5.800050 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016114 4.736570 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089860 6.417337 10.052411 22 6 0 0.857271 5.852908 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251894 5.351146 8.964621 25 6 0 1.295185 5.914882 8.134210 26 6 0 0.062799 9.644540 2.768811 27 6 0 1.203582 9.323560 2.033314 28 6 0 1.350473 9.800567 0.738700 29 6 0 0.394055 10.599757 0.128394 30 6 0 -0.749459 10.926330 0.851612 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024322 11.735874 5.972662 33 1 0 0.793149 12.501546 3.462179 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242517 8.956706 4.125367 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985699 6.851877 10.484630 38 1 0 0.697481 5.832462 11.965093 39 1 0 3.163883 4.934790 8.549112 40 1 0 1.454614 5.937150 7.061527 41 1 0 1.972562 8.706197 2.480952 42 1 0 0.543247 10.955750 -0.885257 43 1 0 -1.529956 11.547878 0.425555 44 1 0 -0.974890 11.057116 4.874049 45 1 0 -0.276506 10.078924 6.177708 46 1 0 -0.498336 6.482905 3.651043 47 1 0 -2.273698 6.494707 3.601349 48 1 0 -1.346466 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796023 0.000000 5 N 5.414211 3.858135 5.491419 2.827819 0.000000 6 N 5.917867 5.159318 6.045411 3.047661 1.349146 7 N 7.604111 5.268643 5.338154 4.416482 2.190414 8 N 2.553794 5.229297 7.394497 2.727036 4.351483 9 N 9.344855 12.619546 13.023647 8.918792 10.073970 10 C 7.198369 5.800434 5.913240 3.990468 2.080810 11 C 6.559029 3.966096 5.036995 3.753263 1.344743 12 C 4.052477 3.005784 5.794375 2.422953 1.442423 13 C 4.016681 2.878504 4.879944 1.405037 2.474874 14 C 2.853981 2.985705 5.900305 2.441653 3.831604 15 C 3.744801 3.802999 5.648879 2.946808 5.025138 16 C 1.735294 4.200161 7.172787 2.922469 4.250478 17 C 1.714943 6.302273 9.520393 4.940309 5.874668 18 C 2.541743 6.310378 8.754562 4.026057 5.293261 19 C 8.184123 11.505259 12.134602 7.885957 9.077218 20 C 3.979970 7.583784 9.424361 4.683585 5.987949 21 C 4.700469 8.667729 10.763045 5.996173 6.959760 22 C 6.075079 9.888220 11.539890 6.874588 7.862201 23 C 6.759611 10.151808 11.112339 6.676527 7.915695 24 C 6.290315 9.249861 9.821355 5.529436 7.076562 25 C 4.973016 7.936094 8.907131 4.400256 6.065387 26 C 5.254805 2.375982 3.627868 2.357662 2.958246 27 C 6.423555 3.626439 2.351181 2.647258 3.572709 28 C 7.602490 4.082157 1.346369 4.033697 4.571844 29 C 7.848437 3.620342 2.355929 4.946536 5.045933 30 C 6.926560 2.346919 3.614125 4.796944 4.628603 31 C 5.593915 1.355657 4.073110 3.684525 3.622365 32 H 7.993129 6.874640 6.524505 4.708024 3.122810 33 H 6.729305 3.345992 4.853459 4.245946 2.133529 34 H 4.077172 4.769228 5.746976 0.978843 3.236511 35 H 2.858950 2.265101 6.244393 3.361204 4.105493 36 H 2.451056 7.214415 10.600127 6.001665 6.793053 37 H 4.426902 8.677664 11.295156 6.499884 7.202855 38 H 6.776670 10.749586 12.580454 7.893377 8.701779 39 H 7.115666 9.692836 9.658210 5.725024 7.416817 40 H 4.911203 7.321486 7.915033 3.567311 5.592901 41 H 6.561677 4.514852 2.593004 2.248528 3.694361 42 H 8.887257 4.508549 2.599744 5.991396 6.008615 43 H 7.368473 2.559788 4.514127 5.766985 5.365398 44 H 4.108795 2.313038 6.128048 3.364909 2.072402 45 H 3.472709 3.844649 6.735641 2.717753 2.046474 46 H 4.221844 4.646619 5.538231 2.604046 5.144140 47 H 3.518541 4.379328 6.626875 3.933249 5.938434 48 H 4.646057 3.475219 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389504 0.000000 9 N 9.081467 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708829 9.847124 0.000000 11 C 2.203400 1.322040 5.621462 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958944 3.466748 13 C 3.268464 4.342346 2.936242 9.932594 4.233660 14 C 4.599273 5.839085 2.466981 10.019227 5.691014 15 C 5.704420 6.833289 3.156346 10.327317 6.707203 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995931 8.001183 2.305011 7.760187 7.316399 18 C 5.206639 7.320435 1.376170 6.856126 6.510827 19 C 8.151978 10.289237 6.471224 1.163349 9.004541 20 C 5.574081 7.803847 2.454857 5.389472 6.796506 21 C 6.461074 8.718080 3.724410 4.831536 7.646998 22 C 7.173932 9.428377 4.867730 3.509041 8.249336 23 C 7.105567 9.309144 5.075067 2.592284 8.079741 24 C 6.307078 8.456159 4.238822 3.509310 7.275569 25 C 5.490952 7.664790 2.858260 4.832212 6.593713 26 C 3.957334 4.230386 4.394374 11.253224 4.541372 27 C 4.286120 4.257667 5.157090 11.402463 4.592513 28 C 5.350272 4.781245 6.512012 12.711432 5.402563 29 C 6.050917 5.254178 7.185997 13.809731 6.094677 30 C 5.823055 5.227676 6.663082 13.695349 6.055428 31 C 4.846156 4.735519 5.331356 12.482890 5.329172 32 H 2.100622 2.150663 6.334479 9.547287 1.081666 33 H 3.230931 2.150410 6.103755 12.181673 3.146732 34 H 3.242905 4.991467 1.871942 8.084207 4.357450 35 H 5.084450 6.085216 3.317764 10.924895 6.118983 36 H 6.859848 8.892862 3.349004 7.722094 8.169669 37 H 6.823211 9.041321 4.066002 5.637483 8.038974 38 H 7.994283 10.234705 5.828124 3.490079 9.040861 39 H 6.579689 8.605879 4.881070 3.490957 7.420437 40 H 5.109478 7.161656 2.511445 5.648274 6.179718 41 H 4.072350 4.328929 4.902364 10.586846 4.387616 42 H 6.988074 5.959727 8.262316 14.807611 6.902127 43 H 6.628164 5.917610 7.425745 14.614083 6.839523 44 H 3.262654 3.967573 4.052664 10.891576 4.125047 45 H 2.527284 4.201077 2.745478 9.134500 3.762564 46 H 5.591101 6.853012 2.959150 9.580235 6.575725 47 H 6.617683 7.836871 3.472865 10.541554 7.684961 48 H 6.028997 6.810043 4.157533 11.270977 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913763 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732634 4.781313 3.914690 4.691844 18 C 6.619399 4.331687 4.226575 3.661960 4.345279 19 C 10.280564 8.883289 8.850662 8.888981 9.228020 20 C 7.320890 5.299321 5.225562 4.916104 5.463686 21 C 8.295179 6.323295 6.462118 6.129655 6.763747 22 C 9.166425 7.399310 7.522810 7.323884 7.871964 23 C 9.169140 7.597754 7.555084 7.514611 7.902888 24 C 8.297706 6.772564 6.532891 6.569572 6.831100 25 C 7.331449 5.582433 5.284254 5.209782 5.523501 26 C 3.187094 2.502823 1.520208 2.534754 3.001396 27 C 3.557429 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697689 29 C 4.494185 5.048797 4.347016 5.135726 5.138180 30 C 4.200653 4.366721 3.844401 4.425717 4.666265 31 C 3.552006 3.092124 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157551 6.595790 7.552560 33 H 1.080664 2.847615 3.526453 4.801394 5.821315 34 H 4.364501 2.663455 1.921355 2.472200 3.049020 35 H 4.863114 2.745081 2.170145 1.093045 2.158209 36 H 8.081058 5.685935 5.840136 4.953269 5.697659 37 H 8.534699 6.468546 6.753673 6.299221 7.052490 38 H 9.997860 8.253979 8.482730 8.257849 8.857756 39 H 8.554386 7.242195 6.880389 7.045086 7.164571 40 H 6.797951 5.117165 4.578733 4.582196 4.736005 41 H 3.863581 3.802576 2.722951 3.875164 3.838180 42 H 5.318195 6.093943 5.431337 6.189486 6.109517 43 H 4.864079 5.049449 4.694522 5.099555 5.379662 44 H 2.727921 1.090509 2.193504 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188163 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202078 6.705111 27 C 4.868781 7.214312 6.515928 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751148 8.693061 29 C 6.577129 8.977056 8.523976 12.809309 9.494953 30 C 5.864784 8.201888 7.933823 12.641659 9.044854 31 C 4.514003 6.830158 6.574579 11.406433 7.713091 32 H 6.758559 7.926611 7.030999 8.800449 7.105325 33 H 5.676883 7.564094 7.156316 11.192949 8.008629 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593320 2.152995 41 H 4.889205 7.110276 6.236285 9.646882 6.839749 42 H 7.644922 10.048574 9.603941 13.824434 10.567570 43 H 6.510078 8.765699 8.639046 13.542102 9.826071 44 H 3.359337 5.080124 4.953222 9.799774 6.063436 45 H 2.559071 3.872510 3.486174 8.044692 4.415599 46 H 2.756284 4.797769 4.168815 8.517947 5.050223 47 H 2.702938 4.532671 4.420990 9.432994 5.596839 48 H 3.435156 5.726843 5.396892 10.189283 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949210 7.849422 6.649559 27 C 8.626994 9.520601 9.268622 8.057422 6.989163 28 C 10.013292 10.904905 10.627500 9.395514 8.354350 29 C 10.780209 11.772959 11.622263 10.444060 9.319505 30 C 10.267462 11.363572 11.376869 10.291341 9.073666 31 C 8.911895 10.034653 10.110764 9.076598 7.823984 32 H 7.864965 8.296956 8.020491 7.270355 6.782656 33 H 9.012683 9.970500 10.030217 9.139640 8.090986 34 H 5.029861 5.920571 5.767982 4.661201 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174317 8.951594 8.567901 7.305639 6.341105 42 H 11.858777 12.839066 12.658867 11.460853 10.359852 43 H 11.003303 12.152292 12.248397 11.207922 9.956678 44 H 7.009013 8.164340 8.485003 7.726772 6.498036 45 H 5.334358 6.431897 6.740054 6.042481 4.861827 46 H 6.414722 7.393657 7.255679 6.089233 4.861909 47 H 6.811118 7.960440 8.092358 7.110091 5.798271 48 H 7.818085 8.910454 8.888921 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507450 5.412421 6.187831 6.973168 7.047660 33 H 3.029299 3.508519 3.875982 3.858782 3.417017 34 H 3.192591 3.612348 4.998958 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062304 4.101965 36 H 7.271818 8.289981 9.586968 10.019021 9.199553 37 H 8.272375 9.073418 10.446800 11.099638 10.461932 38 H 9.975287 10.539645 11.924938 12.764270 12.310588 39 H 8.075292 8.096895 9.379060 10.520089 10.510200 40 H 5.840317 6.067431 7.410464 8.422174 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960285 4.030871 45 H 3.453172 4.465113 5.683956 6.108610 5.413786 46 H 3.330037 3.685498 4.786096 5.491255 5.257747 47 H 4.009213 4.748959 5.679620 6.002479 5.433566 48 H 2.665093 3.207618 3.966946 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363943 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985347 4.936067 0.000000 35 H 2.822178 7.099968 4.713913 3.478381 0.000000 36 H 7.829334 8.731687 8.488298 5.171524 5.219350 37 H 9.082477 8.325358 9.186832 5.558746 6.815433 38 H 10.966878 9.045848 10.806728 6.942833 8.936765 39 H 9.374315 7.323469 9.420884 4.961544 8.060675 40 H 7.073786 6.435389 7.515593 2.703067 5.604242 41 H 3.371247 5.057737 4.093714 3.176219 4.531418 42 H 3.392061 7.730300 4.620837 6.934221 6.071491 43 H 2.137772 7.852118 3.940481 6.552809 4.572803 44 H 2.797300 5.163312 2.684347 3.641835 2.564981 45 H 4.096392 4.613530 3.793067 2.552807 3.055597 46 H 4.260118 7.310133 6.158543 2.615642 3.063795 47 H 4.433351 8.529831 6.745890 3.862469 2.517341 48 H 3.079645 7.765032 5.621506 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732049 9.991652 7.243295 5.377505 42 H 11.087154 12.184161 13.834860 11.494651 9.442897 43 H 9.714900 11.114569 13.068603 11.478555 9.188256 44 H 5.966039 7.011617 8.965307 8.253388 6.074670 45 H 4.771273 5.428293 7.243956 6.627364 4.575173 46 H 5.814005 6.860873 8.424754 6.308692 3.967778 47 H 5.432693 7.011852 8.900487 7.515383 5.117031 48 H 6.732079 8.111645 9.907445 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956897 4.509772 0.000000 45 H 4.539680 7.164237 6.067638 1.773169 0.000000 46 H 3.523845 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925728 6.014429 4.911441 4.844895 48 H 3.563074 5.188435 4.586212 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676887574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132824741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2767 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2239 199. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000175 -0.000003023 -0.000001865 2 9 -0.000000596 -0.000001530 -0.000001067 3 9 0.000002137 0.000002637 0.000001285 4 8 0.000000572 0.000000942 0.000000106 5 7 -0.000002017 0.000000644 0.000000621 6 7 -0.000002179 0.000001454 0.000001405 7 7 -0.000002786 0.000001985 0.000001701 8 7 0.000000394 -0.000000856 -0.000000660 9 7 0.000000107 0.000001976 0.000001223 10 6 -0.000002729 0.000002320 0.000002053 11 6 -0.000002540 0.000001342 0.000001390 12 6 -0.000001363 -0.000000442 0.000000016 13 6 0.000000158 -0.000000112 -0.000000101 14 6 0.000000723 -0.000001362 -0.000000916 15 6 0.000002285 -0.000001099 -0.000001066 16 6 0.000000290 -0.000001709 -0.000001193 17 6 -0.000000423 -0.000002522 -0.000001617 18 6 0.000000004 -0.000001428 -0.000000796 19 6 0.000000088 0.000001418 0.000000823 20 6 0.000000041 -0.000000672 -0.000000380 21 6 -0.000000705 -0.000001045 -0.000000607 22 6 -0.000000519 -0.000000454 -0.000000164 23 6 0.000000011 0.000000720 0.000000486 24 6 0.000000779 0.000001079 0.000000620 25 6 0.000000785 0.000000379 0.000000120 26 6 0.000000646 0.000000116 0.000000104 27 6 0.000001196 0.000001239 0.000000590 28 6 0.000001367 0.000001600 0.000000816 29 6 0.000001152 0.000000851 0.000000354 30 6 0.000000492 -0.000000225 -0.000000232 31 6 0.000000133 -0.000000481 -0.000000422 32 1 -0.000002986 0.000003047 0.000002467 33 1 -0.000002293 0.000000705 0.000000872 34 1 0.000000554 0.000000407 0.000000237 35 1 0.000000357 -0.000002031 -0.000001300 36 1 -0.000000654 -0.000003150 -0.000001865 37 1 -0.000001302 -0.000001867 -0.000000975 38 1 -0.000001225 -0.000000676 -0.000000226 39 1 0.000001361 0.000001926 0.000000994 40 1 0.000001314 0.000000711 0.000000194 41 1 0.000001464 0.000001825 0.000000945 42 1 0.000001360 0.000001143 0.000000507 43 1 0.000000145 -0.000000815 -0.000000542 44 1 -0.000001780 -0.000001055 -0.000000293 45 1 -0.000001679 -0.000000563 -0.000000059 46 1 0.000002716 -0.000000435 -0.000000768 47 1 0.000002723 -0.000001953 -0.000001734 48 1 0.000002598 -0.000000957 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000069 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= 5.96D-11 DEPred=-9.51D-12 R=-6.27D+00 Trust test=-6.27D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.18466041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.028010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984249 6.706263 2 9 0 -2.014386 10.796719 2.824216 3 9 0 2.463641 9.476472 0.054198 4 8 0 1.049204 8.394197 4.507267 5 7 0 1.083065 11.159944 5.095571 6 7 0 2.108610 10.875454 5.924739 7 7 0 2.701054 12.489804 4.454091 8 7 0 -0.529425 7.361500 6.476581 9 7 0 3.815003 4.264354 11.912642 10 6 0 3.051118 11.699780 5.501911 11 6 0 1.454267 12.114830 4.224516 12 6 0 -0.144478 10.404087 5.144579 13 6 0 -0.084110 9.167654 4.204793 14 6 0 -1.387660 8.321990 4.372565 15 6 0 -1.376612 7.099727 3.447347 16 6 0 -1.519677 7.874209 5.800051 17 6 0 -2.201420 7.296698 8.061924 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016111 4.736563 11.211094 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089853 6.417348 10.052413 22 6 0 0.857277 5.852918 10.892012 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251883 5.351125 8.964619 25 6 0 1.295175 5.914862 8.134209 26 6 0 0.062802 9.644540 2.768816 27 6 0 1.203589 9.323563 2.033325 28 6 0 1.350487 9.800573 0.738712 29 6 0 0.394071 10.599761 0.128402 30 6 0 -0.749448 10.926331 0.851614 31 6 0 -0.894095 10.448236 2.145015 32 1 0 4.024330 11.735883 5.972608 33 1 0 0.793104 12.501571 3.462198 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242518 8.956702 4.125369 36 1 0 -2.739550 7.104381 8.979592 37 1 0 -0.985685 6.851901 10.484634 38 1 0 0.697494 5.832484 11.965096 39 1 0 3.163866 4.934756 8.549108 40 1 0 1.454597 5.937119 7.061524 41 1 0 1.972569 8.706202 2.480966 42 1 0 0.543268 10.955756 -0.885248 43 1 0 -1.529944 11.547877 0.425552 44 1 0 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6.302278 9.520392 4.940308 5.874671 18 C 2.541743 6.310384 8.754559 4.026057 5.293268 19 C 8.184123 11.505265 12.134590 7.885956 9.077230 20 C 3.979970 7.583790 9.424355 4.683585 5.987959 21 C 4.700469 8.667731 10.763033 5.996168 6.959759 22 C 6.075080 9.888223 11.539876 6.874584 7.862203 23 C 6.759611 10.151814 11.112328 6.676527 7.915707 24 C 6.290314 9.249871 9.821351 5.529441 7.076585 25 C 4.973015 7.936104 8.907129 4.400263 6.065410 26 C 5.254805 2.375983 3.627868 2.357660 2.958238 27 C 6.423556 3.626439 2.351181 2.647253 3.572698 28 C 7.602492 4.082157 1.346370 4.033692 4.571829 29 C 7.848442 3.620342 2.355929 4.946531 5.045917 30 C 6.926565 2.346919 3.614125 4.796942 4.628590 31 C 5.593918 1.355657 4.073110 3.684524 3.622357 32 H 7.993145 6.874628 6.524436 4.708021 3.122810 33 H 6.729289 3.345975 4.853491 4.245972 2.133529 34 H 4.077172 4.769233 5.746969 0.978843 3.236522 35 H 2.858949 2.265106 6.244399 3.361204 4.105493 36 H 2.451056 7.214421 10.600125 6.001664 6.793055 37 H 4.426903 8.677662 11.295141 6.499874 7.202844 38 H 6.776671 10.749586 12.580437 7.893370 8.701774 39 H 7.115665 9.692848 9.658209 5.725034 7.416847 40 H 4.911201 7.321499 7.915037 3.567325 5.592934 41 H 6.561676 4.514853 2.593004 2.248521 3.694350 42 H 8.887262 4.508548 2.599744 5.991391 6.008599 43 H 7.368479 2.559787 4.514127 5.766983 5.365387 44 H 4.108780 2.313052 6.128052 3.364909 2.072401 45 H 3.472712 3.844666 6.735633 2.717750 2.046475 46 H 4.221848 4.646618 5.538235 2.604043 5.144142 47 H 3.518547 4.379328 6.626883 3.933247 5.938436 48 H 4.646060 3.475215 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389520 0.000000 9 N 9.081488 11.159252 7.616898 0.000000 10 C 1.321597 1.358164 5.708849 9.847160 0.000000 11 C 2.203400 1.322040 5.621474 11.238787 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342346 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704416 6.833288 3.156345 10.327315 6.707199 16 C 4.710360 6.397648 1.304286 8.879957 5.967919 17 C 5.995950 8.001191 2.305011 7.760186 7.316417 18 C 5.206659 7.320450 1.376170 6.856125 6.510849 19 C 8.152000 10.289271 6.471223 1.163349 9.004576 20 C 5.574103 7.803870 2.454857 5.389471 6.796534 21 C 6.461087 8.718090 3.724409 4.831536 7.647017 22 C 7.173946 9.428393 4.867729 3.509041 8.249359 23 C 7.105589 9.309176 5.075066 2.592284 8.079776 24 C 6.307109 8.456203 4.238823 3.509310 7.275614 25 C 5.490984 7.664831 2.858261 4.832212 6.593755 26 C 3.957313 4.230373 4.394375 11.253221 4.541350 27 C 4.286085 4.257651 5.157088 11.402456 4.592479 28 C 5.350233 4.781217 6.512011 12.711423 5.402518 29 C 6.050882 5.254143 7.185998 13.809724 6.094632 30 C 5.823030 5.227643 6.663084 13.695346 6.055394 31 C 4.846139 4.735497 5.331359 12.482890 5.329148 32 H 2.100622 2.150663 6.334501 9.547333 1.081666 33 H 3.230931 2.150410 6.103763 12.181693 3.146732 34 H 3.242911 4.991486 1.871944 8.084206 4.357462 35 H 5.084452 6.085210 3.317764 10.924895 6.118982 36 H 6.859867 8.892869 3.349003 7.722093 8.169688 37 H 6.823217 9.041319 4.065999 5.637483 8.038983 38 H 7.994292 10.234713 5.828122 3.490079 9.040878 39 H 6.579725 8.605936 4.881071 3.490956 7.420491 40 H 5.109518 7.161707 2.511447 5.648274 6.179769 41 H 4.072313 4.328922 4.902361 10.586836 4.387584 42 H 6.988037 5.959688 8.262316 14.807603 6.902078 43 H 6.628143 5.917575 7.425748 14.614082 6.839490 44 H 3.262657 3.967569 4.052657 10.891568 4.125048 45 H 2.527291 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853017 2.959149 9.580233 6.575723 47 H 6.617683 7.836871 3.472864 10.541552 7.684961 48 H 6.028987 6.810038 4.157531 11.270975 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811120 3.913764 2.553548 1.532996 0.000000 16 C 5.413826 2.953151 2.505734 1.501883 2.481029 17 C 7.162690 4.732629 4.781311 3.914690 4.691847 18 C 6.619406 4.331684 4.226574 3.661960 4.345279 19 C 10.280586 8.883285 8.850661 8.888980 9.228018 20 C 7.320903 5.299318 5.225561 4.916104 5.463686 21 C 8.295178 6.323283 6.462111 6.129653 6.763748 22 C 9.166429 7.399300 7.522804 7.323882 7.871965 23 C 9.169159 7.597751 7.555083 7.514610 7.902887 24 C 8.297739 6.772569 6.532894 6.569572 6.831097 25 C 7.331480 5.582440 5.284259 5.209783 5.523498 26 C 3.187094 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784197 4.697695 29 C 4.494174 5.048797 4.347016 5.135731 5.138186 30 C 4.200638 4.366724 3.844402 4.425721 4.666269 31 C 3.551994 3.092128 2.557078 3.118735 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364520 2.663456 1.921355 2.472201 3.049018 35 H 4.863108 2.745084 2.170146 1.093045 2.158209 36 H 8.081054 5.685929 5.840134 4.953269 5.697663 37 H 8.534685 6.468527 6.753662 6.299217 7.052493 38 H 9.997857 8.253964 8.482722 8.257847 8.857757 39 H 8.554431 7.242206 6.880397 7.045088 7.164566 40 H 6.797994 5.117180 4.578744 4.582198 4.735999 41 H 3.863593 3.802570 2.722948 3.875165 3.838185 42 H 5.318182 6.093943 5.431337 6.189491 6.109523 43 H 4.864060 5.049453 4.694524 5.099559 5.379664 44 H 2.727915 1.090509 2.193503 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753189 4.188168 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172283 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214310 6.515925 10.419081 7.308473 28 C 6.129100 8.515566 7.875227 11.751139 8.693057 29 C 6.577132 8.977058 8.523976 12.809303 9.494952 30 C 5.864788 8.201892 7.933825 12.641657 9.044855 31 C 4.514007 6.830161 6.574581 11.406432 7.713092 32 H 6.758574 7.926637 7.031028 8.800495 7.105361 33 H 5.676883 7.564083 7.156317 11.192967 8.008636 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889204 7.110272 6.236280 9.646872 6.839742 42 H 7.644926 10.048576 9.603941 13.824427 10.567568 43 H 6.510083 8.765704 8.639049 13.542102 9.826073 44 H 3.359329 5.080109 4.953211 9.799766 6.063426 45 H 2.559077 3.872509 3.486172 8.044684 4.415594 46 H 2.756284 4.797772 4.168816 8.517945 5.050223 47 H 2.702938 4.532676 4.420992 9.432993 5.596840 48 H 3.435155 5.726845 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949208 7.849425 6.649563 27 C 8.626984 9.520591 9.268616 8.057421 6.989164 28 C 10.013282 10.904894 10.627493 9.395512 8.354350 29 C 10.780202 11.772951 11.622258 10.444060 9.319507 30 C 10.267458 11.363568 11.376868 10.291344 9.073670 31 C 8.911891 10.034650 10.110765 9.076603 7.823990 32 H 7.864994 8.296989 8.020536 7.270409 6.782705 33 H 9.012676 9.970498 10.030232 9.139670 8.091013 34 H 5.029856 5.920567 5.767982 4.661205 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567892 7.305636 6.341103 42 H 11.858769 12.839057 12.658861 11.460852 10.359854 43 H 11.003301 12.152290 12.248397 11.207926 9.956683 44 H 7.008994 8.164323 8.484994 7.726772 6.498036 45 H 5.334344 6.431883 6.740046 6.042481 4.861830 46 H 6.414724 7.393658 7.255677 6.089229 4.861905 47 H 6.811123 7.960444 8.092357 7.110086 5.798266 48 H 7.818086 8.910454 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507423 5.412377 6.187773 6.973113 7.047618 33 H 3.029315 3.508548 3.876009 3.858796 3.417016 34 H 3.192590 3.612343 4.998953 5.878804 5.632099 35 H 2.761857 4.048073 5.009117 5.062311 4.101971 36 H 7.271817 8.289979 9.586968 10.019023 9.199556 37 H 8.272364 9.073404 10.446787 11.099627 10.461925 38 H 9.975278 10.539632 11.924924 12.764259 12.310581 39 H 8.075299 8.096898 9.379062 10.520093 10.510206 40 H 5.840327 6.067438 7.410470 8.422181 8.265170 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977532 4.907892 4.960295 4.030883 45 H 3.453172 4.465107 5.683951 6.108611 5.413792 46 H 3.330037 3.685500 4.786100 5.491258 5.257748 47 H 4.009215 4.748964 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363915 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985357 4.936089 0.000000 35 H 2.822183 7.099967 4.713905 3.478382 0.000000 36 H 7.829336 8.731715 8.488283 5.171524 5.219350 37 H 9.082470 8.325377 9.186810 5.558738 6.815429 38 H 10.966873 9.045876 10.806717 6.942827 8.936762 39 H 9.374322 7.323530 9.420927 4.961551 8.060677 40 H 7.073796 6.435444 7.515634 2.703081 5.604244 41 H 3.371247 5.057693 4.093749 3.176212 4.531420 42 H 3.392062 7.730238 4.620849 6.934218 6.071499 43 H 2.137771 7.852079 3.940470 6.552809 4.572810 44 H 2.797311 5.163314 2.684336 3.641833 2.564977 45 H 4.096400 4.613536 3.793062 2.552805 3.055607 46 H 4.260118 7.310127 6.158559 2.615638 3.063795 47 H 4.433354 8.529829 6.745894 3.862467 2.517341 48 H 3.079645 7.765017 5.621516 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732033 9.991636 7.243297 5.377512 42 H 11.087156 12.184151 13.834848 11.494653 9.442903 43 H 9.714906 11.114564 13.068598 11.478562 9.188265 44 H 5.966023 7.011591 8.965286 8.253394 6.074678 45 H 4.771271 5.428273 7.243938 6.627369 4.575184 46 H 5.814009 6.860876 8.424756 6.308686 3.967771 47 H 5.432700 7.011861 8.900493 7.515374 5.117020 48 H 6.732083 8.111646 9.907445 8.018072 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956907 4.509785 0.000000 45 H 4.539670 7.164237 6.067647 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400523 47 H 4.916986 6.925736 6.014433 4.911437 4.844902 48 H 3.563082 5.188442 4.586213 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677296804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133233754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000264 -0.000003009 -0.000001910 2 9 -0.000000380 -0.000001665 -0.000000771 3 9 0.000002102 0.000002625 0.000001296 4 8 0.000000666 0.000000552 0.000000659 5 7 -0.000002027 0.000000720 0.000001046 6 7 -0.000002360 0.000001444 0.000001143 7 7 -0.000002801 0.000002390 0.000002060 8 7 0.000000459 -0.000000914 -0.000000642 9 7 0.000000177 0.000001940 0.000001266 10 6 -0.000002713 0.000002236 0.000001909 11 6 -0.000002285 0.000000869 0.000000929 12 6 -0.000001466 -0.000000250 0.000000039 13 6 0.000000123 -0.000000202 -0.000000176 14 6 0.000000788 -0.000001225 -0.000001007 15 6 0.000002313 -0.000001188 -0.000001221 16 6 0.000000473 -0.000001543 -0.000000991 17 6 -0.000000328 -0.000002576 -0.000001492 18 6 0.000000045 -0.000001339 -0.000001019 19 6 -0.000000063 0.000001485 0.000000761 20 6 0.000000018 -0.000000691 -0.000000487 21 6 -0.000000677 -0.000001085 -0.000000460 22 6 -0.000000707 -0.000000374 -0.000000119 23 6 0.000000200 0.000000641 0.000000418 24 6 0.000000808 0.000001096 0.000000606 25 6 0.000000788 0.000000412 0.000000127 26 6 0.000000341 0.000000261 -0.000000076 27 6 0.000001131 0.000001291 0.000000610 28 6 0.000001589 0.000001547 0.000000694 29 6 0.000001083 0.000000892 0.000000321 30 6 0.000000394 -0.000000202 -0.000000192 31 6 0.000000192 -0.000000615 -0.000000278 32 1 -0.000003009 0.000003067 0.000002502 33 1 -0.000002301 0.000000693 0.000000823 34 1 0.000000561 0.000000499 0.000000145 35 1 0.000000350 -0.000001932 -0.000001358 36 1 -0.000000746 -0.000003147 -0.000001881 37 1 -0.000001305 -0.000001902 -0.000000964 38 1 -0.000001252 -0.000000688 -0.000000226 39 1 0.000001366 0.000001945 0.000000965 40 1 0.000001339 0.000000705 0.000000219 41 1 0.000001443 0.000001870 0.000000872 42 1 0.000001376 0.000001153 0.000000451 43 1 0.000000165 -0.000000809 -0.000000554 44 1 -0.000001891 -0.000000992 -0.000000358 45 1 -0.000001739 -0.000000691 -0.000000141 46 1 0.000002699 -0.000000425 -0.000000758 47 1 0.000002729 -0.000001908 -0.000001707 48 1 0.000002595 -0.000000963 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000079 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= 1.68D-11 DEPred=-1.03D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.63778323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000019 0.000004 NO Predicted change in Energy=-1.221403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984245 6.706258 2 9 0 -2.014386 10.796723 2.824224 3 9 0 2.463619 9.476463 0.054178 4 8 0 1.049205 8.394201 4.507265 5 7 0 1.083072 11.159937 5.095577 6 7 0 2.108597 10.875451 5.924769 7 7 0 2.701082 12.489780 4.454115 8 7 0 -0.529422 7.361506 6.476580 9 7 0 3.815007 4.264366 11.912644 10 6 0 3.051120 11.699766 5.501952 11 6 0 1.454299 12.114808 4.224516 12 6 0 -0.144478 10.404091 5.144572 13 6 0 -0.084110 9.167656 4.204789 14 6 0 -1.387659 8.321993 4.372562 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519675 7.874213 5.800049 17 6 0 -2.201420 7.296695 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016114 4.736574 11.211095 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089860 6.417338 10.052410 22 6 0 0.857271 5.852910 10.892010 23 6 0 2.034555 5.316118 10.349397 24 6 0 2.251895 5.351148 8.964621 25 6 0 1.295186 5.914883 8.134210 26 6 0 0.062798 9.644540 2.768811 27 6 0 1.203581 9.323560 2.033313 28 6 0 1.350472 9.800567 0.738699 29 6 0 0.394053 10.599757 0.128394 30 6 0 -0.749460 10.926331 0.851613 31 6 0 -0.894100 10.448237 2.145015 32 1 0 4.024322 11.735869 5.972670 33 1 0 0.793155 12.501544 3.462179 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242517 8.956706 4.125367 36 1 0 -2.739552 7.104375 8.979586 37 1 0 -0.985699 6.851877 10.484630 38 1 0 0.697481 5.832464 11.965092 39 1 0 3.163884 4.934792 8.549112 40 1 0 1.454615 5.937151 7.061527 41 1 0 1.972562 8.706197 2.480950 42 1 0 0.543244 10.955751 -0.885257 43 1 0 -1.529957 11.547879 0.425555 44 1 0 -0.974889 11.057117 4.874047 45 1 0 -0.276508 10.078923 6.177707 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494707 3.601348 48 1 0 -1.346466 7.412725 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241501 4.796024 0.000000 5 N 5.414211 3.858136 5.491420 2.827818 0.000000 6 N 5.917865 5.159319 6.045416 3.047660 1.349146 7 N 7.604111 5.268646 5.338157 4.416480 2.190414 8 N 2.553794 5.229296 7.394497 2.727036 4.351481 9 N 9.344855 12.619544 13.023648 8.918791 10.073965 10 C 7.198368 5.800436 5.913246 3.990467 2.080810 11 C 6.559030 3.966099 5.036995 3.753261 1.344743 12 C 4.052477 3.005783 5.794375 2.422953 1.442423 13 C 4.016682 2.878504 4.879944 1.405037 2.474874 14 C 2.853981 2.985704 5.900304 2.441653 3.831604 15 C 3.744800 3.802999 5.648879 2.946809 5.025138 16 C 1.735294 4.200160 7.172787 2.922469 4.250477 17 C 1.714943 6.302272 9.520394 4.940309 5.874667 18 C 2.541743 6.310377 8.754563 4.026056 5.293259 19 C 8.184123 11.505257 12.134603 7.885956 9.077214 20 C 3.979970 7.583782 9.424362 4.683585 5.987946 21 C 4.700469 8.667727 10.763045 5.996173 6.959757 22 C 6.075079 9.888219 11.539891 6.874588 7.862198 23 C 6.759611 10.151806 11.112340 6.676527 7.915691 24 C 6.290315 9.249860 9.821357 5.529435 7.076558 25 C 4.973016 7.936093 8.907132 4.400256 6.065383 26 C 5.254805 2.375982 3.627868 2.357663 2.958247 27 C 6.423556 3.626439 2.351181 2.647259 3.572711 28 C 7.602490 4.082157 1.346369 4.033698 4.571846 29 C 7.848437 3.620342 2.355929 4.946536 5.045935 30 C 6.926560 2.346919 3.614125 4.796945 4.628604 31 C 5.593914 1.355657 4.073110 3.684525 3.622366 32 H 7.993127 6.874642 6.524513 4.708023 3.122810 33 H 6.729308 3.345995 4.853456 4.245943 2.133529 34 H 4.077172 4.769227 5.746977 0.978843 3.236509 35 H 2.858950 2.265101 6.244393 3.361204 4.105493 36 H 2.451056 7.214415 10.600127 6.001665 6.793053 37 H 4.426902 8.677662 11.295157 6.499883 7.202853 38 H 6.776670 10.749584 12.580455 7.893376 8.701775 39 H 7.115666 9.692835 9.658211 5.725024 7.416813 40 H 4.911203 7.321485 7.915034 3.567311 5.592897 41 H 6.561678 4.514852 2.593004 2.248529 3.694362 42 H 8.887257 4.508549 2.599745 5.991397 6.008617 43 H 7.368473 2.559788 4.514127 5.766985 5.365400 44 H 4.108797 2.313035 6.128046 3.364909 2.072403 45 H 3.472708 3.844646 6.735642 2.717754 2.046474 46 H 4.221843 4.646618 5.538231 2.604046 5.144139 47 H 3.518540 4.379328 6.626874 3.933249 5.938434 48 H 4.646056 3.475219 4.927547 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428482 6.389501 0.000000 9 N 9.081460 11.159208 7.616898 0.000000 10 C 1.321597 1.358164 5.708825 9.847115 0.000000 11 C 2.203400 1.322040 5.621460 11.238758 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268465 4.342346 2.936242 9.932593 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704419 6.833289 3.156347 10.327317 6.707203 16 C 4.710345 6.397640 1.304286 8.879957 5.967905 17 C 5.995928 8.001182 2.305011 7.760186 7.316396 18 C 5.206634 7.320431 1.376170 6.856125 6.510822 19 C 8.151972 10.289229 6.471223 1.163349 9.004532 20 C 5.574076 7.803842 2.454857 5.389471 6.796500 21 C 6.461069 8.718074 3.724410 4.831536 7.646991 22 C 7.173926 9.428370 4.867730 3.509040 8.249329 23 C 7.105561 9.309137 5.075066 2.592284 8.079733 24 C 6.307072 8.456151 4.238822 3.509310 7.275561 25 C 5.490947 7.664784 2.858260 4.832212 6.593706 26 C 3.957336 4.230388 4.394374 11.253223 4.541374 27 C 4.286123 4.257669 5.157090 11.402463 4.592517 28 C 5.350276 4.781248 6.512012 12.711432 5.402568 29 C 6.050921 5.254183 7.185997 13.809731 6.094682 30 C 5.823058 5.227681 6.663081 13.695348 6.055433 31 C 4.846158 4.735523 5.331356 12.482889 5.329175 32 H 2.100622 2.150663 6.334474 9.547275 1.081666 33 H 3.230931 2.150410 6.103754 12.181668 3.146732 34 H 3.242903 4.991464 1.871942 8.084206 4.357447 35 H 5.084450 6.085217 3.317764 10.924895 6.118983 36 H 6.859845 8.892861 3.349004 7.722093 8.169666 37 H 6.823206 9.041317 4.066002 5.637483 8.038968 38 H 7.994277 10.234698 5.828124 3.490079 9.040854 39 H 6.579683 8.605871 4.881070 3.490957 7.420429 40 H 5.109474 7.161650 2.511445 5.648274 6.179712 41 H 4.072354 4.328929 4.902365 10.586847 4.387619 42 H 6.988079 5.959733 8.262315 14.807611 6.902133 43 H 6.628166 5.917615 7.425745 14.614082 6.839528 44 H 3.262654 3.967573 4.052665 10.891575 4.125047 45 H 2.527284 4.201077 2.745477 9.134499 3.762564 46 H 5.591101 6.853011 2.959151 9.580236 6.575725 47 H 6.617682 7.836872 3.472866 10.541555 7.684961 48 H 6.028998 6.810045 4.157533 11.270978 6.880178 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544922 1.562862 0.000000 15 C 5.811116 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732634 4.781313 3.914690 4.691844 18 C 6.619397 4.331687 4.226575 3.661960 4.345279 19 C 10.280558 8.883287 8.850662 8.888981 9.228021 20 C 7.320887 5.299321 5.225562 4.916104 5.463687 21 C 8.295175 6.323295 6.462118 6.129655 6.763747 22 C 9.166421 7.399310 7.522810 7.323884 7.871965 23 C 9.169135 7.597753 7.555084 7.514611 7.902889 24 C 8.297701 6.772563 6.532890 6.569572 6.831101 25 C 7.331445 5.582432 5.284254 5.209782 5.523502 26 C 3.187095 2.502823 1.520208 2.534754 3.001396 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185381 4.691571 3.804258 4.784194 4.697689 29 C 4.494188 5.048797 4.347016 5.135726 5.138180 30 C 4.200656 4.366720 3.844401 4.425716 4.666265 31 C 3.552008 3.092123 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552560 33 H 1.080664 2.847615 3.526453 4.801395 5.821315 34 H 4.364498 2.663455 1.921355 2.472201 3.049021 35 H 4.863115 2.745081 2.170145 1.093045 2.158209 36 H 8.081058 5.685935 5.840136 4.953269 5.697658 37 H 8.534696 6.468546 6.753673 6.299220 7.052490 38 H 9.997856 8.253978 8.482730 8.257849 8.857756 39 H 8.554381 7.242194 6.880389 7.045086 7.164572 40 H 6.797946 5.117164 4.578733 4.582196 4.736006 41 H 3.863580 3.802576 2.722951 3.875164 3.838180 42 H 5.318197 6.093943 5.431337 6.189486 6.109517 43 H 4.864082 5.049448 4.694522 5.099554 5.379662 44 H 2.727921 1.090509 2.193504 2.811187 4.225847 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988321 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705111 27 C 4.868781 7.214312 6.515928 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751148 8.693062 29 C 6.577129 8.977056 8.523976 12.809309 9.494953 30 C 5.864783 8.201888 7.933822 12.641658 9.044854 31 C 4.514003 6.830158 6.574578 11.406431 7.713090 32 H 6.758557 7.926606 7.030993 8.800438 7.105318 33 H 5.676884 7.564095 7.156316 11.192944 8.008627 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889206 7.110277 6.236286 9.646883 6.839749 42 H 7.644922 10.048574 9.603941 13.824434 10.567570 43 H 6.510077 8.765699 8.639045 13.542101 9.826070 44 H 3.359338 5.080126 4.953224 9.799773 6.063436 45 H 2.559070 3.872510 3.486174 8.044691 4.415598 46 H 2.756284 4.797769 4.168815 8.517948 5.050223 47 H 2.702938 4.532671 4.420990 9.432995 5.596840 48 H 3.435156 5.726842 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649559 27 C 8.626995 9.520601 9.268622 8.057422 6.989164 28 C 10.013292 10.904906 10.627501 9.395515 8.354351 29 C 10.780209 11.772959 11.622263 10.444060 9.319505 30 C 10.267462 11.363572 11.376868 10.291341 9.073666 31 C 8.911894 10.034652 10.110764 9.076598 7.823984 32 H 7.864957 8.296946 8.020481 7.270346 6.782648 33 H 9.012681 9.970498 10.030213 9.139636 8.090983 34 H 5.029861 5.920571 5.767982 4.661201 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951595 8.567901 7.305640 6.341106 42 H 11.858777 12.839066 12.658867 11.460853 10.359853 43 H 11.003302 12.152292 12.248396 11.207922 9.956677 44 H 7.009014 8.164340 8.485003 7.726772 6.498036 45 H 5.334358 6.431896 6.740053 6.042481 4.861827 46 H 6.414723 7.393658 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798273 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507453 5.412426 6.187837 6.973175 7.047665 33 H 3.029298 3.508516 3.875980 3.858782 3.417018 34 H 3.192592 3.612349 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062303 4.101964 36 H 7.271818 8.289981 9.586968 10.019021 9.199552 37 H 8.272374 9.073418 10.446800 11.099637 10.461931 38 H 9.975287 10.539645 11.924938 12.764270 12.310587 39 H 8.075292 8.096895 9.379061 10.520090 10.510200 40 H 5.840317 6.067431 7.410465 8.422175 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977527 4.907884 4.960283 4.030869 45 H 3.453172 4.465114 5.683956 6.108610 5.413785 46 H 3.330037 3.685498 4.786097 5.491256 5.257747 47 H 4.009213 4.748959 5.679620 6.002479 5.433566 48 H 2.665093 3.207618 3.966945 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363946 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985344 4.936065 0.000000 35 H 2.822178 7.099968 4.713915 3.478381 0.000000 36 H 7.829333 8.731682 8.488299 5.171524 5.219350 37 H 9.082476 8.325351 9.186831 5.558746 6.815432 38 H 10.966878 9.045838 10.806725 6.942833 8.936765 39 H 9.374314 7.323459 9.420879 4.961543 8.060675 40 H 7.073786 6.435382 7.515590 2.703067 5.604242 41 H 3.371247 5.057742 4.093711 3.176220 4.531418 42 H 3.392061 7.730308 4.620837 6.934222 6.071491 43 H 2.137772 7.852123 3.940483 6.552809 4.572802 44 H 2.797298 5.163312 2.684347 3.641835 2.564981 45 H 4.096391 4.613529 3.793068 2.552807 3.055595 46 H 4.260118 7.310133 6.158542 2.615643 3.063795 47 H 4.433351 8.529830 6.745891 3.862470 2.517341 48 H 3.079645 7.765034 5.621506 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732050 9.991653 7.243296 5.377506 42 H 11.087153 12.184161 13.834859 11.494652 9.442898 43 H 9.714900 11.114568 13.068602 11.478555 9.188256 44 H 5.966041 7.011618 8.965307 8.253388 6.074670 45 H 4.771273 5.428292 7.243956 6.627363 4.575173 46 H 5.814005 6.860873 8.424754 6.308693 3.967780 47 H 5.432693 7.011853 8.900488 7.515384 5.117033 48 H 6.732079 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956895 4.509770 0.000000 45 H 4.539682 7.164237 6.067637 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758809 4.400522 47 H 4.916981 6.925728 6.014429 4.911441 4.844894 48 H 3.563074 5.188435 4.586212 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677691195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133628380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000179 -0.000003019 -0.000001862 2 9 -0.000000640 -0.000001507 -0.000001100 3 9 0.000002128 0.000002641 0.000001295 4 8 0.000000564 0.000000969 0.000000033 5 7 -0.000002006 0.000000633 0.000000573 6 7 -0.000002167 0.000001449 0.000001477 7 7 -0.000002816 0.000001944 0.000001680 8 7 0.000000393 -0.000000854 -0.000000636 9 7 0.000000096 0.000001982 0.000001218 10 6 -0.000002730 0.000002334 0.000002021 11 6 -0.000002525 0.000001415 0.000001409 12 6 -0.000001370 -0.000000453 0.000000031 13 6 0.000000150 -0.000000121 -0.000000078 14 6 0.000000721 -0.000001379 -0.000000915 15 6 0.000002282 -0.000001093 -0.000001058 16 6 0.000000283 -0.000001724 -0.000001209 17 6 -0.000000410 -0.000002519 -0.000001615 18 6 0.000000005 -0.000001443 -0.000000786 19 6 0.000000180 0.000001364 0.000000894 20 6 0.000000033 -0.000000665 -0.000000387 21 6 -0.000000721 -0.000001035 -0.000000623 22 6 -0.000000576 -0.000000426 -0.000000152 23 6 0.000000003 0.000000722 0.000000491 24 6 0.000000777 0.000001087 0.000000552 25 6 0.000000767 0.000000390 0.000000103 26 6 0.000000692 0.000000089 0.000000134 27 6 0.000001203 0.000001229 0.000000587 28 6 0.000001348 0.000001614 0.000000803 29 6 0.000001156 0.000000840 0.000000374 30 6 0.000000507 -0.000000229 -0.000000240 31 6 0.000000131 -0.000000457 -0.000000466 32 1 -0.000002992 0.000003042 0.000002465 33 1 -0.000002285 0.000000698 0.000000886 34 1 0.000000544 0.000000407 0.000000233 35 1 0.000000360 -0.000002042 -0.000001293 36 1 -0.000000649 -0.000003149 -0.000001871 37 1 -0.000001297 -0.000001869 -0.000000979 38 1 -0.000001225 -0.000000678 -0.000000214 39 1 0.000001373 0.000001919 0.000000991 40 1 0.000001312 0.000000711 0.000000200 41 1 0.000001473 0.000001816 0.000000958 42 1 0.000001358 0.000001139 0.000000518 43 1 0.000000146 -0.000000817 -0.000000540 44 1 -0.000001763 -0.000001058 -0.000000275 45 1 -0.000001676 -0.000000554 -0.000000043 46 1 0.000002721 -0.000000436 -0.000000767 47 1 0.000002723 -0.000001954 -0.000001735 48 1 0.000002599 -0.000000956 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000087 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -5.37D-11 DEPred=-1.22D-11 R= 4.39D+00 Trust test= 4.39D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.33566064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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-0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00001 0.00001 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.420276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984249 6.706263 2 9 0 -2.014386 10.796719 2.824215 3 9 0 2.463642 9.476472 0.054200 4 8 0 1.049204 8.394197 4.507267 5 7 0 1.083065 11.159944 5.095570 6 7 0 2.108611 10.875455 5.924737 7 7 0 2.701052 12.489806 4.454089 8 7 0 -0.529426 7.361500 6.476582 9 7 0 3.815003 4.264353 11.912642 10 6 0 3.051118 11.699781 5.501908 11 6 0 1.454265 12.114831 4.224516 12 6 0 -0.144478 10.404087 5.144579 13 6 0 -0.084111 9.167654 4.204793 14 6 0 -1.387661 8.321990 4.372565 15 6 0 -1.376612 7.099727 3.447347 16 6 0 -1.519677 7.874208 5.800051 17 6 0 -2.201420 7.296698 8.061924 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016111 4.736562 11.211093 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089853 6.417348 10.052413 22 6 0 0.857277 5.852918 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251883 5.351124 8.964619 25 6 0 1.295175 5.914861 8.134209 26 6 0 0.062802 9.644540 2.768816 27 6 0 1.203590 9.323563 2.033326 28 6 0 1.350488 9.800572 0.738713 29 6 0 0.394073 10.599761 0.128402 30 6 0 -0.749447 10.926330 0.851613 31 6 0 -0.894095 10.448236 2.145015 32 1 0 4.024331 11.735884 5.972604 33 1 0 0.793101 12.501573 3.462199 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242519 8.956702 4.125369 36 1 0 -2.739550 7.104381 8.979592 37 1 0 -0.985685 6.851901 10.484634 38 1 0 0.697494 5.832484 11.965096 39 1 0 3.163865 4.934755 8.549108 40 1 0 1.454597 5.937118 7.061524 41 1 0 1.972569 8.706202 2.480968 42 1 0 0.543270 10.955755 -0.885247 43 1 0 -1.529943 11.547876 0.425552 44 1 0 -0.974897 11.057107 4.874063 45 1 0 -0.276495 10.078919 6.177716 46 1 0 -0.498335 6.482903 3.651044 47 1 0 -2.273697 6.494703 3.601348 48 1 0 -1.346465 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241504 4.796015 0.000000 5 N 5.414211 3.858133 5.491401 2.827826 0.000000 6 N 5.917882 5.159316 6.045362 3.047655 1.349146 7 N 7.604111 5.268624 5.338124 4.416496 2.190414 8 N 2.553794 5.229304 7.394494 2.727038 4.351494 9 N 9.344855 12.619552 13.023632 8.918791 10.073983 10 C 7.198381 5.800423 5.913185 3.990471 2.080810 11 C 6.559022 3.966082 5.036995 3.753283 1.344743 12 C 4.052473 3.005796 5.794370 2.422953 1.442423 13 C 4.016680 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985709 5.900308 2.441652 3.831606 15 C 3.744805 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200168 7.172788 2.922470 4.250485 17 C 1.714943 6.302279 9.520392 4.940308 5.874672 18 C 2.541743 6.310385 8.754559 4.026057 5.293269 19 C 8.184123 11.505266 12.134588 7.885956 9.077231 20 C 3.979970 7.583791 9.424354 4.683586 5.987960 21 C 4.700469 8.667732 10.763031 5.996168 6.959760 22 C 6.075080 9.888224 11.539875 6.874584 7.862204 23 C 6.759611 10.151815 11.112327 6.676527 7.915708 24 C 6.290314 9.249872 9.821349 5.529441 7.076586 25 C 4.973015 7.936105 8.907128 4.400263 6.065411 26 C 5.254805 2.375983 3.627868 2.357660 2.958238 27 C 6.423556 3.626439 2.351181 2.647252 3.572697 28 C 7.602493 4.082157 1.346370 4.033691 4.571828 29 C 7.848442 3.620342 2.355929 4.946531 5.045917 30 C 6.926566 2.346919 3.614125 4.796941 4.628590 31 C 5.593919 1.355657 4.073110 3.684524 3.622356 32 H 7.993147 6.874627 6.524431 4.708021 3.122810 33 H 6.729288 3.345973 4.853494 4.245973 2.133529 34 H 4.077172 4.769233 5.746968 0.978843 3.236523 35 H 2.858949 2.265107 6.244400 3.361204 4.105493 36 H 2.451056 7.214423 10.600125 6.001664 6.793056 37 H 4.426903 8.677663 11.295140 6.499874 7.202845 38 H 6.776671 10.749587 12.580436 7.893370 8.701775 39 H 7.115665 9.692849 9.658207 5.725034 7.416848 40 H 4.911201 7.321500 7.915036 3.567326 5.592935 41 H 6.561676 4.514853 2.593004 2.248520 3.694349 42 H 8.887263 4.508548 2.599744 5.991390 6.008598 43 H 7.368480 2.559787 4.514127 5.766983 5.365387 44 H 4.108779 2.313054 6.128053 3.364909 2.072401 45 H 3.472713 3.844668 6.735632 2.717749 2.046475 46 H 4.221848 4.646618 5.538235 2.604043 5.144142 47 H 3.518547 4.379328 6.626883 3.933247 5.938436 48 H 4.646060 3.475215 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389522 0.000000 9 N 9.081490 11.159255 7.616898 0.000000 10 C 1.321597 1.358164 5.708850 9.847163 0.000000 11 C 2.203400 1.322040 5.621475 11.238789 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342346 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704415 6.833288 3.156345 10.327315 6.707199 16 C 4.710361 6.397649 1.304286 8.879957 5.967920 17 C 5.995952 8.001192 2.305011 7.760186 7.316419 18 C 5.206660 7.320452 1.376170 6.856125 6.510851 19 C 8.152002 10.289274 6.471223 1.163349 9.004579 20 C 5.574105 7.803872 2.454857 5.389471 6.796536 21 C 6.461090 8.718093 3.724409 4.831536 7.647020 22 C 7.173949 9.428395 4.867729 3.509040 8.249362 23 C 7.105591 9.309178 5.075066 2.592284 8.079779 24 C 6.307111 8.456206 4.238823 3.509310 7.275617 25 C 5.490986 7.664833 2.858261 4.832212 6.593758 26 C 3.957312 4.230372 4.394375 11.253221 4.541348 27 C 4.286083 4.257650 5.157088 11.402455 4.592476 28 C 5.350230 4.781215 6.512011 12.711421 5.402514 29 C 6.050879 5.254141 7.185998 13.809723 6.094629 30 C 5.823028 5.227641 6.663084 13.695346 6.055391 31 C 4.846138 4.735495 5.331359 12.482890 5.329147 32 H 2.100622 2.150663 6.334503 9.547337 1.081666 33 H 3.230931 2.150410 6.103764 12.181694 3.146732 34 H 3.242912 4.991487 1.871944 8.084206 4.357463 35 H 5.084453 6.085209 3.317764 10.924895 6.118982 36 H 6.859869 8.892870 3.349003 7.722092 8.169690 37 H 6.823219 9.041320 4.065999 5.637483 8.038985 38 H 7.994295 10.234716 5.828122 3.490079 9.040881 39 H 6.579727 8.605939 4.881071 3.490956 7.420494 40 H 5.109519 7.161710 2.511447 5.648274 6.179771 41 H 4.072310 4.328921 4.902360 10.586834 4.387581 42 H 6.988034 5.959685 8.262316 14.807602 6.902074 43 H 6.628141 5.917572 7.425749 14.614082 6.839488 44 H 3.262657 3.967569 4.052657 10.891568 4.125048 45 H 2.527291 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853017 2.959149 9.580232 6.575723 47 H 6.617683 7.836871 3.472864 10.541552 7.684960 48 H 6.028986 6.810037 4.157531 11.270975 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505734 1.501883 2.481029 17 C 7.162691 4.732629 4.781311 3.914690 4.691847 18 C 6.619407 4.331684 4.226574 3.661960 4.345279 19 C 10.280588 8.883285 8.850661 8.888980 9.228018 20 C 7.320904 5.299318 5.225561 4.916104 5.463686 21 C 8.295180 6.323283 6.462111 6.129653 6.763748 22 C 9.166431 7.399300 7.522804 7.323882 7.871965 23 C 9.169161 7.597751 7.555083 7.514610 7.902887 24 C 8.297741 6.772569 6.532895 6.569572 6.831096 25 C 7.331482 5.582440 5.284259 5.209783 5.523497 26 C 3.187094 2.502824 1.520208 2.534757 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784198 4.697695 29 C 4.494173 5.048798 4.347016 5.135731 5.138186 30 C 4.200637 4.366724 3.844402 4.425721 4.666269 31 C 3.551993 3.092129 2.557078 3.118735 3.625107 32 H 3.131238 4.454018 5.157543 6.595790 7.552553 33 H 1.080664 2.847614 3.526466 4.801396 5.821324 34 H 4.364522 2.663456 1.921355 2.472200 3.049017 35 H 4.863108 2.745084 2.170146 1.093045 2.158209 36 H 8.081054 5.685929 5.840134 4.953269 5.697663 37 H 8.534686 6.468527 6.753662 6.299217 7.052493 38 H 9.997858 8.253964 8.482721 8.257846 8.857757 39 H 8.554433 7.242206 6.880397 7.045088 7.164566 40 H 6.797996 5.117180 4.578744 4.582198 4.735998 41 H 3.863593 3.802569 2.722948 3.875165 3.838185 42 H 5.318181 6.093943 5.431337 6.189492 6.109523 43 H 4.864058 5.049454 4.694524 5.099559 5.379664 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172283 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868781 7.214310 6.515925 10.419080 7.308472 28 C 6.129100 8.515565 7.875226 11.751138 8.693057 29 C 6.577133 8.977058 8.523976 12.809302 9.494951 30 C 5.864788 8.201892 7.933825 12.641657 9.044855 31 C 4.514007 6.830161 6.574581 11.406433 7.713092 32 H 6.758575 7.926639 7.031030 8.800499 7.105365 33 H 5.676883 7.564083 7.156318 11.192968 8.008636 34 H 2.412663 4.131636 3.108427 7.020854 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889204 7.110272 6.236280 9.646871 6.839741 42 H 7.644926 10.048577 9.603941 13.824426 10.567568 43 H 6.510083 8.765705 8.639049 13.542102 9.826073 44 H 3.359328 5.080108 4.953211 9.799765 6.063425 45 H 2.559078 3.872509 3.486172 8.044683 4.415593 46 H 2.756284 4.797773 4.168816 8.517945 5.050223 47 H 2.702938 4.532676 4.420992 9.432992 5.596840 48 H 3.435155 5.726845 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949207 7.849425 6.649563 27 C 8.626984 9.520590 9.268615 8.057420 6.989164 28 C 10.013281 10.904894 10.627492 9.395511 8.354350 29 C 10.780202 11.772951 11.622258 10.444059 9.319507 30 C 10.267459 11.363568 11.376868 10.291344 9.073670 31 C 8.911892 10.034650 10.110765 9.076603 7.823990 32 H 7.864998 8.296993 8.020539 7.270412 6.782709 33 H 9.012676 9.970499 10.030233 9.139671 8.091015 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174303 8.951579 8.567891 7.305635 6.341102 42 H 11.858769 12.839057 12.658861 11.460852 10.359853 43 H 11.003302 12.152290 12.248398 11.207927 9.956683 44 H 7.008993 8.164323 8.484994 7.726772 6.498036 45 H 5.334344 6.431883 6.740046 6.042481 4.861830 46 H 6.414724 7.393658 7.255677 6.089229 4.861905 47 H 6.811123 7.960443 8.092357 7.110085 5.798265 48 H 7.818086 8.910454 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507421 5.412373 6.187768 6.973109 7.047615 33 H 3.029316 3.508550 3.876011 3.858797 3.417016 34 H 3.192590 3.612342 4.998952 5.878804 5.632099 35 H 2.761858 4.048073 5.009117 5.062312 4.101972 36 H 7.271817 8.289978 9.586968 10.019024 9.199557 37 H 8.272364 9.073404 10.446786 11.099627 10.461925 38 H 9.975278 10.539631 11.924923 12.764259 12.310581 39 H 8.075299 8.096897 9.379061 10.520092 10.510205 40 H 5.840327 6.067437 7.410469 8.422181 8.265170 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977532 4.907893 4.960296 4.030884 45 H 3.453173 4.465107 5.683951 6.108611 5.413793 46 H 3.330037 3.685500 4.786099 5.491258 5.257748 47 H 4.009215 4.748965 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363913 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985358 4.936091 0.000000 35 H 2.822184 7.099967 4.713904 3.478381 0.000000 36 H 7.829337 8.731717 8.488282 5.171524 5.219350 37 H 9.082470 8.325381 9.186809 5.558739 6.815429 38 H 10.966873 9.045880 10.806718 6.942827 8.936762 39 H 9.374322 7.323533 9.420929 4.961551 8.060677 40 H 7.073797 6.435446 7.515636 2.703081 5.604244 41 H 3.371247 5.057690 4.093752 3.176211 4.531421 42 H 3.392062 7.730234 4.620850 6.934217 6.071500 43 H 2.137771 7.852076 3.940469 6.552809 4.572811 44 H 2.797312 5.163314 2.684335 3.641833 2.564977 45 H 4.096401 4.613536 3.793062 2.552805 3.055608 46 H 4.260118 7.310127 6.158559 2.615638 3.063795 47 H 4.433354 8.529829 6.745894 3.862467 2.517341 48 H 3.079645 7.765016 5.621516 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185476 8.732032 9.991635 7.243296 5.377511 42 H 11.087157 12.184151 13.834848 11.494652 9.442903 43 H 9.714907 11.114564 13.068598 11.478562 9.188265 44 H 5.966022 7.011590 8.965285 8.253394 6.074678 45 H 4.771271 5.428272 7.243938 6.627368 4.575184 46 H 5.814010 6.860877 8.424756 6.308685 3.967771 47 H 5.432700 7.011861 8.900493 7.515374 5.117020 48 H 6.732083 8.111646 9.907445 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956908 4.509787 0.000000 45 H 4.539668 7.164238 6.067648 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400524 47 H 4.916986 6.925736 6.014434 4.911437 4.844902 48 H 3.563082 5.188443 4.586213 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677123155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133060105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000241 -0.000003022 -0.000001900 2 9 -0.000000372 -0.000001678 -0.000000708 3 9 0.000002089 0.000002625 0.000001306 4 8 0.000000695 0.000000516 0.000000732 5 7 -0.000002083 0.000000791 0.000001019 6 7 -0.000002292 0.000001396 0.000001178 7 7 -0.000002887 0.000002382 0.000002088 8 7 0.000000500 -0.000000937 -0.000000645 9 7 0.000000116 0.000001977 0.000001208 10 6 -0.000002700 0.000002258 0.000001902 11 6 -0.000002191 0.000000863 0.000000866 12 6 -0.000001502 -0.000000281 0.000000021 13 6 0.000000126 -0.000000219 -0.000000178 14 6 0.000000800 -0.000001206 -0.000001012 15 6 0.000002314 -0.000001194 -0.000001228 16 6 0.000000429 -0.000001497 -0.000001005 17 6 -0.000000311 -0.000002582 -0.000001508 18 6 0.000000014 -0.000001336 -0.000000963 19 6 0.000000241 0.000001304 0.000001037 20 6 0.000000018 -0.000000693 -0.000000483 21 6 -0.000000683 -0.000001077 -0.000000514 22 6 -0.000000892 -0.000000288 -0.000000060 23 6 0.000000085 0.000000710 0.000000310 24 6 0.000000830 0.000001107 0.000000408 25 6 0.000000733 0.000000440 0.000000131 26 6 0.000000282 0.000000286 -0.000000076 27 6 0.000001167 0.000001296 0.000000569 28 6 0.000001583 0.000001565 0.000000671 29 6 0.000001088 0.000000882 0.000000336 30 6 0.000000417 -0.000000204 -0.000000217 31 6 0.000000200 -0.000000619 -0.000000288 32 1 -0.000003014 0.000003064 0.000002508 33 1 -0.000002297 0.000000679 0.000000835 34 1 0.000000563 0.000000499 0.000000154 35 1 0.000000343 -0.000001915 -0.000001366 36 1 -0.000000741 -0.000003143 -0.000001898 37 1 -0.000001287 -0.000001914 -0.000000959 38 1 -0.000001232 -0.000000702 -0.000000192 39 1 0.000001404 0.000001926 0.000000976 40 1 0.000001352 0.000000699 0.000000228 41 1 0.000001437 0.000001875 0.000000868 42 1 0.000001374 0.000001152 0.000000456 43 1 0.000000165 -0.000000810 -0.000000549 44 1 -0.000001918 -0.000000977 -0.000000381 45 1 -0.000001744 -0.000000708 -0.000000140 46 1 0.000002699 -0.000000425 -0.000000757 47 1 0.000002729 -0.000001903 -0.000001704 48 1 0.000002595 -0.000000962 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000098 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= 3.41D-11 DEPred=-1.42D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.17490931D-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= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.749328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984245 6.706258 2 9 0 -2.014385 10.796724 2.824225 3 9 0 2.463617 9.476462 0.054176 4 8 0 1.049206 8.394201 4.507265 5 7 0 1.083073 11.159936 5.095577 6 7 0 2.108596 10.875451 5.924773 7 7 0 2.701085 12.489778 4.454118 8 7 0 -0.529422 7.361507 6.476580 9 7 0 3.815007 4.264367 11.912644 10 6 0 3.051120 11.699765 5.501956 11 6 0 1.454302 12.114805 4.224516 12 6 0 -0.144478 10.404091 5.144572 13 6 0 -0.084110 9.167656 4.204788 14 6 0 -1.387659 8.321993 4.372562 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519675 7.874213 5.800049 17 6 0 -2.201420 7.296695 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016115 4.736575 11.211095 20 6 0 0.111777 6.450669 8.664172 21 6 0 -0.089860 6.417337 10.052410 22 6 0 0.857271 5.852910 10.892009 23 6 0 2.034555 5.316119 10.349397 24 6 0 2.251896 5.351150 8.964621 25 6 0 1.295187 5.914885 8.134210 26 6 0 0.062798 9.644540 2.768810 27 6 0 1.203580 9.323560 2.033312 28 6 0 1.350470 9.800567 0.738697 29 6 0 0.394052 10.599757 0.128393 30 6 0 -0.749462 10.926331 0.851613 31 6 0 -0.894100 10.448238 2.145015 32 1 0 4.024321 11.735869 5.972677 33 1 0 0.793161 12.501540 3.462176 34 1 0 0.850102 7.942047 5.352279 35 1 0 -2.242517 8.956706 4.125367 36 1 0 -2.739553 7.104374 8.979585 37 1 0 -0.985700 6.851876 10.484629 38 1 0 0.697480 5.832463 11.965092 39 1 0 3.163886 4.934795 8.549112 40 1 0 1.454616 5.937153 7.061527 41 1 0 1.972561 8.706196 2.480948 42 1 0 0.543242 10.955750 -0.885258 43 1 0 -1.529958 11.547879 0.425556 44 1 0 -0.974889 11.057118 4.874045 45 1 0 -0.276510 10.078924 6.177706 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273698 6.494707 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241501 4.796025 0.000000 5 N 5.414211 3.858136 5.491422 2.827817 0.000000 6 N 5.917864 5.159319 6.045422 3.047661 1.349146 7 N 7.604111 5.268647 5.338160 4.416478 2.190414 8 N 2.553794 5.229295 7.394498 2.727036 4.351480 9 N 9.344855 12.619543 13.023650 8.918791 10.073964 10 C 7.198367 5.800437 5.913252 3.990467 2.080810 11 C 6.559032 3.966100 5.036995 3.753258 1.344743 12 C 4.052478 3.005781 5.794376 2.422953 1.442423 13 C 4.016682 2.878503 4.879944 1.405037 2.474874 14 C 2.853981 2.985703 5.900304 2.441653 3.831604 15 C 3.744800 3.802999 5.648878 2.946809 5.025137 16 C 1.735294 4.200159 7.172787 2.922469 4.250477 17 C 1.714943 6.302271 9.520394 4.940309 5.874667 18 C 2.541743 6.310376 8.754563 4.026056 5.293258 19 C 8.184123 11.505257 12.134605 7.885956 9.077212 20 C 3.979970 7.583781 9.424363 4.683585 5.987945 21 C 4.700469 8.667726 10.763047 5.996173 6.959756 22 C 6.075079 9.888218 11.539892 6.874588 7.862197 23 C 6.759611 10.151805 11.112341 6.676526 7.915689 24 C 6.290315 9.249859 9.821357 5.529434 7.076556 25 C 4.973016 7.936092 8.907132 4.400255 6.065381 26 C 5.254805 2.375982 3.627868 2.357663 2.958248 27 C 6.423556 3.626439 2.351181 2.647260 3.572712 28 C 7.602490 4.082157 1.346369 4.033699 4.571848 29 C 7.848436 3.620342 2.355929 4.946537 5.045936 30 C 6.926559 2.346919 3.614125 4.796945 4.628606 31 C 5.593914 1.355657 4.073110 3.684526 3.622367 32 H 7.993125 6.874643 6.524521 4.708024 3.122810 33 H 6.729310 3.345997 4.853452 4.245940 2.133529 34 H 4.077172 4.769227 5.746978 0.978843 3.236508 35 H 2.858950 2.265100 6.244392 3.361204 4.105493 36 H 2.451056 7.214414 10.600127 6.001665 6.793053 37 H 4.426902 8.677662 11.295158 6.499884 7.202853 38 H 6.776670 10.749584 12.580457 7.893377 8.701775 39 H 7.115666 9.692834 9.658212 5.725023 7.416810 40 H 4.911203 7.321484 7.915034 3.567309 5.592894 41 H 6.561678 4.514852 2.593004 2.248530 3.694363 42 H 8.887256 4.508549 2.599745 5.991397 6.008619 43 H 7.368472 2.559788 4.514127 5.766986 5.365401 44 H 4.108800 2.313033 6.128045 3.364909 2.072403 45 H 3.472708 3.844644 6.735643 2.717754 2.046474 46 H 4.221843 4.646618 5.538231 2.604047 5.144139 47 H 3.518539 4.379327 6.626873 3.933250 5.938434 48 H 4.646056 3.475220 4.927546 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428480 6.389499 0.000000 9 N 9.081458 11.159203 7.616898 0.000000 10 C 1.321597 1.358164 5.708823 9.847111 0.000000 11 C 2.203400 1.322040 5.621459 11.238755 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268466 4.342346 2.936242 9.932593 4.233661 14 C 4.599272 5.839085 2.466981 10.019227 5.691014 15 C 5.704420 6.833289 3.156347 10.327318 6.707204 16 C 4.710343 6.397639 1.304286 8.879957 5.967904 17 C 5.995926 8.001181 2.305011 7.760187 7.316394 18 C 5.206632 7.320430 1.376170 6.856126 6.510820 19 C 8.151969 10.289224 6.471224 1.163349 9.004527 20 C 5.574073 7.803840 2.454857 5.389472 6.796496 21 C 6.461066 8.718072 3.724410 4.831536 7.646988 22 C 7.173923 9.428368 4.867731 3.509041 8.249325 23 C 7.105558 9.309133 5.075067 2.592284 8.079729 24 C 6.307068 8.456146 4.238822 3.509310 7.275556 25 C 5.490944 7.664779 2.858260 4.832212 6.593702 26 C 3.957339 4.230390 4.394374 11.253224 4.541377 27 C 4.286128 4.257671 5.157090 11.402464 4.592522 28 C 5.350281 4.781252 6.512012 12.711433 5.402574 29 C 6.050925 5.254187 7.185997 13.809732 6.094688 30 C 5.823061 5.227684 6.663081 13.695348 6.055437 31 C 4.846160 4.735525 5.331355 12.482889 5.329178 32 H 2.100622 2.150663 6.334472 9.547269 1.081666 33 H 3.230931 2.150410 6.103753 12.181666 3.146732 34 H 3.242902 4.991462 1.871942 8.084206 4.357446 35 H 5.084449 6.085217 3.317764 10.924895 6.118984 36 H 6.859843 8.892860 3.349004 7.722094 8.169664 37 H 6.823204 9.041316 4.066002 5.637483 8.038966 38 H 7.994275 10.234696 5.828124 3.490079 9.040850 39 H 6.579680 8.605865 4.881070 3.490957 7.420424 40 H 5.109470 7.161645 2.511445 5.648274 6.179707 41 H 4.072358 4.328930 4.902365 10.586848 4.387623 42 H 6.988083 5.959737 8.262315 14.807612 6.902139 43 H 6.628169 5.917619 7.425744 14.614082 6.839531 44 H 3.262653 3.967573 4.052666 10.891577 4.125047 45 H 2.527283 4.201077 2.745477 9.134500 3.762564 46 H 5.591101 6.853011 2.959151 9.580236 6.575725 47 H 6.617682 7.836872 3.472866 10.541556 7.684961 48 H 6.028999 6.810045 4.157533 11.270978 6.880179 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811116 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732635 4.781313 3.914690 4.691843 18 C 6.619396 4.331688 4.226575 3.661960 4.345279 19 C 10.280556 8.883288 8.850662 8.888981 9.228021 20 C 7.320885 5.299321 5.225562 4.916104 5.463687 21 C 8.295175 6.323296 6.462118 6.129655 6.763747 22 C 9.166420 7.399311 7.522810 7.323884 7.871965 23 C 9.169132 7.597753 7.555084 7.514611 7.902889 24 C 8.297697 6.772562 6.532890 6.569572 6.831101 25 C 7.331441 5.582432 5.284253 5.209782 5.523502 26 C 3.187095 2.502823 1.520208 2.534754 3.001396 27 C 3.557428 3.558757 2.529379 3.631769 3.688130 28 C 4.185381 4.691571 3.804258 4.784193 4.697688 29 C 4.494188 5.048797 4.347016 5.135725 5.138180 30 C 4.200658 4.366719 3.844401 4.425716 4.666265 31 C 3.552009 3.092122 2.557076 3.118731 3.625105 32 H 3.131238 4.454018 5.157552 6.595789 7.552561 33 H 1.080664 2.847615 3.526451 4.801395 5.821314 34 H 4.364495 2.663455 1.921355 2.472201 3.049021 35 H 4.863115 2.745080 2.170145 1.093045 2.158209 36 H 8.081059 5.685936 5.840136 4.953269 5.697658 37 H 8.534697 6.468547 6.753674 6.299221 7.052490 38 H 9.997856 8.253979 8.482730 8.257849 8.857756 39 H 8.554376 7.242193 6.880388 7.045086 7.164572 40 H 6.797942 5.117163 4.578732 4.582196 4.736006 41 H 3.863579 3.802577 2.722951 3.875164 3.838180 42 H 5.318198 6.093942 5.431337 6.189486 6.109516 43 H 4.864084 5.049447 4.694522 5.099554 5.379662 44 H 2.727922 1.090509 2.193504 2.811187 4.225847 45 H 3.309906 1.091116 2.181704 2.753181 4.188162 46 H 5.988320 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705111 27 C 4.868781 7.214313 6.515928 10.419089 7.308478 28 C 6.129098 8.515566 7.875229 11.751149 8.693062 29 C 6.577128 8.977056 8.523976 12.809310 9.494954 30 C 5.864783 8.201888 7.933822 12.641659 9.044853 31 C 4.514002 6.830158 6.574578 11.406432 7.713090 32 H 6.758555 7.926603 7.030990 8.800433 7.105314 33 H 5.676884 7.564097 7.156316 11.192942 8.008626 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593320 2.152995 41 H 4.889206 7.110278 6.236287 9.646884 6.839750 42 H 7.644922 10.048574 9.603941 13.824435 10.567570 43 H 6.510077 8.765698 8.639044 13.542101 9.826070 44 H 3.359339 5.080128 4.953225 9.799774 6.063438 45 H 2.559069 3.872510 3.486174 8.044693 4.415599 46 H 2.756284 4.797768 4.168815 8.517949 5.050223 47 H 2.702938 4.532670 4.420990 9.432996 5.596840 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949209 7.849422 6.649558 27 C 8.626996 9.520602 9.268623 8.057422 6.989164 28 C 10.013293 10.904907 10.627501 9.395515 8.354351 29 C 10.780210 11.772959 11.622263 10.444060 9.319505 30 C 10.267462 11.363572 11.376868 10.291341 9.073665 31 C 8.911894 10.034652 10.110763 9.076597 7.823983 32 H 7.864953 8.296941 8.020475 7.270340 6.782643 33 H 9.012682 9.970497 10.030211 9.139632 8.090980 34 H 5.029861 5.920571 5.767982 4.661200 3.470825 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174319 8.951596 8.567902 7.305640 6.341106 42 H 11.858777 12.839066 12.658867 11.460853 10.359853 43 H 11.003302 12.152291 12.248396 11.207921 9.956677 44 H 7.009016 8.164342 8.485004 7.726773 6.498036 45 H 5.334359 6.431898 6.740054 6.042481 4.861827 46 H 6.414723 7.393658 7.255680 6.089234 4.861910 47 H 6.811118 7.960441 8.092359 7.110093 5.798273 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507457 5.412432 6.187844 6.973182 7.047670 33 H 3.029296 3.508513 3.875976 3.858780 3.417018 34 H 3.192592 3.612349 4.998960 5.878809 5.632100 35 H 2.761854 4.048068 5.009110 5.062302 4.101963 36 H 7.271818 8.289981 9.586969 10.019021 9.199552 37 H 8.272375 9.073419 10.446801 11.099638 10.461931 38 H 9.975287 10.539647 11.924939 12.764271 12.310587 39 H 8.075292 8.096895 9.379061 10.520090 10.510199 40 H 5.840316 6.067431 7.410465 8.422174 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977527 4.907883 4.960282 4.030867 45 H 3.453171 4.465115 5.683957 6.108610 5.413784 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009212 4.748959 5.679619 6.002478 5.433566 48 H 2.665093 3.207617 3.966944 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363950 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985343 4.936062 0.000000 35 H 2.822177 7.099968 4.713916 3.478381 0.000000 36 H 7.829333 8.731679 8.488301 5.171524 5.219350 37 H 9.082476 8.325347 9.186833 5.558746 6.815433 38 H 10.966878 9.045833 10.806725 6.942833 8.936765 39 H 9.374313 7.323453 9.420875 4.961542 8.060675 40 H 7.073785 6.435377 7.515585 2.703066 5.604242 41 H 3.371247 5.057747 4.093706 3.176221 4.531418 42 H 3.392061 7.730315 4.620835 6.934222 6.071490 43 H 2.137772 7.852128 3.940484 6.552809 4.572802 44 H 2.797296 5.163312 2.684349 3.641835 2.564982 45 H 4.096390 4.613529 3.793068 2.552808 3.055594 46 H 4.260118 7.310134 6.158540 2.615644 3.063795 47 H 4.433351 8.529831 6.745890 3.862470 2.517341 48 H 3.079645 7.765036 5.621505 3.717315 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732052 9.991655 7.243296 5.377506 42 H 11.087153 12.184162 13.834860 11.494652 9.442898 43 H 9.714899 11.114568 13.068602 11.478554 9.188256 44 H 5.966044 7.011621 8.965310 8.253387 6.074669 45 H 4.771273 5.428294 7.243957 6.627364 4.575172 46 H 5.814004 6.860873 8.424754 6.308693 3.967780 47 H 5.432692 7.011852 8.900488 7.515385 5.117033 48 H 6.732079 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956893 4.509768 0.000000 45 H 4.539683 7.164237 6.067635 1.773169 0.000000 46 H 3.523845 6.455172 6.092780 4.758809 4.400522 47 H 4.916980 6.925727 6.014428 4.911441 4.844894 48 H 3.563073 5.188434 4.586212 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677541605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133478803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000191 -0.000003011 -0.000001858 2 9 -0.000000667 -0.000001488 -0.000001155 3 9 0.000002136 0.000002641 0.000001291 4 8 0.000000546 0.000001020 -0.000000049 5 7 -0.000002029 0.000000580 0.000000549 6 7 -0.000002164 0.000001472 0.000001506 7 7 -0.000002775 0.000001910 0.000001657 8 7 0.000000376 -0.000000839 -0.000000631 9 7 0.000000104 0.000001976 0.000001229 10 6 -0.000002748 0.000002347 0.000001999 11 6 -0.000002532 0.000001468 0.000001475 12 6 -0.000001350 -0.000000459 0.000000040 13 6 0.000000147 -0.000000108 -0.000000062 14 6 0.000000715 -0.000001397 -0.000000907 15 6 0.000002278 -0.000001090 -0.000001047 16 6 0.000000293 -0.000001765 -0.000001209 17 6 -0.000000416 -0.000002514 -0.000001623 18 6 0.000000016 -0.000001451 -0.000000803 19 6 0.000000092 0.000001418 0.000000807 20 6 0.000000040 -0.000000663 -0.000000379 21 6 -0.000000708 -0.000001041 -0.000000636 22 6 -0.000000495 -0.000000464 -0.000000169 23 6 0.000000001 0.000000721 0.000000505 24 6 0.000000771 0.000001080 0.000000627 25 6 0.000000775 0.000000384 0.000000120 26 6 0.000000743 0.000000064 0.000000148 27 6 0.000001189 0.000001220 0.000000611 28 6 0.000001345 0.000001607 0.000000814 29 6 0.000001155 0.000000842 0.000000372 30 6 0.000000496 -0.000000228 -0.000000228 31 6 0.000000132 -0.000000445 -0.000000481 32 1 -0.000002995 0.000003039 0.000002460 33 1 -0.000002298 0.000000706 0.000000879 34 1 0.000000532 0.000000404 0.000000230 35 1 0.000000368 -0.000002058 -0.000001284 36 1 -0.000000651 -0.000003148 -0.000001858 37 1 -0.000001304 -0.000001865 -0.000000976 38 1 -0.000001222 -0.000000677 -0.000000225 39 1 0.000001360 0.000001924 0.000000999 40 1 0.000001310 0.000000711 0.000000199 41 1 0.000001478 0.000001809 0.000000968 42 1 0.000001359 0.000001139 0.000000517 43 1 0.000000145 -0.000000817 -0.000000540 44 1 -0.000001739 -0.000001067 -0.000000253 45 1 -0.000001666 -0.000000538 -0.000000040 46 1 0.000002722 -0.000000436 -0.000000767 47 1 0.000002724 -0.000001958 -0.000001738 48 1 0.000002599 -0.000000956 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000853 RMS 0.000000108 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -9.55D-12 DEPred=-1.75D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.43207019D-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= 2.44355822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.059086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984249 6.706264 2 9 0 -2.014387 10.796719 2.824213 3 9 0 2.463644 9.476472 0.054202 4 8 0 1.049203 8.394197 4.507267 5 7 0 1.083064 11.159945 5.095569 6 7 0 2.108612 10.875456 5.924734 7 7 0 2.701050 12.489808 4.454086 8 7 0 -0.529426 7.361499 6.476582 9 7 0 3.815003 4.264351 11.912641 10 6 0 3.051118 11.699783 5.501904 11 6 0 1.454262 12.114833 4.224516 12 6 0 -0.144478 10.404087 5.144580 13 6 0 -0.084111 9.167654 4.204794 14 6 0 -1.387661 8.321990 4.372566 15 6 0 -1.376612 7.099727 3.447347 16 6 0 -1.519677 7.874208 5.800052 17 6 0 -2.201420 7.296698 8.061925 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016111 4.736561 11.211093 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089853 6.417347 10.052414 22 6 0 0.857277 5.852917 10.892012 23 6 0 2.034551 5.316108 10.349397 24 6 0 2.251882 5.351123 8.964619 25 6 0 1.295174 5.914860 8.134209 26 6 0 0.062802 9.644540 2.768817 27 6 0 1.203591 9.323564 2.033327 28 6 0 1.350490 9.800572 0.738715 29 6 0 0.394075 10.599760 0.128403 30 6 0 -0.749446 10.926330 0.851613 31 6 0 -0.894094 10.448236 2.145015 32 1 0 4.024332 11.735886 5.972598 33 1 0 0.793096 12.501575 3.462200 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242519 8.956702 4.125370 36 1 0 -2.739550 7.104382 8.979593 37 1 0 -0.985685 6.851901 10.484635 38 1 0 0.697494 5.832484 11.965096 39 1 0 3.163865 4.934753 8.549108 40 1 0 1.454596 5.937117 7.061524 41 1 0 1.972570 8.706202 2.480970 42 1 0 0.543272 10.955755 -0.885247 43 1 0 -1.529941 11.547876 0.425551 44 1 0 -0.974897 11.057107 4.874064 45 1 0 -0.276494 10.078919 6.177716 46 1 0 -0.498336 6.482904 3.651044 47 1 0 -2.273697 6.494703 3.601349 48 1 0 -1.346465 7.412725 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893138 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241505 4.796014 0.000000 5 N 5.414212 3.858134 5.491399 2.827827 0.000000 6 N 5.917884 5.159316 6.045357 3.047655 1.349146 7 N 7.604112 5.268622 5.338121 4.416498 2.190414 8 N 2.553794 5.229305 7.394494 2.727038 4.351495 9 N 9.344855 12.619554 13.023630 8.918791 10.073985 10 C 7.198382 5.800422 5.913179 3.990471 2.080810 11 C 6.559022 3.966080 5.036995 3.753285 1.344743 12 C 4.052473 3.005798 5.794369 2.422953 1.442423 13 C 4.016680 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985710 5.900309 2.441652 3.831606 15 C 3.744805 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200169 7.172788 2.922470 4.250485 17 C 1.714943 6.302281 9.520391 4.940308 5.874673 18 C 2.541743 6.310386 8.754558 4.026057 5.293270 19 C 8.184123 11.505267 12.134586 7.885957 9.077234 20 C 3.979970 7.583792 9.424353 4.683586 5.987962 21 C 4.700469 8.667733 10.763030 5.996168 6.959761 22 C 6.075080 9.888225 11.539873 6.874584 7.862205 23 C 6.759611 10.151816 11.112325 6.676527 7.915710 24 C 6.290314 9.249873 9.821348 5.529441 7.076588 25 C 4.973015 7.936106 8.907126 4.400263 6.065413 26 C 5.254806 2.375983 3.627868 2.357659 2.958237 27 C 6.423556 3.626440 2.351181 2.647251 3.572695 28 C 7.602493 4.082157 1.346370 4.033690 4.571826 29 C 7.848443 3.620342 2.355929 4.946530 5.045915 30 C 6.926567 2.346918 3.614125 4.796941 4.628589 31 C 5.593920 1.355657 4.073110 3.684524 3.622356 32 H 7.993149 6.874626 6.524423 4.708021 3.122810 33 H 6.729286 3.345971 4.853497 4.245976 2.133529 34 H 4.077172 4.769234 5.746967 0.978843 3.236524 35 H 2.858949 2.265108 6.244400 3.361204 4.105493 36 H 2.451056 7.214424 10.600125 6.001664 6.793057 37 H 4.426902 8.677665 11.295139 6.499874 7.202846 38 H 6.776671 10.749589 12.580434 7.893370 8.701776 39 H 7.115665 9.692850 9.658206 5.725035 7.416851 40 H 4.911201 7.321501 7.915035 3.567326 5.592937 41 H 6.561675 4.514853 2.593004 2.248518 3.694348 42 H 8.887264 4.508548 2.599744 5.991390 6.008596 43 H 7.368482 2.559787 4.514126 5.766982 5.365386 44 H 4.108778 2.313056 6.128054 3.364909 2.072401 45 H 3.472714 3.844670 6.735631 2.717749 2.046475 46 H 4.221848 4.646618 5.538235 2.604043 5.144142 47 H 3.518548 4.379328 6.626884 3.933247 5.938436 48 H 4.646060 3.475214 4.927559 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428506 6.389524 0.000000 9 N 9.081493 11.159260 7.616898 0.000000 10 C 1.321597 1.358164 5.708853 9.847168 0.000000 11 C 2.203400 1.322040 5.621477 11.238792 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268457 4.342346 2.936243 9.932592 4.233655 14 C 4.599276 5.839084 2.466981 10.019226 5.691015 15 C 5.704415 6.833288 3.156345 10.327315 6.707199 16 C 4.710362 6.397650 1.304286 8.879957 5.967922 17 C 5.995954 8.001194 2.305011 7.760186 7.316421 18 C 5.206663 7.320454 1.376170 6.856126 6.510854 19 C 8.152005 10.289279 6.471223 1.163349 9.004584 20 C 5.574108 7.803875 2.454857 5.389471 6.796540 21 C 6.461093 8.718095 3.724409 4.831536 7.647023 22 C 7.173952 9.428399 4.867729 3.509041 8.249366 23 C 7.105594 9.309183 5.075066 2.592284 8.079784 24 C 6.307114 8.456210 4.238823 3.509310 7.275621 25 C 5.490989 7.664837 2.858261 4.832212 6.593762 26 C 3.957310 4.230370 4.394375 11.253221 4.541346 27 C 4.286079 4.257647 5.157088 11.402454 4.592472 28 C 5.350226 4.781212 6.512010 12.711420 5.402509 29 C 6.050876 5.254136 7.185998 13.809723 6.094624 30 C 5.823026 5.227637 6.663085 13.695346 6.055387 31 C 4.846136 4.735492 5.331360 12.482890 5.329144 32 H 2.100622 2.150663 6.334506 9.547344 1.081666 33 H 3.230931 2.150410 6.103765 12.181697 3.146732 34 H 3.242913 4.991489 1.871944 8.084206 4.357465 35 H 5.084453 6.085209 3.317764 10.924895 6.118981 36 H 6.859872 8.892871 3.349003 7.722092 8.169693 37 H 6.823222 9.041323 4.065999 5.637483 8.038989 38 H 7.994298 10.234719 5.828122 3.490079 9.040885 39 H 6.579730 8.605943 4.881071 3.490957 7.420498 40 H 5.109522 7.161714 2.511447 5.648274 6.179775 41 H 4.072306 4.328920 4.902359 10.586833 4.387577 42 H 6.988030 5.959681 8.262316 14.807601 6.902069 43 H 6.628139 5.917568 7.425750 14.614083 6.839484 44 H 3.262657 3.967569 4.052656 10.891567 4.125048 45 H 2.527291 4.201078 2.745480 9.134490 3.762569 46 H 5.591096 6.853017 2.959149 9.580232 6.575723 47 H 6.617684 7.836871 3.472864 10.541552 7.684961 48 H 6.028986 6.810036 4.157531 11.270975 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505734 1.501883 2.481029 17 C 7.162691 4.732629 4.781311 3.914690 4.691847 18 C 6.619408 4.331684 4.226574 3.661960 4.345279 19 C 10.280591 8.883285 8.850661 8.888980 9.228018 20 C 7.320906 5.299318 5.225561 4.916104 5.463686 21 C 8.295181 6.323283 6.462111 6.129652 6.763748 22 C 9.166433 7.399300 7.522804 7.323882 7.871965 23 C 9.169164 7.597751 7.555083 7.514610 7.902887 24 C 8.297744 6.772569 6.532895 6.569572 6.831096 25 C 7.331485 5.582440 5.284259 5.209783 5.523497 26 C 3.187094 2.502824 1.520208 2.534757 3.001398 27 C 3.557433 3.558752 2.529377 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784198 4.697695 29 C 4.494172 5.048798 4.347016 5.135732 5.138186 30 C 4.200635 4.366725 3.844402 4.425722 4.666269 31 C 3.551992 3.092130 2.557079 3.118736 3.625107 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526467 4.801396 5.821324 34 H 4.364524 2.663456 1.921355 2.472200 3.049017 35 H 4.863107 2.745084 2.170146 1.093045 2.158209 36 H 8.081055 5.685928 5.840134 4.953269 5.697663 37 H 8.534687 6.468527 6.753662 6.299217 7.052493 38 H 9.997860 8.253964 8.482721 8.257846 8.857757 39 H 8.554437 7.242207 6.880397 7.045088 7.164566 40 H 6.797999 5.117180 4.578744 4.582198 4.735998 41 H 3.863594 3.802568 2.722947 3.875165 3.838185 42 H 5.318179 6.093943 5.431337 6.189492 6.109523 43 H 4.864056 5.049455 4.694524 5.099560 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753191 4.188169 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711520 3.507577 2.172283 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850546 6.217399 5.715612 10.202075 6.705109 27 C 4.868781 7.214310 6.515924 10.419079 7.308471 28 C 6.129100 8.515565 7.875226 11.751137 8.693056 29 C 6.577133 8.977059 8.523976 12.809302 9.494951 30 C 5.864789 8.201893 7.933826 12.641657 9.044855 31 C 4.514008 6.830162 6.574582 11.406433 7.713093 32 H 6.758577 7.926643 7.031034 8.800506 7.105369 33 H 5.676883 7.564082 7.156318 11.192970 8.008637 34 H 2.412663 4.131636 3.108427 7.020854 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889203 7.110271 6.236279 9.646869 6.839740 42 H 7.644927 10.048577 9.603941 13.824426 10.567568 43 H 6.510084 8.765706 8.639050 13.542102 9.826074 44 H 3.359327 5.080107 4.953210 9.799764 6.063424 45 H 2.559079 3.872510 3.486172 8.044683 4.415593 46 H 2.756284 4.797773 4.168816 8.517945 5.050223 47 H 2.702938 4.532677 4.420992 9.432992 5.596840 48 H 3.435155 5.726845 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949207 7.849425 6.649563 27 C 8.626983 9.520589 9.268614 8.057419 6.989163 28 C 10.013280 10.904893 10.627491 9.395510 8.354349 29 C 10.780202 11.772950 11.622257 10.444059 9.319506 30 C 10.267459 11.363568 11.376868 10.291344 9.073670 31 C 8.911892 10.034651 10.110765 9.076603 7.823991 32 H 7.865003 8.296999 8.020545 7.270417 6.782713 33 H 9.012677 9.970500 10.030236 9.139674 8.091017 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174302 8.951578 8.567889 7.305634 6.341101 42 H 11.858769 12.839056 12.658860 11.460851 10.359853 43 H 11.003302 12.152291 12.248398 11.207927 9.956683 44 H 7.008992 8.164321 8.484993 7.726771 6.498035 45 H 5.334343 6.431882 6.740045 6.042480 4.861829 46 H 6.414724 7.393658 7.255677 6.089228 4.861904 47 H 6.811123 7.960443 8.092357 7.110085 5.798265 48 H 7.818086 8.910454 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507419 5.412368 6.187762 6.973103 7.047610 33 H 3.029317 3.508553 3.876013 3.858798 3.417016 34 H 3.192589 3.612341 4.998951 5.878803 5.632098 35 H 2.761858 4.048074 5.009118 5.062313 4.101973 36 H 7.271817 8.289978 9.586968 10.019024 9.199558 37 H 8.272364 9.073403 10.446785 11.099627 10.461925 38 H 9.975278 10.539630 11.924922 12.764259 12.310581 39 H 8.075299 8.096896 9.379060 10.520091 10.510205 40 H 5.840327 6.067437 7.410469 8.422180 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907894 4.960298 4.030886 45 H 3.453173 4.465106 5.683950 6.108611 5.413794 46 H 3.330037 3.685500 4.786099 5.491257 5.257748 47 H 4.009215 4.748965 5.679628 6.002487 5.433572 48 H 2.665095 3.207626 3.966955 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363910 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985360 4.936093 0.000000 35 H 2.822185 7.099967 4.713903 3.478381 0.000000 36 H 7.829338 8.731721 8.488281 5.171524 5.219350 37 H 9.082470 8.325386 9.186809 5.558738 6.815429 38 H 10.966874 9.045886 10.806718 6.942828 8.936762 39 H 9.374323 7.323539 9.420933 4.961551 8.060677 40 H 7.073797 6.435450 7.515639 2.703081 5.604244 41 H 3.371247 5.057685 4.093755 3.176209 4.531421 42 H 3.392062 7.730227 4.620851 6.934216 6.071501 43 H 2.137771 7.852071 3.940468 6.552809 4.572812 44 H 2.797314 5.163314 2.684335 3.641833 2.564977 45 H 4.096402 4.613536 3.793062 2.552804 3.055610 46 H 4.260118 7.310127 6.158560 2.615637 3.063795 47 H 4.433354 8.529829 6.745894 3.862466 2.517341 48 H 3.079644 7.765015 5.621516 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185475 8.732030 9.991633 7.243294 5.377510 42 H 11.087157 12.184150 13.834847 11.494651 9.442902 43 H 9.714908 11.114565 13.068599 11.478562 9.188265 44 H 5.966020 7.011588 8.965284 8.253394 6.074678 45 H 4.771271 5.428272 7.243937 6.627368 4.575184 46 H 5.814010 6.860877 8.424756 6.308685 3.967770 47 H 5.432701 7.011861 8.900493 7.515374 5.117019 48 H 6.732083 8.111646 9.907445 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956910 4.509790 0.000000 45 H 4.539667 7.164238 6.067650 1.773169 0.000000 46 H 3.523848 6.455175 6.092779 4.758805 4.400524 47 H 4.916986 6.925737 6.014434 4.911437 4.844903 48 H 3.563083 5.188443 4.586213 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676769547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132706485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2239 199. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000240 -0.000003023 -0.000001912 2 9 -0.000000303 -0.000001711 -0.000000675 3 9 0.000002103 0.000002620 0.000001291 4 8 0.000000699 0.000000460 0.000000833 5 7 -0.000002026 0.000000797 0.000001126 6 7 -0.000002373 0.000001419 0.000001046 7 7 -0.000002822 0.000002474 0.000002116 8 7 0.000000490 -0.000000933 -0.000000684 9 7 0.000000193 0.000001932 0.000001272 10 6 -0.000002694 0.000002213 0.000001953 11 6 -0.000002273 0.000000728 0.000000825 12 6 -0.000001482 -0.000000229 0.000000014 13 6 0.000000129 -0.000000212 -0.000000216 14 6 0.000000802 -0.000001184 -0.000001020 15 6 0.000002319 -0.000001201 -0.000001246 16 6 0.000000460 -0.000001476 -0.000000978 17 6 -0.000000337 -0.000002583 -0.000001487 18 6 0.000000018 -0.000001313 -0.000000999 19 6 -0.000000135 0.000001525 0.000000720 20 6 0.000000018 -0.000000699 -0.000000495 21 6 -0.000000666 -0.000001096 -0.000000409 22 6 -0.000000700 -0.000000379 -0.000000127 23 6 0.000000235 0.000000627 0.000000412 24 6 0.000000815 0.000001092 0.000000646 25 6 0.000000814 0.000000403 0.000000130 26 6 0.000000237 0.000000314 -0.000000129 27 6 0.000001138 0.000001311 0.000000588 28 6 0.000001615 0.000001541 0.000000691 29 6 0.000001082 0.000000900 0.000000303 30 6 0.000000388 -0.000000199 -0.000000197 31 6 0.000000188 -0.000000652 -0.000000217 32 1 -0.000003002 0.000003075 0.000002512 33 1 -0.000002296 0.000000691 0.000000818 34 1 0.000000582 0.000000504 0.000000149 35 1 0.000000340 -0.000001902 -0.000001375 36 1 -0.000000751 -0.000003147 -0.000001891 37 1 -0.000001306 -0.000001904 -0.000000963 38 1 -0.000001259 -0.000000685 -0.000000235 39 1 0.000001360 0.000001951 0.000000958 40 1 0.000001343 0.000000705 0.000000209 41 1 0.000001428 0.000001888 0.000000847 42 1 0.000001377 0.000001156 0.000000441 43 1 0.000000166 -0.000000807 -0.000000556 44 1 -0.000001937 -0.000000977 -0.000000398 45 1 -0.000001755 -0.000000722 -0.000000162 46 1 0.000002694 -0.000000424 -0.000000758 47 1 0.000002729 -0.000001900 -0.000001702 48 1 0.000002594 -0.000000965 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000967 RMS 0.000000123 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.18D-11 DEPred=-2.06D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.81235164D-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= 2.44355844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D9 3.06137 0.00000 0.00000 0.00001 0.00001 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55462 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00003 -0.00003 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47952 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70883 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00001 0.00001 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 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-0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.591970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984243 6.706256 2 9 0 -2.014386 10.796724 2.824227 3 9 0 2.463614 9.476461 0.054172 4 8 0 1.049206 8.394201 4.507264 5 7 0 1.083074 11.159934 5.095579 6 7 0 2.108594 10.875449 5.924778 7 7 0 2.701091 12.489772 4.454123 8 7 0 -0.529422 7.361508 6.476579 9 7 0 3.815009 4.264372 11.912644 10 6 0 3.051120 11.699761 5.501965 11 6 0 1.454308 12.114801 4.224517 12 6 0 -0.144479 10.404091 5.144570 13 6 0 -0.084110 9.167656 4.204787 14 6 0 -1.387659 8.321993 4.372561 15 6 0 -1.376613 7.099729 3.447344 16 6 0 -1.519675 7.874213 5.800048 17 6 0 -2.201420 7.296694 8.061917 18 6 0 -0.888163 7.035730 7.764608 19 6 0 3.016116 4.736578 11.211095 20 6 0 0.111777 6.450670 8.664172 21 6 0 -0.089860 6.417337 10.052409 22 6 0 0.857271 5.852910 10.892009 23 6 0 2.034556 5.316122 10.349397 24 6 0 2.251897 5.351154 8.964621 25 6 0 1.295188 5.914888 8.134210 26 6 0 0.062797 9.644540 2.768809 27 6 0 1.203578 9.323559 2.033309 28 6 0 1.350467 9.800566 0.738695 29 6 0 0.394049 10.599757 0.128392 30 6 0 -0.749464 10.926332 0.851613 31 6 0 -0.894102 10.448238 2.145015 32 1 0 4.024319 11.735864 5.972689 33 1 0 0.793170 12.501536 3.462175 34 1 0 0.850102 7.942048 5.352279 35 1 0 -2.242517 8.956707 4.125366 36 1 0 -2.739553 7.104372 8.979583 37 1 0 -0.985701 6.851874 10.484628 38 1 0 0.697479 5.832463 11.965091 39 1 0 3.163888 4.934801 8.549113 40 1 0 1.454618 5.937157 7.061527 41 1 0 1.972560 8.706195 2.480945 42 1 0 0.543238 10.955750 -0.885260 43 1 0 -1.529961 11.547880 0.425557 44 1 0 -0.974887 11.057119 4.874043 45 1 0 -0.276513 10.078924 6.177705 46 1 0 -0.498338 6.482905 3.651041 47 1 0 -2.273699 6.494708 3.601348 48 1 0 -1.346467 7.412726 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622002 4.241500 4.796026 0.000000 5 N 5.414211 3.858137 5.491425 2.827816 0.000000 6 N 5.917860 5.159319 6.045430 3.047661 1.349146 7 N 7.604111 5.268652 5.338166 4.416475 2.190414 8 N 2.553794 5.229294 7.394498 2.727035 4.351477 9 N 9.344855 12.619541 13.023652 8.918790 10.073958 10 C 7.198364 5.800440 5.913262 3.990466 2.080810 11 C 6.559033 3.966104 5.036995 3.753254 1.344743 12 C 4.052479 3.005779 5.794376 2.422953 1.442423 13 C 4.016682 2.878502 4.879945 1.405037 2.474874 14 C 2.853981 2.985703 5.900304 2.441653 3.831604 15 C 3.744799 3.802999 5.648877 2.946810 5.025137 16 C 1.735294 4.200158 7.172787 2.922469 4.250475 17 C 1.714943 6.302270 9.520395 4.940309 5.874666 18 C 2.541743 6.310374 8.754564 4.026056 5.293255 19 C 8.184123 11.505254 12.134606 7.885955 9.077207 20 C 3.979970 7.583780 9.424364 4.683585 5.987942 21 C 4.700469 8.667725 10.763048 5.996173 6.959754 22 C 6.075079 9.888216 11.539894 6.874588 7.862194 23 C 6.759611 10.151804 11.112343 6.676526 7.915685 24 C 6.290315 9.249857 9.821359 5.529433 7.076551 25 C 4.973016 7.936090 8.907133 4.400254 6.065376 26 C 5.254805 2.375981 3.627868 2.357663 2.958250 27 C 6.423556 3.626439 2.351181 2.647261 3.572715 28 C 7.602489 4.082157 1.346369 4.033700 4.571851 29 C 7.848436 3.620342 2.355929 4.946538 5.045939 30 C 6.926558 2.346920 3.614125 4.796946 4.628608 31 C 5.593914 1.355657 4.073110 3.684526 3.622369 32 H 7.993121 6.874646 6.524534 4.708023 3.122810 33 H 6.729314 3.346002 4.853446 4.245935 2.133529 34 H 4.077172 4.769226 5.746980 0.978843 3.236505 35 H 2.858950 2.265099 6.244391 3.361204 4.105494 36 H 2.451056 7.214413 10.600128 6.001665 6.793052 37 H 4.426902 8.677661 11.295160 6.499885 7.202852 38 H 6.776670 10.749582 12.580459 7.893377 8.701772 39 H 7.115666 9.692832 9.658213 5.725021 7.416804 40 H 4.911203 7.321482 7.915034 3.567308 5.592889 41 H 6.561679 4.514852 2.593004 2.248531 3.694365 42 H 8.887255 4.508549 2.599745 5.991398 6.008622 43 H 7.368471 2.559789 4.514127 5.766986 5.365404 44 H 4.108803 2.313030 6.128044 3.364909 2.072403 45 H 3.472707 3.844640 6.735645 2.717755 2.046474 46 H 4.221842 4.646618 5.538230 2.604047 5.144138 47 H 3.518537 4.379327 6.626872 3.933250 5.938433 48 H 4.646055 3.475220 4.927545 3.337850 5.216130 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428475 6.389494 0.000000 9 N 9.081450 11.159192 7.616898 0.000000 10 C 1.321597 1.358164 5.708818 9.847099 0.000000 11 C 2.203400 1.322040 5.621456 11.238747 2.086609 12 C 2.430481 3.595003 3.343612 9.958942 3.466748 13 C 3.268466 4.342345 2.936242 9.932592 4.233662 14 C 4.599271 5.839085 2.466981 10.019226 5.691013 15 C 5.704420 6.833289 3.156347 10.327318 6.707204 16 C 4.710340 6.397637 1.304286 8.879957 5.967901 17 C 5.995921 8.001179 2.305011 7.760186 7.316389 18 C 5.206627 7.320425 1.376170 6.856125 6.510813 19 C 8.151961 10.289214 6.471223 1.163349 9.004516 20 C 5.574067 7.803833 2.454857 5.389471 6.796488 21 C 6.461060 8.718067 3.724410 4.831535 7.646981 22 C 7.173917 9.428360 4.867731 3.509040 8.249316 23 C 7.105550 9.309123 5.075066 2.592284 8.079718 24 C 6.307061 8.456136 4.238822 3.509309 7.275546 25 C 5.490936 7.664770 2.858260 4.832211 6.593692 26 C 3.957343 4.230393 4.394374 11.253223 4.541382 27 C 4.286134 4.257674 5.157091 11.402465 4.592528 28 C 5.350289 4.781257 6.512013 12.711434 5.402583 29 C 6.050931 5.254194 7.185997 13.809732 6.094697 30 C 5.823066 5.227691 6.663080 13.695348 6.055444 31 C 4.846163 4.735531 5.331355 12.482888 5.329183 32 H 2.100622 2.150663 6.334466 9.547255 1.081666 33 H 3.230931 2.150410 6.103751 12.181659 3.146733 34 H 3.242900 4.991457 1.871941 8.084205 4.357442 35 H 5.084448 6.085219 3.317764 10.924895 6.118984 36 H 6.859838 8.892858 3.349004 7.722094 8.169659 37 H 6.823199 9.041312 4.066002 5.637483 8.038960 38 H 7.994268 10.234689 5.828124 3.490079 9.040842 39 H 6.579672 8.605854 4.881070 3.490957 7.420412 40 H 5.109463 7.161635 2.511445 5.648274 6.179698 41 H 4.072365 4.328931 4.902366 10.586849 4.387629 42 H 6.988090 5.959745 8.262315 14.807612 6.902149 43 H 6.628173 5.917627 7.425743 14.614081 6.839539 44 H 3.262653 3.967574 4.052667 10.891577 4.125047 45 H 2.527282 4.201076 2.745477 9.134501 3.762563 46 H 5.591102 6.853010 2.959152 9.580237 6.575725 47 H 6.617682 7.836872 3.472867 10.541556 7.684961 48 H 6.029000 6.810047 4.157533 11.270979 6.880181 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324572 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811115 3.913763 2.553548 1.532997 0.000000 16 C 5.413821 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732636 4.781314 3.914690 4.691843 18 C 6.619394 4.331688 4.226575 3.661960 4.345279 19 C 10.280549 8.883287 8.850661 8.888981 9.228022 20 C 7.320881 5.299321 5.225562 4.916104 5.463687 21 C 8.295172 6.323296 6.462118 6.129655 6.763748 22 C 9.166415 7.399311 7.522810 7.323884 7.871965 23 C 9.169126 7.597752 7.555084 7.514611 7.902890 24 C 8.297690 6.772561 6.532889 6.569572 6.831102 25 C 7.331435 5.582431 5.284253 5.209782 5.523503 26 C 3.187096 2.502823 1.520208 2.534754 3.001396 27 C 3.557427 3.558757 2.529380 3.631769 3.688130 28 C 4.185382 4.691572 3.804258 4.784193 4.697688 29 C 4.494191 5.048797 4.347016 5.135725 5.138179 30 C 4.200662 4.366718 3.844401 4.425715 4.666264 31 C 3.552012 3.092121 2.557076 3.118730 3.625105 32 H 3.131238 4.454018 5.157553 6.595789 7.552561 33 H 1.080664 2.847615 3.526449 4.801395 5.821314 34 H 4.364491 2.663455 1.921355 2.472201 3.049022 35 H 4.863117 2.745080 2.170145 1.093045 2.158209 36 H 8.081059 5.685937 5.840137 4.953269 5.697657 37 H 8.534696 6.468549 6.753675 6.299221 7.052490 38 H 9.997852 8.253980 8.482730 8.257849 8.857756 39 H 8.554367 7.242192 6.880387 7.045086 7.164573 40 H 6.797934 5.117161 4.578730 4.582196 4.736007 41 H 3.863576 3.802578 2.722952 3.875164 3.838179 42 H 5.318202 6.093942 5.431337 6.189485 6.109516 43 H 4.864089 5.049446 4.694521 5.099553 5.379661 44 H 2.727923 1.090509 2.193504 2.811188 4.225848 45 H 3.309906 1.091116 2.181704 2.753179 4.188161 46 H 5.988318 4.210885 2.772384 2.166502 1.092398 47 H 6.772874 4.711517 3.507577 2.172282 1.092946 48 H 5.768978 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850543 6.217400 5.715612 10.202077 6.705111 27 C 4.868781 7.214313 6.515929 10.419090 7.308479 28 C 6.129098 8.515567 7.875230 11.751150 8.693063 29 C 6.577128 8.977055 8.523975 12.809310 9.494954 30 C 5.864782 8.201887 7.933822 12.641658 9.044853 31 C 4.514001 6.830157 6.574577 11.406430 7.713089 32 H 6.758551 7.926597 7.030982 8.800419 7.105304 33 H 5.676884 7.564099 7.156315 11.192936 8.008623 34 H 2.412662 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889206 7.110278 6.236288 9.646885 6.839752 42 H 7.644921 10.048573 9.603941 13.824436 10.567571 43 H 6.510076 8.765697 8.639044 13.542100 9.826069 44 H 3.359341 5.080131 4.953227 9.799775 6.063439 45 H 2.559068 3.872510 3.486174 8.044693 4.415599 46 H 2.756284 4.797768 4.168815 8.517949 5.050224 47 H 2.702938 4.532669 4.420990 9.432996 5.596841 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410858 1.386604 0.000000 26 C 7.967997 8.999668 8.949209 7.849421 6.649558 27 C 8.626997 9.520603 9.268624 8.057423 6.989164 28 C 10.013294 10.904908 10.627502 9.395516 8.354352 29 C 10.780210 11.772960 11.622264 10.444060 9.319505 30 C 10.267462 11.363572 11.376868 10.291340 9.073665 31 C 8.911893 10.034652 10.110763 9.076596 7.823982 32 H 7.864942 8.296930 8.020462 7.270327 6.782632 33 H 9.012681 9.970495 10.030206 9.139626 8.090974 34 H 5.029861 5.920571 5.767981 4.661200 3.470824 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174321 8.951598 8.567904 7.305641 6.341107 42 H 11.858778 12.839067 12.658868 11.460854 10.359853 43 H 11.003302 12.152291 12.248395 11.207921 9.956676 44 H 7.009018 8.164344 8.485005 7.726773 6.498037 45 H 5.334360 6.431899 6.740055 6.042481 4.861826 46 H 6.414723 7.393659 7.255681 6.089236 4.861911 47 H 6.811118 7.960441 8.092360 7.110094 5.798274 48 H 7.818086 8.910454 8.888923 7.764455 6.488294 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507462 5.412440 6.187855 6.973193 7.047678 33 H 3.029294 3.508508 3.875972 3.858778 3.417019 34 H 3.192592 3.612351 4.998961 5.878809 5.632101 35 H 2.761853 4.048068 5.009109 5.062301 4.101962 36 H 7.271818 8.289982 9.586969 10.019020 9.199551 37 H 8.272376 9.073421 10.446803 11.099639 10.461931 38 H 9.975288 10.539648 11.924941 12.764271 12.310587 39 H 8.075291 8.096895 9.379061 10.520090 10.510199 40 H 5.840315 6.067431 7.410465 8.422174 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739375 3.977525 4.907881 4.960279 4.030864 45 H 3.453171 4.465116 5.683958 6.108610 5.413783 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009212 4.748958 5.679618 6.002477 5.433565 48 H 2.665092 3.207616 3.966943 4.283547 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363955 0.000000 33 H 2.966113 4.162843 0.000000 34 H 4.428292 4.985339 4.936058 0.000000 35 H 2.822176 7.099968 4.713919 3.478381 0.000000 36 H 7.829332 8.731672 8.488304 5.171524 5.219350 37 H 9.082476 8.325338 9.186834 5.558747 6.815433 38 H 10.966877 9.045822 10.806724 6.942833 8.936765 39 H 9.374312 7.323439 9.420866 4.961541 8.060675 40 H 7.073784 6.435366 7.515579 2.703064 5.604242 41 H 3.371247 5.057755 4.093700 3.176223 4.531417 42 H 3.392061 7.730328 4.620834 6.934223 6.071489 43 H 2.137772 7.852136 3.940488 6.552809 4.572800 44 H 2.797294 5.163311 2.684350 3.641836 2.564982 45 H 4.096388 4.613528 3.793069 2.552808 3.055591 46 H 4.260118 7.310134 6.158537 2.615645 3.063795 47 H 4.433350 8.529831 6.745890 3.862471 2.517341 48 H 3.079645 7.765038 5.621504 3.717316 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302266 4.962778 2.477748 0.000000 41 H 8.185484 8.732054 9.991657 7.243296 5.377506 42 H 11.087153 12.184162 13.834861 11.494652 9.442897 43 H 9.714898 11.114568 13.068601 11.478554 9.188255 44 H 5.966047 7.011625 8.965312 8.253387 6.074669 45 H 4.771273 5.428296 7.243959 6.627363 4.575172 46 H 5.814003 6.860873 8.424755 6.308695 3.967782 47 H 5.432691 7.011852 8.900488 7.515387 5.117035 48 H 6.732078 8.111645 9.907445 8.018078 5.634634 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956890 4.509765 0.000000 45 H 4.539686 7.164236 6.067633 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758810 4.400522 47 H 4.916980 6.925726 6.014428 4.911442 4.844892 48 H 3.563072 5.188434 4.586212 4.420224 4.745644 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678300092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134237325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000195 -0.000003006 -0.000001857 2 9 -0.000000723 -0.000001457 -0.000001209 3 9 0.000002132 0.000002645 0.000001298 4 8 0.000000528 0.000001078 -0.000000162 5 7 -0.000002007 0.000000563 0.000000474 6 7 -0.000002147 0.000001476 0.000001585 7 7 -0.000002798 0.000001849 0.000001603 8 7 0.000000365 -0.000000829 -0.000000604 9 7 0.000000087 0.000001986 0.000001219 10 6 -0.000002750 0.000002355 0.000001991 11 6 -0.000002551 0.000001564 0.000001532 12 6 -0.000001346 -0.000000480 0.000000053 13 6 0.000000142 -0.000000107 -0.000000036 14 6 0.000000707 -0.000001423 -0.000000898 15 6 0.000002274 -0.000001077 -0.000001027 16 6 0.000000280 -0.000001799 -0.000001230 17 6 -0.000000407 -0.000002506 -0.000001632 18 6 0.000000024 -0.000001475 -0.000000786 19 6 0.000000218 0.000001345 0.000000903 20 6 0.000000034 -0.000000653 -0.000000380 21 6 -0.000000735 -0.000001024 -0.000000668 22 6 -0.000000555 -0.000000434 -0.000000154 23 6 -0.000000019 0.000000728 0.000000517 24 6 0.000000765 0.000001090 0.000000537 25 6 0.000000754 0.000000394 0.000000097 26 6 0.000000809 0.000000028 0.000000191 27 6 0.000001196 0.000001208 0.000000611 28 6 0.000001312 0.000001622 0.000000813 29 6 0.000001163 0.000000831 0.000000390 30 6 0.000000515 -0.000000233 -0.000000235 31 6 0.000000132 -0.000000415 -0.000000530 32 1 -0.000002997 0.000003035 0.000002454 33 1 -0.000002287 0.000000701 0.000000895 34 1 0.000000523 0.000000398 0.000000232 35 1 0.000000371 -0.000002077 -0.000001273 36 1 -0.000000640 -0.000003148 -0.000001859 37 1 -0.000001298 -0.000001866 -0.000000982 38 1 -0.000001221 -0.000000678 -0.000000209 39 1 0.000001375 0.000001916 0.000000996 40 1 0.000001305 0.000000713 0.000000208 41 1 0.000001489 0.000001797 0.000000985 42 1 0.000001356 0.000001135 0.000000531 43 1 0.000000144 -0.000000820 -0.000000538 44 1 -0.000001714 -0.000001075 -0.000000231 45 1 -0.000001658 -0.000000519 -0.000000020 46 1 0.000002727 -0.000000438 -0.000000767 47 1 0.000002723 -0.000001964 -0.000001741 48 1 0.000002600 -0.000000954 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001087 RMS 0.000000136 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= 5.64D-11 DEPred=-2.59D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.24550002D-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= 2.44355819D-03 Quartic linear search produced a step of -0.86614. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 0.00000 3.27923 R2 3.24077 -0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 -0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 -0.00000 0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 -0.00000 0.00000 -0.00000 2.72578 R10 2.49746 0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.46474 0.00000 -0.00000 0.00000 -0.00000 2.46474 R14 2.60058 0.00000 -0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 -0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 -0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 -0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 0.00000 2.70030 R33 2.65166 -0.00000 -0.00000 0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 -0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 -0.00000 0.00000 2.05117 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 0.00000 2.64971 R40 2.62030 0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 -0.00000 -0.00000 0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 -0.00000 0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 -0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 -0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 -0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A20 1.89780 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.518232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995446 7.984266 6.706271 2 9 0 -2.014374 10.796714 2.824224 3 9 0 2.463649 9.476468 0.054202 4 8 0 1.049213 8.394196 4.507279 5 7 0 1.083062 11.159964 5.095552 6 7 0 2.108630 10.875481 5.924694 7 7 0 2.701015 12.489857 4.454051 8 7 0 -0.529423 7.361499 6.476589 9 7 0 3.814983 4.264310 11.912642 10 6 0 3.051115 11.699827 5.501854 11 6 0 1.454230 12.114863 4.224499 12 6 0 -0.144470 10.404090 5.144581 13 6 0 -0.084100 9.167653 4.204800 14 6 0 -1.387651 8.321991 4.372571 15 6 0 -1.376602 7.099725 3.447357 16 6 0 -1.519671 7.874215 5.800059 17 6 0 -2.201418 7.296709 8.061931 18 6 0 -0.888164 7.035729 7.764619 19 6 0 3.016094 4.736527 11.211095 20 6 0 0.111771 6.450656 8.664180 21 6 0 -0.089858 6.417337 10.052419 22 6 0 0.857268 5.852898 10.892016 23 6 0 2.034539 5.316084 10.349400 24 6 0 2.251872 5.351102 8.964623 25 6 0 1.295168 5.914848 8.134214 26 6 0 0.062812 9.644536 2.768821 27 6 0 1.203600 9.323560 2.033330 28 6 0 1.350496 9.800568 0.738717 29 6 0 0.394079 10.599754 0.128406 30 6 0 -0.749440 10.926324 0.851619 31 6 0 -0.894085 10.448230 2.145021 32 1 0 4.024337 11.735941 5.972531 33 1 0 0.793045 12.501603 3.462199 34 1 0 0.850106 7.942039 5.352290 35 1 0 -2.242508 8.956704 4.125371 36 1 0 -2.739549 7.104396 8.979599 37 1 0 -0.985687 6.851895 10.484641 38 1 0 0.697483 5.832461 11.965100 39 1 0 3.163852 4.934729 8.549111 40 1 0 1.454591 5.937108 7.061530 41 1 0 1.972581 8.706200 2.480971 42 1 0 0.543274 10.955748 -0.885244 43 1 0 -1.529937 11.547869 0.425558 44 1 0 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6.302269 9.520395 4.940307 5.874687 18 C 2.541743 6.310377 8.754564 4.026056 5.293294 19 C 8.184123 11.505263 12.134599 7.885957 9.077280 20 C 3.979970 7.583785 9.424362 4.683586 5.987995 21 C 4.700470 8.667728 10.763040 5.996168 6.959797 22 C 6.075080 9.888221 11.539884 6.874585 7.862247 23 C 6.759611 10.151812 11.112337 6.676528 7.915754 24 C 6.290314 9.249867 9.821359 5.529442 7.076630 25 C 4.973015 7.936099 8.907136 4.400263 6.065450 26 C 5.254802 2.375982 3.627868 2.357662 2.958227 27 C 6.423556 3.626439 2.351181 2.647258 3.572690 28 C 7.602491 4.082157 1.346370 4.033697 4.571815 29 C 7.848437 3.620342 2.355929 4.946536 5.045897 30 C 6.926557 2.346919 3.614125 4.796944 4.628566 31 C 5.593910 1.355657 4.073110 3.684525 3.622335 32 H 7.993171 6.874592 6.524384 4.708034 3.122810 33 H 6.729264 3.345932 4.853535 4.246011 2.133530 34 H 4.077170 4.769228 5.746976 0.978843 3.236545 35 H 2.858950 2.265097 6.244396 3.361204 4.105487 36 H 2.451056 7.214412 10.600128 6.001663 6.793071 37 H 4.426904 8.677660 11.295148 6.499875 7.202879 38 H 6.776671 10.749585 12.580446 7.893370 8.701818 39 H 7.115665 9.692844 9.658217 5.725035 7.416893 40 H 4.911201 7.321492 7.915043 3.567325 5.592971 41 H 6.561679 4.514852 2.593004 2.248528 3.694352 42 H 8.887257 4.508549 2.599745 5.991396 6.008577 43 H 7.368469 2.559788 4.514127 5.766984 5.365359 44 H 4.108753 2.313044 6.128063 3.364910 2.072401 45 H 3.472720 3.844667 6.735628 2.717742 2.046476 46 H 4.221852 4.646615 5.538240 2.604042 5.144148 47 H 3.518552 4.379324 6.626885 3.933246 5.938437 48 H 4.646063 3.475215 4.927558 3.337846 5.216123 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428541 6.389557 0.000000 9 N 9.081561 11.159352 7.616897 0.000000 10 C 1.321597 1.358164 5.708892 9.847264 0.000000 11 C 2.203400 1.322040 5.621500 11.238856 2.086609 12 C 2.430482 3.595003 3.343620 9.958957 3.466749 13 C 3.268451 4.342353 2.936244 9.932596 4.233655 14 C 4.599280 5.839087 2.466980 10.019224 5.691019 15 C 5.704416 6.833294 3.156340 10.327303 6.707203 16 C 4.710382 6.397662 1.304286 8.879956 5.967941 17 C 5.995990 8.001214 2.305011 7.760187 7.316457 18 C 5.206707 7.320491 1.376170 6.856125 6.510901 19 C 8.152072 10.289366 6.471223 1.163349 9.004676 20 C 5.574164 7.803930 2.454856 5.389471 6.796605 21 C 6.461154 8.718153 3.724409 4.831536 7.647094 22 C 7.174018 9.428469 4.867730 3.509041 8.249448 23 C 7.105661 9.309262 5.075066 2.592284 8.079870 24 C 6.307174 8.456288 4.238822 3.509309 7.275703 25 C 5.491045 7.664903 2.858260 4.832211 6.593834 26 C 3.957287 4.230362 4.394376 11.253225 4.541326 27 C 4.286053 4.257649 5.157092 11.402462 4.592452 28 C 5.350193 4.781201 6.512014 12.711430 5.402478 29 C 6.050840 5.254108 7.185998 13.809731 6.094584 30 C 5.822992 5.227599 6.663082 13.695350 6.055346 31 C 4.846108 4.735463 5.331356 12.482893 5.329112 32 H 2.100622 2.150663 6.334551 9.547461 1.081666 33 H 3.230931 2.150410 6.103780 12.181752 3.146732 34 H 3.242933 4.991528 1.871943 8.084207 4.357498 35 H 5.084453 6.085197 3.317765 10.924896 6.118977 36 H 6.859910 8.892892 3.349004 7.722093 8.169731 37 H 6.823281 9.041372 4.066000 5.637483 8.039054 38 H 7.994366 10.234790 5.828123 3.490079 9.040968 39 H 6.579787 8.606027 4.881070 3.490956 7.420582 40 H 5.109568 7.161776 2.511445 5.648274 6.179839 41 H 4.072286 4.328940 4.902367 10.586843 4.387571 42 H 6.987992 5.959648 8.262317 14.807610 6.902025 43 H 6.628104 5.917521 7.425745 14.614085 6.839438 44 H 3.262660 3.967565 4.052649 10.891576 4.125048 45 H 2.527297 4.201078 2.745488 9.134499 3.762572 46 H 5.591099 6.853035 2.959143 9.580217 6.575735 47 H 6.617688 7.836876 3.472857 10.541536 7.684967 48 H 6.028978 6.810035 4.157527 11.270964 6.880158 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324589 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811124 3.913763 2.553547 1.532996 0.000000 16 C 5.413832 2.953150 2.505733 1.501883 2.481029 17 C 7.162699 4.732630 4.781311 3.914690 4.691846 18 C 6.619431 4.331690 4.226575 3.661959 4.345275 19 C 10.280651 8.883301 8.850664 8.888978 9.228007 20 C 7.320943 5.299328 5.225564 4.916103 5.463679 21 C 8.295220 6.323295 6.462115 6.129653 6.763742 22 C 9.166481 7.399314 7.522808 7.323882 7.871957 23 C 9.169219 7.597765 7.555087 7.514609 7.902876 24 C 8.297799 6.772582 6.532897 6.569570 6.831085 25 C 7.331532 5.582450 5.284261 5.209780 5.523487 26 C 3.187092 2.502822 1.520208 2.534755 3.001397 27 C 3.557444 3.558752 2.529379 3.631773 3.688137 28 C 4.185379 4.691567 3.804258 4.784197 4.697696 29 C 4.494157 5.048794 4.347016 5.135728 5.138185 30 C 4.200608 4.366719 3.844401 4.425716 4.666266 31 C 3.551968 3.092124 2.557076 3.118730 3.625104 32 H 3.131238 4.454018 5.157541 6.595797 7.552558 33 H 1.080664 2.847613 3.526479 4.801392 5.821328 34 H 4.364556 2.663460 1.921355 2.472199 3.049014 35 H 4.863093 2.745082 2.170146 1.093045 2.158209 36 H 8.081061 5.685929 5.840133 4.953269 5.697662 37 H 8.534719 6.468538 6.753666 6.299219 7.052489 38 H 9.997907 8.253978 8.482726 8.257847 8.857750 39 H 8.554497 7.242219 6.880399 7.045085 7.164553 40 H 6.798044 5.117188 4.578744 4.582195 4.735987 41 H 3.863621 3.802571 2.722951 3.875168 3.838188 42 H 5.318163 6.093940 5.431337 6.189488 6.109522 43 H 4.864019 5.049448 4.694522 5.099553 5.379662 44 H 2.727909 1.090509 2.193502 2.811169 4.225833 45 H 3.309901 1.091116 2.181705 2.753197 4.188173 46 H 5.988347 4.210883 2.772382 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148580 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715612 10.202079 6.705111 27 C 4.868783 7.214312 6.515928 10.419087 7.308477 28 C 6.129101 8.515566 7.875229 11.751146 8.693061 29 C 6.577130 8.977056 8.523976 12.809309 9.494954 30 C 5.864783 8.201886 7.933823 12.641660 9.044855 31 C 4.514001 6.830156 6.574578 11.406434 7.713091 32 H 6.758602 7.926688 7.031091 8.800619 7.105447 33 H 5.676879 7.564077 7.156330 11.193022 8.008664 34 H 2.412662 4.131634 3.108425 7.020855 3.706477 35 H 2.121050 4.272444 4.332265 9.781118 5.694180 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746886 2.727971 4.584405 2.163211 38 H 6.862381 5.077635 4.648244 2.673116 3.409002 39 H 6.175213 5.882382 4.631249 2.673439 3.409762 40 H 3.766952 4.026874 2.681381 4.593319 2.152995 41 H 4.889209 7.110277 6.236287 9.646879 6.839749 42 H 7.644924 10.048574 9.603942 13.824434 10.567571 43 H 6.510076 8.765697 8.639045 13.542104 9.826071 44 H 3.359311 5.080090 4.953201 9.799772 6.063422 45 H 2.559085 3.872518 3.486181 8.044691 4.415602 46 H 2.756284 4.797772 4.168810 8.517931 5.050214 47 H 2.702938 4.532675 4.420986 9.432977 5.596830 48 H 3.435155 5.726844 5.396889 10.189270 6.502787 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949211 7.849427 6.649564 27 C 8.626990 9.520597 9.268622 8.057426 6.989169 28 C 10.013287 10.904901 10.627499 9.395518 8.354355 29 C 10.780206 11.772956 11.622263 10.444064 9.319510 30 C 10.267460 11.363571 11.376870 10.291346 9.073670 31 C 8.911892 10.034652 10.110766 9.076603 7.823989 32 H 7.865089 8.297099 8.020651 7.270516 6.782798 33 H 9.012703 9.970536 10.030281 9.139721 8.091056 34 H 5.029857 5.920568 5.767983 4.661207 3.470833 35 H 6.797954 8.064100 8.383662 7.524505 6.151329 36 H 2.940044 4.261535 5.278857 5.290420 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951588 8.567899 7.305643 6.341110 42 H 11.858773 12.839063 12.658867 11.460857 10.359857 43 H 11.003301 12.152291 12.248399 11.207927 9.956681 44 H 7.008992 8.164325 8.484998 7.726776 6.498036 45 H 5.334355 6.431894 6.740054 6.042487 4.861836 46 H 6.414716 7.393648 7.255664 6.089215 4.861892 47 H 6.811114 7.960432 8.092343 7.110070 5.798252 48 H 7.818081 8.910446 8.888910 7.764439 6.488280 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507396 5.412342 6.187722 6.973055 7.047565 33 H 3.029330 3.508586 3.876041 3.858805 3.417000 34 H 3.192591 3.612348 4.998958 5.878808 5.632100 35 H 2.761855 4.048071 5.009113 5.062305 4.101964 36 H 7.271816 8.289980 9.586968 10.019021 9.199551 37 H 8.272368 9.073410 10.446792 11.099631 10.461926 38 H 9.975282 10.539638 11.924931 12.764265 12.310584 39 H 8.075301 8.096902 9.379067 10.520096 10.510207 40 H 5.840326 6.067441 7.410474 8.422182 8.265169 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739389 3.977540 4.907901 4.960302 4.030887 45 H 3.453172 4.465104 5.683947 6.108608 5.413791 46 H 3.330037 3.685503 4.786102 5.491259 5.257747 47 H 4.009214 4.748965 5.679627 6.002485 5.433568 48 H 2.665094 3.207625 3.966954 4.283555 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363875 0.000000 33 H 2.966093 4.162843 0.000000 34 H 4.428292 4.985392 4.936125 0.000000 35 H 2.822176 7.099965 4.713882 3.478381 0.000000 36 H 7.829331 8.731771 8.488273 5.171522 5.219351 37 H 9.082471 8.325466 9.186827 5.558739 6.815433 38 H 10.966876 9.045988 10.806753 6.942828 8.936766 39 H 9.374322 7.323638 9.420986 4.961552 8.060675 40 H 7.073793 6.435524 7.515678 2.703081 5.604242 41 H 3.371247 5.057670 4.093800 3.176219 4.531421 42 H 3.392062 7.730173 4.620856 6.934221 6.071493 43 H 2.137771 7.852021 3.940436 6.552809 4.572801 44 H 2.797314 5.163315 2.684326 3.641831 2.564963 45 H 4.096400 4.613540 3.793058 2.552800 3.055620 46 H 4.260116 7.310139 6.158576 2.615634 3.063795 47 H 4.433350 8.529838 6.745892 3.862463 2.517342 48 H 3.079643 7.765008 5.621520 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732041 9.991644 7.243303 5.377518 42 H 11.087154 12.184154 13.834854 11.494658 9.442905 43 H 9.714898 11.114564 13.068600 11.478562 9.188262 44 H 5.966004 7.011587 8.965288 8.253399 6.074677 45 H 4.771279 5.428285 7.243950 6.627373 4.575187 46 H 5.814009 6.860870 8.424746 6.308670 3.967757 47 H 5.432699 7.011854 8.900482 7.515357 5.117006 48 H 6.732082 8.111643 9.907439 8.018059 5.634616 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465568 5.956914 4.509788 0.000000 45 H 4.539665 7.164235 6.067647 1.773169 0.000000 46 H 3.523852 6.455177 6.092779 4.758797 4.400525 47 H 4.916989 6.925735 6.014430 4.911424 4.844909 48 H 3.563083 5.188442 4.586212 4.420217 4.745655 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327079 0.0737505 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8671754350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8127691014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-1560.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2523 531. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1104 584. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000194 -0.000003037 -0.000001980 2 9 -0.000000659 -0.000001508 -0.000001037 3 9 0.000002001 0.000002667 0.000001363 4 8 0.000000691 0.000000887 0.000000252 5 7 -0.000001936 0.000000336 0.000000731 6 7 -0.000002501 0.000001768 0.000001372 7 7 -0.000002725 0.000002090 0.000001920 8 7 0.000000419 -0.000000841 -0.000000687 9 7 0.000000138 0.000001973 0.000001235 10 6 -0.000002564 0.000002254 0.000001979 11 6 -0.000002488 0.000001211 0.000001199 12 6 -0.000001416 -0.000000310 0.000000076 13 6 0.000000032 -0.000000086 -0.000000170 14 6 0.000000722 -0.000001360 -0.000000822 15 6 0.000002293 -0.000001244 -0.000001179 16 6 0.000000363 -0.000001630 -0.000001133 17 6 -0.000000306 -0.000002567 -0.000001473 18 6 -0.000000009 -0.000001420 -0.000000879 19 6 0.000000110 0.000001371 0.000000919 20 6 0.000000034 -0.000000673 -0.000000453 21 6 -0.000000686 -0.000001123 -0.000000483 22 6 -0.000000770 -0.000000306 -0.000000121 23 6 0.000000130 0.000000690 0.000000370 24 6 0.000000806 0.000001065 0.000000541 25 6 0.000000782 0.000000460 0.000000131 26 6 0.000000611 0.000000105 0.000000066 27 6 0.000001013 0.000001238 0.000000715 28 6 0.000001659 0.000001529 0.000000627 29 6 0.000001072 0.000000856 0.000000411 30 6 0.000000367 -0.000000204 -0.000000228 31 6 0.000000311 -0.000000479 -0.000000388 32 1 -0.000002993 0.000003043 0.000002474 33 1 -0.000002322 0.000000690 0.000000804 34 1 0.000000542 0.000000514 0.000000114 35 1 0.000000400 -0.000002031 -0.000001258 36 1 -0.000000716 -0.000003112 -0.000001885 37 1 -0.000001290 -0.000001873 -0.000000972 38 1 -0.000001222 -0.000000670 -0.000000207 39 1 0.000001374 0.000001914 0.000000968 40 1 0.000001323 0.000000674 0.000000207 41 1 0.000001491 0.000001822 0.000000926 42 1 0.000001376 0.000001145 0.000000476 43 1 0.000000176 -0.000000813 -0.000000567 44 1 -0.000001673 -0.000000945 -0.000000266 45 1 -0.000001762 -0.000000769 -0.000000137 46 1 0.000002685 -0.000000428 -0.000000758 47 1 0.000002723 -0.000001918 -0.000001718 48 1 0.000002588 -0.000000956 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000067 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= -4.59D-11 DEPred=-1.52D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.94473236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.758516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984242 6.706258 2 9 0 -2.014390 10.796721 2.824215 3 9 0 2.463630 9.476469 0.054189 4 8 0 1.049202 8.394201 4.507264 5 7 0 1.083067 11.159935 5.095580 6 7 0 2.108591 10.875447 5.924773 7 7 0 2.701078 12.489779 4.454123 8 7 0 -0.529425 7.361503 6.476577 9 7 0 3.815013 4.264371 11.912639 10 6 0 3.051115 11.699763 5.501958 11 6 0 1.454293 12.114809 4.224524 12 6 0 -0.144483 10.404089 5.144574 13 6 0 -0.084114 9.167656 4.204789 14 6 0 -1.387663 8.321990 4.372561 15 6 0 -1.376615 7.099727 3.447342 16 6 0 -1.519678 7.874208 5.800047 17 6 0 -2.201420 7.296694 8.061919 18 6 0 -0.888163 7.035728 7.764607 19 6 0 3.016119 4.736578 11.211090 20 6 0 0.111778 6.450668 8.664170 21 6 0 -0.089847 6.417358 10.052410 22 6 0 0.857285 5.852932 10.892008 23 6 0 2.034558 5.316121 10.349393 24 6 0 2.251887 5.351130 8.964615 25 6 0 1.295177 5.914864 8.134204 26 6 0 0.062797 9.644541 2.768812 27 6 0 1.203583 9.323563 2.033319 28 6 0 1.350479 9.800571 0.738705 29 6 0 0.394062 10.599760 0.128396 30 6 0 -0.749455 10.926332 0.851611 31 6 0 -0.894100 10.448237 2.145013 32 1 0 4.024317 11.735864 5.972676 33 1 0 0.793150 12.501547 3.462188 34 1 0 0.850098 7.942045 5.352278 35 1 0 -2.242521 8.956702 4.125366 36 1 0 -2.739550 7.104375 8.979587 37 1 0 -0.985678 6.851914 10.484630 38 1 0 0.697503 5.832503 11.965093 39 1 0 3.163869 4.934759 8.549104 40 1 0 1.454597 5.937117 7.061519 41 1 0 1.972563 8.706201 2.480958 42 1 0 0.543257 10.955754 -0.885254 43 1 0 -1.529952 11.547878 0.425550 44 1 0 -0.974894 11.057116 4.874048 45 1 0 -0.276515 10.078920 6.177708 46 1 0 -0.498338 6.482903 3.651039 47 1 0 -2.273700 6.494704 3.601343 48 1 0 -1.346467 7.412725 2.400440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414208 3.858142 5.491415 2.827817 0.000000 6 N 5.917861 5.159325 6.045407 3.047659 1.349146 7 N 7.604108 5.268651 5.338149 4.416478 2.190414 8 N 2.553794 5.229301 7.394493 2.727035 4.351479 9 N 9.344855 12.619547 13.023634 8.918788 10.073957 10 C 7.198364 5.800442 5.913236 3.990465 2.080810 11 C 6.559028 3.966105 5.036993 3.753261 1.344743 12 C 4.052475 3.005790 5.794373 2.422952 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648882 2.946809 5.025138 16 C 1.735293 4.200166 7.172786 2.922468 4.250477 17 C 1.714943 6.302278 9.520391 4.940307 5.874661 18 C 2.541743 6.310382 8.754558 4.026054 5.293253 19 C 8.184122 11.505261 12.134589 7.885953 9.077206 20 C 3.979970 7.583787 9.424354 4.683583 5.987940 21 C 4.700469 8.667726 10.763030 5.996163 6.959735 22 C 6.075080 9.888217 11.539874 6.874579 7.862177 23 C 6.759610 10.151810 11.112327 6.676524 7.915683 24 C 6.290314 9.249869 9.821351 5.529440 7.076565 25 C 4.973015 7.936103 8.907129 4.400262 6.065393 26 C 5.254806 2.375982 3.627868 2.357661 2.958246 27 C 6.423555 3.626439 2.351181 2.647254 3.572706 28 C 7.602491 4.082157 1.346369 4.033694 4.571842 29 C 7.848441 3.620342 2.355929 4.946533 5.045933 30 C 6.926565 2.346919 3.614125 4.796943 4.628605 31 C 5.593918 1.355657 4.073110 3.684524 3.622368 32 H 7.993122 6.874647 6.524500 4.708020 3.122810 33 H 6.729306 3.346001 4.853458 4.245944 2.133529 34 H 4.077171 4.769231 5.746972 0.978843 3.236508 35 H 2.858949 2.265106 6.244398 3.361205 4.105495 36 H 2.451056 7.214421 10.600124 6.001663 6.793046 37 H 4.426903 8.677655 11.295137 6.499869 7.202820 38 H 6.776671 10.749580 12.580434 7.893364 8.701746 39 H 7.115665 9.692848 9.658211 5.725034 7.416830 40 H 4.911201 7.321500 7.915039 3.567328 5.592922 41 H 6.561675 4.514852 2.593004 2.248523 3.694355 42 H 8.887261 4.508549 2.599744 5.991393 6.008616 43 H 7.368479 2.559788 4.514126 5.766984 5.365403 44 H 4.108797 2.313044 6.128045 3.364908 2.072402 45 H 3.472704 3.844653 6.735639 2.717754 2.046474 46 H 4.221845 4.646619 5.538233 2.604047 5.144139 47 H 3.518543 4.379328 6.626879 3.933250 5.938434 48 H 4.646058 3.475217 4.927553 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428479 6.389498 0.000000 9 N 9.081450 11.159196 7.616898 0.000000 10 C 1.321597 1.358164 5.708822 9.847102 0.000000 11 C 2.203400 1.322040 5.621459 11.238749 2.086610 12 C 2.430481 3.595003 3.343612 9.958938 3.466748 13 C 3.268464 4.342346 2.936241 9.932590 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704419 6.833289 3.156346 10.327318 6.707202 16 C 4.710343 6.397639 1.304286 8.879957 5.967904 17 C 5.995921 8.001175 2.305011 7.760186 7.316388 18 C 5.206628 7.320425 1.376170 6.856125 6.510815 19 C 8.151962 10.289217 6.471223 1.163349 9.004519 20 C 5.574068 7.803834 2.454857 5.389471 6.796490 21 C 6.461043 8.718049 3.724408 4.831536 7.646964 22 C 7.173901 9.428344 4.867729 3.509041 8.249301 23 C 7.105551 9.309126 5.075066 2.592284 8.079721 24 C 6.307079 8.456159 4.238823 3.509310 7.275568 25 C 5.490957 7.664793 2.858262 4.832212 6.593716 26 C 3.957335 4.230387 4.394373 11.253219 4.541373 27 C 4.286117 4.257664 5.157087 11.402454 4.592511 28 C 5.350270 4.781243 6.512009 12.711421 5.402561 29 C 6.050917 5.254180 7.185996 13.809722 6.094678 30 C 5.823058 5.227680 6.663082 13.695344 6.055432 31 C 4.846158 4.735524 5.331357 12.482887 5.329176 32 H 2.100623 2.150663 6.334471 9.547260 1.081666 33 H 3.230931 2.150410 6.103753 12.181660 3.146733 34 H 3.242901 4.991462 1.871941 8.084203 4.357445 35 H 5.084450 6.085219 3.317764 10.924894 6.118985 36 H 6.859836 8.892853 3.349004 7.722092 8.169657 37 H 6.823168 9.041278 4.065998 5.637483 8.038928 38 H 7.994243 10.234662 5.828121 3.490079 9.040815 39 H 6.579703 8.605891 4.881072 3.490957 7.420450 40 H 5.109502 7.161677 2.511449 5.648274 6.179741 41 H 4.072345 4.328923 4.902359 10.586835 4.387610 42 H 6.988075 5.959729 8.262314 14.807601 6.902128 43 H 6.628168 5.917617 7.425747 14.614079 6.839529 44 H 3.262653 3.967572 4.052665 10.891572 4.125047 45 H 2.527284 4.201077 2.745477 9.134495 3.762564 46 H 5.591100 6.853011 2.959150 9.580236 6.575724 47 H 6.617682 7.836872 3.472867 10.541558 7.684961 48 H 6.028997 6.810045 4.157532 11.270978 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553549 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481029 17 C 7.162686 4.732630 4.781311 3.914690 4.691846 18 C 6.619392 4.331684 4.226573 3.661960 4.345280 19 C 10.280550 8.883283 8.850659 8.888980 9.228021 20 C 7.320881 5.299317 5.225560 4.916104 5.463688 21 C 8.295153 6.323279 6.462108 6.129652 6.763750 22 C 9.166399 7.399295 7.522801 7.323881 7.871967 23 C 9.169127 7.597748 7.555081 7.514610 7.902889 24 C 8.297709 6.772569 6.532895 6.569573 6.831099 25 C 7.331455 5.582441 5.284260 5.209784 5.523500 26 C 3.187097 2.502823 1.520208 2.534756 3.001398 27 C 3.557428 3.558754 2.529378 3.631771 3.688134 28 C 4.185380 4.691570 3.804257 4.784196 4.697692 29 C 4.494188 5.048797 4.347016 5.135729 5.138183 30 C 4.200659 4.366722 3.844402 4.425720 4.666267 31 C 3.552011 3.092126 2.557077 3.118734 3.625107 32 H 3.131239 4.454018 5.157550 6.595789 7.552559 33 H 1.080664 2.847615 3.526454 4.801398 5.821319 34 H 4.364498 2.663455 1.921355 2.472201 3.049021 35 H 4.863118 2.745082 2.170146 1.093045 2.158209 36 H 8.081051 5.685930 5.840134 4.953269 5.697662 37 H 8.534662 6.468520 6.753658 6.299215 7.052494 38 H 9.997825 8.253958 8.482717 8.257845 8.857760 39 H 8.554400 7.242208 6.880398 7.045089 7.164569 40 H 6.797972 5.117184 4.578747 4.582201 4.736001 41 H 3.863578 3.802572 2.722949 3.875164 3.838183 42 H 5.318198 6.093943 5.431337 6.189489 6.109520 43 H 4.864086 5.049452 4.694523 5.099558 5.379664 44 H 2.727920 1.090509 2.193503 2.811189 4.225848 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988324 4.210885 2.772385 2.166502 1.092398 47 H 6.772877 4.711519 3.507578 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148582 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217399 5.715611 10.202073 6.705108 27 C 4.868780 7.214310 6.515924 10.419080 7.308471 28 C 6.129099 8.515565 7.875225 11.751138 8.693056 29 C 6.577131 8.977057 8.523974 12.809301 9.494950 30 C 5.864786 8.201891 7.933823 12.641654 9.044853 31 C 4.514006 6.830160 6.574579 11.406430 7.713090 32 H 6.758555 7.926599 7.030985 8.800424 7.105308 33 H 5.676885 7.564091 7.156312 11.192937 8.008622 34 H 2.412662 4.131634 3.108424 7.020851 3.706474 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673440 3.409762 40 H 3.766955 4.026873 2.681381 4.593320 2.152995 41 H 4.889203 7.110272 6.236279 9.646871 6.839741 42 H 7.644924 10.048575 9.603940 13.824426 10.567567 43 H 6.510082 8.765704 8.639048 13.542099 9.826071 44 H 3.359340 5.080124 4.953222 9.799770 6.063434 45 H 2.559070 3.872504 3.486170 8.044688 4.415594 46 H 2.756283 4.797771 4.168816 8.517949 5.050224 47 H 2.702938 4.532675 4.420993 9.432998 5.596843 48 H 3.435155 5.726845 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410858 1.386604 0.000000 26 C 7.967987 8.999658 8.949205 7.849425 6.649563 27 C 8.626982 9.520588 9.268614 8.057421 6.989165 28 C 10.013279 10.904892 10.627492 9.395512 8.354351 29 C 10.780199 11.772948 11.622256 10.444060 9.319507 30 C 10.267455 11.363564 11.376865 10.291344 9.073670 31 C 8.911887 10.034646 10.110762 9.076602 7.823990 32 H 7.864927 8.296916 8.020467 7.270353 6.782658 33 H 9.012661 9.970478 10.030206 9.139643 8.090992 34 H 5.029852 5.920563 5.767979 4.661205 3.470832 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278857 5.290419 4.290528 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951578 8.567891 7.305637 6.341104 42 H 11.858766 12.839054 12.658860 11.460852 10.359854 43 H 11.003297 12.152286 12.248395 11.207926 9.956683 44 H 7.009000 8.164328 8.485000 7.726779 6.498045 45 H 5.334341 6.431882 6.740049 6.042488 4.861836 46 H 6.414726 7.393661 7.255680 6.089232 4.861907 47 H 6.811127 7.960448 8.092361 7.110090 5.798269 48 H 7.818087 8.910455 8.888922 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507451 5.412418 6.187828 6.973169 7.047663 33 H 3.029301 3.508519 3.875983 3.858786 3.417023 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761857 4.048072 5.009116 5.062310 4.101970 36 H 7.271817 8.289978 9.586967 10.019022 9.199556 37 H 8.272359 9.073400 10.446783 11.099622 10.461919 38 H 9.975273 10.539628 11.924920 12.764255 12.310576 39 H 8.075300 8.096899 9.379064 10.520094 10.510207 40 H 5.840329 6.067440 7.410472 8.422183 8.265173 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977526 4.907884 4.960285 4.030872 45 H 3.453172 4.465112 5.683955 6.108610 5.413788 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748962 5.679624 6.002483 5.433569 48 H 2.665095 3.207622 3.966950 4.283552 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363946 0.000000 33 H 2.966115 4.162843 0.000000 34 H 4.428293 4.985341 4.936066 0.000000 35 H 2.822183 7.099969 4.713919 3.478382 0.000000 36 H 7.829336 8.731672 8.488294 5.171522 5.219350 37 H 9.082464 8.325308 9.186800 5.558733 6.815426 38 H 10.966867 9.045796 10.806697 6.942822 8.936760 39 H 9.374323 7.323481 9.420897 4.961552 8.060678 40 H 7.073799 6.435411 7.515614 2.703084 5.604246 41 H 3.371247 5.057731 4.093712 3.176214 4.531420 42 H 3.392062 7.730301 4.620841 6.934219 6.071497 43 H 2.137772 7.852123 3.940489 6.552809 4.572809 44 H 2.797301 5.163312 2.684345 3.641835 2.564984 45 H 4.096394 4.613530 3.793067 2.552808 3.055596 46 H 4.260119 7.310131 6.158545 2.615643 3.063795 47 H 4.433353 8.529829 6.745894 3.862471 2.517341 48 H 3.079645 7.765032 5.621510 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732030 9.991633 7.243298 5.377514 42 H 11.087156 12.184146 13.834844 11.494655 9.442906 43 H 9.714905 11.114558 13.068593 11.478563 9.188267 44 H 5.966039 7.011595 8.965289 8.253401 6.074689 45 H 4.771266 5.428265 7.243935 6.627379 4.575195 46 H 5.814007 6.860878 8.424758 6.308688 3.967773 47 H 5.432699 7.011864 8.900498 7.515378 5.117022 48 H 6.732082 8.111647 9.907447 8.018074 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523293 0.000000 44 H 4.465555 5.956896 4.509775 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523847 6.455174 6.092780 4.758811 4.400523 47 H 4.916984 6.925732 6.014432 4.911443 4.844895 48 H 3.563078 5.188439 4.586213 4.420225 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327073 0.0737509 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679873480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135810650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000021 -0.000003 0.000001 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3072 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2252 853. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000255 -0.000003019 -0.000001764 2 9 -0.000000382 -0.000001638 -0.000000886 3 9 0.000002242 0.000002598 0.000001237 4 8 0.000000602 0.000000729 0.000000348 5 7 -0.000002009 0.000001147 0.000000879 6 7 -0.000001982 0.000001033 0.000001493 7 7 -0.000003105 0.000002279 0.000001798 8 7 0.000000463 -0.000000972 -0.000000640 9 7 0.000000128 0.000001948 0.000001253 10 6 -0.000002896 0.000002309 0.000001886 11 6 -0.000002194 0.000001026 0.000000998 12 6 -0.000001513 -0.000000375 -0.000000015 13 6 0.000000189 -0.000000322 -0.000000107 14 6 0.000000875 -0.000001325 -0.000001055 15 6 0.000002250 -0.000001026 -0.000001113 16 6 0.000000370 -0.000001597 -0.000001082 17 6 -0.000000402 -0.000002496 -0.000001663 18 6 0.000000008 -0.000001388 -0.000000759 19 6 0.000000046 0.000001462 0.000000763 20 6 0.000000021 -0.000000655 -0.000000467 21 6 -0.000000722 -0.000001027 -0.000000618 22 6 -0.000000534 -0.000000474 -0.000000145 23 6 0.000000066 0.000000672 0.000000529 24 6 0.000000781 0.000001105 0.000000631 25 6 0.000000756 0.000000403 0.000000097 26 6 0.000000415 0.000000223 -0.000000026 27 6 0.000001339 0.000001233 0.000000442 28 6 0.000001200 0.000001666 0.000000868 29 6 0.000001203 0.000000852 0.000000312 30 6 0.000000556 -0.000000242 -0.000000185 31 6 -0.000000055 -0.000000536 -0.000000441 32 1 -0.000003013 0.000003047 0.000002487 33 1 -0.000002210 0.000000685 0.000000979 34 1 0.000000533 0.000000418 0.000000222 35 1 0.000000345 -0.000001922 -0.000001374 36 1 -0.000000685 -0.000003164 -0.000001882 37 1 -0.000001302 -0.000001899 -0.000000970 38 1 -0.000001239 -0.000000687 -0.000000227 39 1 0.000001364 0.000001938 0.000000990 40 1 0.000001326 0.000000722 0.000000212 41 1 0.000001426 0.000001864 0.000000916 42 1 0.000001357 0.000001142 0.000000508 43 1 0.000000138 -0.000000818 -0.000000522 44 1 -0.000001917 -0.000001047 -0.000000298 45 1 -0.000001692 -0.000000542 -0.000000048 46 1 0.000002760 -0.000000437 -0.000000753 47 1 0.000002739 -0.000001935 -0.000001723 48 1 0.000002609 -0.000000959 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001348 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 0.000000059 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= -1.18D-11 DEPred=-2.76D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.95063431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 -0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 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-0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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-0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.082448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984257 6.706265 2 9 0 -2.014383 10.796717 2.824222 3 9 0 2.463639 9.476473 0.054194 4 8 0 1.049209 8.394196 4.507269 5 7 0 1.083065 11.159948 5.095566 6 7 0 2.108616 10.875460 5.924727 7 7 0 2.701043 12.489821 4.454084 8 7 0 -0.529423 7.361499 6.476583 9 7 0 3.814993 4.264338 11.912645 10 6 0 3.051117 11.699794 5.501898 11 6 0 1.454258 12.114838 4.224512 12 6 0 -0.144475 10.404087 5.144578 13 6 0 -0.084106 9.167653 4.204793 14 6 0 -1.387655 8.321989 4.372566 15 6 0 -1.376605 7.099724 3.447349 16 6 0 -1.519673 7.874211 5.800052 17 6 0 -2.201418 7.296705 8.061926 18 6 0 -0.888163 7.035730 7.764614 19 6 0 3.016104 4.736551 11.211096 20 6 0 0.111774 6.450663 8.664177 21 6 0 -0.089855 6.417345 10.052415 22 6 0 0.857273 5.852912 10.892014 23 6 0 2.034546 5.316101 10.349399 24 6 0 2.251879 5.351118 8.964622 25 6 0 1.295174 5.914859 8.134211 26 6 0 0.062805 9.644539 2.768816 27 6 0 1.203591 9.323563 2.033323 28 6 0 1.350486 9.800572 0.738710 29 6 0 0.394069 10.599760 0.128402 30 6 0 -0.749449 10.926330 0.851616 31 6 0 -0.894093 10.448234 2.145017 32 1 0 4.024331 11.735900 5.972591 33 1 0 0.793090 12.501579 3.462198 34 1 0 0.850104 7.942039 5.352281 35 1 0 -2.242513 8.956701 4.125367 36 1 0 -2.739549 7.104391 8.979594 37 1 0 -0.985687 6.851900 10.484636 38 1 0 0.697488 5.832477 11.965098 39 1 0 3.163861 4.934747 8.549112 40 1 0 1.454597 5.937117 7.061527 41 1 0 1.972572 8.706201 2.480962 42 1 0 0.543263 10.955756 -0.885248 43 1 0 -1.529946 11.547875 0.425557 44 1 0 -0.974897 11.057104 4.874063 45 1 0 -0.276489 10.078919 6.177715 46 1 0 -0.498329 6.482901 3.651049 47 1 0 -2.273690 6.494701 3.601351 48 1 0 -1.346456 7.412720 2.400447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241502 4.796020 0.000000 5 N 5.414208 3.858125 5.491403 2.827830 0.000000 6 N 5.917882 5.159307 6.045359 3.047655 1.349146 7 N 7.604107 5.268614 5.338132 4.416506 2.190414 8 N 2.553794 5.229299 7.394499 2.727039 4.351499 9 N 9.344855 12.619550 13.023646 8.918794 10.073998 10 C 7.198380 5.800413 5.913186 3.990476 2.080809 11 C 6.559016 3.966072 5.037001 3.753291 1.344743 12 C 4.052467 3.005789 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474875 14 C 2.853982 2.985705 5.900308 2.441652 3.831606 15 C 3.744807 3.802999 5.648886 2.946805 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250485 17 C 1.714943 6.302270 9.520394 4.940308 5.874672 18 C 2.541743 6.310378 8.754564 4.026058 5.293273 19 C 8.184123 11.505263 12.134601 7.885959 9.077246 20 C 3.979970 7.583785 9.424362 4.683587 5.987968 21 C 4.700469 8.667727 10.763040 5.996170 6.959769 22 C 6.075080 9.888220 11.539885 6.874586 7.862215 23 C 6.759610 10.151811 11.112339 6.676530 7.915721 24 C 6.290314 9.249868 9.821361 5.529443 7.076598 25 C 4.973015 7.936101 8.907137 4.400265 6.065420 26 C 5.254803 2.375982 3.627868 2.357661 2.958236 27 C 6.423555 3.626439 2.351181 2.647256 3.572698 28 C 7.602490 4.082157 1.346370 4.033695 4.571828 29 C 7.848437 3.620342 2.355929 4.946534 5.045914 30 C 6.926559 2.346919 3.614125 4.796943 4.628585 31 C 5.593912 1.355657 4.073110 3.684525 3.622351 32 H 7.993148 6.874617 6.524431 4.708026 3.122810 33 H 6.729278 3.345963 4.853504 4.245982 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236528 35 H 2.858949 2.265101 6.244396 3.361204 4.105491 36 H 2.451056 7.214412 10.600127 6.001664 6.793055 37 H 4.426903 8.677658 11.295147 6.499877 7.202853 38 H 6.776671 10.749583 12.580446 7.893372 8.701787 39 H 7.115665 9.692846 9.658220 5.725036 7.416861 40 H 4.911201 7.321495 7.915045 3.567327 5.592943 41 H 6.561678 4.514852 2.593004 2.248525 3.694354 42 H 8.887258 4.508549 2.599745 5.991394 6.008595 43 H 7.368471 2.559787 4.514127 5.766984 5.365380 44 H 4.108769 2.313046 6.128055 3.364909 2.072401 45 H 3.472710 3.844662 6.735633 2.717748 2.046475 46 H 4.221850 4.646619 5.538239 2.604042 5.144143 47 H 3.518551 4.379327 6.626882 3.933246 5.938435 48 H 4.646062 3.475218 4.927555 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428512 6.389530 0.000000 9 N 9.081510 11.159282 7.616898 0.000000 10 C 1.321597 1.358164 5.708860 9.847191 0.000000 11 C 2.203400 1.322039 5.621481 11.238808 2.086609 12 C 2.430482 3.595002 3.343615 9.958947 3.466748 13 C 3.268456 4.342349 2.936244 9.932595 4.233656 14 C 4.599275 5.839086 2.466981 10.019225 5.691016 15 C 5.704415 6.833291 3.156343 10.327310 6.707200 16 C 4.710363 6.397651 1.304286 8.879957 5.967923 17 C 5.995957 8.001193 2.305011 7.760186 7.316424 18 C 5.206669 7.320459 1.376170 6.856125 6.510861 19 C 8.152021 10.289299 6.471223 1.163349 9.004606 20 C 5.574118 7.803885 2.454857 5.389471 6.796552 21 C 6.461105 8.718107 3.724409 4.831536 7.647037 22 C 7.173966 9.428414 4.867730 3.509040 8.249383 23 C 7.105609 9.309201 5.075066 2.592284 8.079803 24 C 6.307127 8.456228 4.238822 3.509309 7.275639 25 C 5.491000 7.664851 2.858261 4.832211 6.593776 26 C 3.957308 4.230374 4.394376 11.253226 4.541346 27 C 4.286080 4.257656 5.157092 11.402464 4.592477 28 C 5.350226 4.781220 6.512014 12.711432 5.402513 29 C 6.050873 5.254140 7.185999 13.809732 6.094624 30 C 5.823021 5.227636 6.663083 13.695350 6.055384 31 C 4.846131 4.735491 5.331358 12.482893 5.329141 32 H 2.100622 2.150663 6.334514 9.547371 1.081666 33 H 3.230931 2.150409 6.103767 12.181711 3.146732 34 H 3.242916 4.991498 1.871945 8.084209 4.357472 35 H 5.084452 6.085207 3.317764 10.924895 6.118980 36 H 6.859874 8.892870 3.349004 7.722092 8.169695 37 H 6.823233 9.041332 4.066000 5.637483 8.039001 38 H 7.994313 10.234735 5.828123 3.490079 9.040903 39 H 6.579743 8.605963 4.881071 3.490956 7.420517 40 H 5.109530 7.161726 2.511446 5.648274 6.179787 41 H 4.072310 4.328932 4.902366 10.586846 4.387586 42 H 6.988028 5.959684 8.262318 14.807611 6.902069 43 H 6.628133 5.917564 7.425747 14.614085 6.839479 44 H 3.262658 3.967568 4.052655 10.891572 4.125047 45 H 2.527292 4.201077 2.745481 9.134495 3.762569 46 H 5.591095 6.853023 2.959146 9.580227 6.575726 47 H 6.617683 7.836873 3.472861 10.541546 7.684962 48 H 6.028983 6.810039 4.157530 11.270971 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553547 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162689 4.732626 4.781310 3.914690 4.691847 18 C 6.619411 4.331684 4.226574 3.661960 4.345278 19 C 10.280605 8.883291 8.850664 8.888980 9.228014 20 C 7.320913 5.299320 5.225563 4.916104 5.463684 21 C 8.295189 6.323287 6.462113 6.129653 6.763746 22 C 9.166444 7.399305 7.522807 7.323882 7.871962 23 C 9.169177 7.597756 7.555086 7.514610 7.902883 24 C 8.297756 6.772573 6.532897 6.569572 6.831093 25 C 7.331494 5.582442 5.284261 5.209782 5.523494 26 C 3.187095 2.502823 1.520208 2.534755 3.001398 27 C 3.557438 3.558753 2.529379 3.631772 3.688135 28 C 4.185381 4.691568 3.804257 4.784196 4.697695 29 C 4.494172 5.048796 4.347016 5.135729 5.138186 30 C 4.200632 4.366721 3.844401 4.425718 4.666269 31 C 3.551989 3.092126 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595792 7.552555 33 H 1.080664 2.847614 3.526469 4.801395 5.821326 34 H 4.364529 2.663457 1.921355 2.472200 3.049015 35 H 4.863104 2.745083 2.170145 1.093045 2.158209 36 H 8.081052 5.685925 5.840133 4.953269 5.697663 37 H 8.534694 6.468530 6.753665 6.299218 7.052492 38 H 9.997871 8.253969 8.482725 8.257847 8.857755 39 H 8.554450 7.242210 6.880399 7.045087 7.164561 40 H 6.798007 5.117182 4.578745 4.582197 4.735995 41 H 3.863602 3.802572 2.722950 3.875166 3.838185 42 H 5.318179 6.093942 5.431337 6.189489 6.109523 43 H 4.864050 5.049450 4.694523 5.099556 5.379665 44 H 2.727913 1.090509 2.193503 2.811178 4.225841 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988336 4.210883 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715612 10.202079 6.705111 27 C 4.868782 7.214312 6.515928 10.419089 7.308477 28 C 6.129100 8.515566 7.875229 11.751148 8.693062 29 C 6.577131 8.977056 8.523976 12.809310 9.494954 30 C 5.864785 8.201887 7.933823 12.641661 9.044855 31 C 4.514003 6.830156 6.574579 11.406434 7.713091 32 H 6.758580 7.926646 7.031042 8.800531 7.105383 33 H 5.676880 7.564078 7.156319 11.192983 8.008643 34 H 2.412663 4.131636 3.108428 7.020857 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824478 2.746885 2.727971 4.584405 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681381 4.593319 2.152995 41 H 4.889207 7.110276 6.236286 9.646882 6.839749 42 H 7.644924 10.048574 9.603942 13.824435 10.567571 43 H 6.510079 8.765698 8.639046 13.542104 9.826071 44 H 3.359322 5.080100 4.953207 9.799768 6.063424 45 H 2.559077 3.872507 3.486172 8.044687 4.415595 46 H 2.756284 4.797773 4.168814 8.517939 5.050219 47 H 2.702939 4.532677 4.420990 9.432987 5.596837 48 H 3.435156 5.726846 5.396892 10.189276 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999665 8.949211 7.849428 6.649565 27 C 8.626990 9.520597 9.268623 8.057428 6.989170 28 C 10.013287 10.904901 10.627501 9.395520 8.354357 29 C 10.780205 11.772956 11.622264 10.444066 9.319511 30 C 10.267459 11.363570 11.376870 10.291347 9.073672 31 C 8.911891 10.034651 10.110766 9.076604 7.823990 32 H 7.865019 8.297019 8.020568 7.270439 6.782730 33 H 9.012683 9.970509 10.030246 9.139684 8.091025 34 H 5.029859 5.920570 5.767985 4.661208 3.470834 35 H 6.797953 8.064099 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567901 7.305645 6.341111 42 H 11.858773 12.839062 12.658868 11.460859 10.359858 43 H 11.003300 12.152290 12.248399 11.207928 9.956683 44 H 7.008993 8.164324 8.484996 7.726774 6.498036 45 H 5.334347 6.431887 6.740049 6.042483 4.861831 46 H 6.414721 7.393654 7.255672 6.089223 4.861900 47 H 6.811120 7.960439 8.092352 7.110080 5.798261 48 H 7.818084 8.910451 8.888916 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507419 5.412373 6.187766 6.973103 7.047608 33 H 3.029320 3.508559 3.876018 3.858800 3.417013 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101966 36 H 7.271816 8.289980 9.586968 10.019021 9.199551 37 H 8.272366 9.073409 10.446791 11.099629 10.461924 38 H 9.975281 10.539638 11.924931 12.764264 12.310582 39 H 8.075302 8.096905 9.379070 10.520099 10.510209 40 H 5.840328 6.067443 7.410476 8.422185 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977534 4.907894 4.960295 4.030882 45 H 3.453172 4.465108 5.683951 6.108610 5.413790 46 H 3.330038 3.685502 4.786102 5.491261 5.257750 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363907 0.000000 33 H 2.966105 4.162843 0.000000 34 H 4.428292 4.985367 4.936098 0.000000 35 H 2.822179 7.099967 4.713899 3.478381 0.000000 36 H 7.829331 8.731725 8.488276 5.171524 5.219350 37 H 9.082469 8.325400 9.186814 5.558741 6.815431 38 H 10.966874 9.045907 10.806728 6.942830 8.936764 39 H 9.374324 7.323561 9.420944 4.961553 8.060677 40 H 7.073796 6.435465 7.515646 2.703082 5.604243 41 H 3.371247 5.057694 4.093763 3.176216 4.531419 42 H 3.392062 7.730228 4.620852 6.934220 6.071494 43 H 2.137771 7.852066 3.940462 6.552809 4.572804 44 H 2.797310 5.163314 2.684333 3.641833 2.564974 45 H 4.096398 4.613537 3.793061 2.552804 3.055610 46 H 4.260120 7.310131 6.158564 2.615635 3.063795 47 H 4.433352 8.529831 6.745894 3.862465 2.517341 48 H 3.079646 7.765015 5.621518 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304199 4.963918 4.307885 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732040 9.991645 7.243306 5.377519 42 H 11.087154 12.184153 13.834853 11.494661 9.442908 43 H 9.714898 11.114562 13.068598 11.478564 9.188265 44 H 5.966014 7.011589 8.965287 8.253396 6.074678 45 H 4.771269 5.428276 7.243942 6.627370 4.575184 46 H 5.814010 6.860874 8.424752 6.308680 3.967766 47 H 5.432702 7.011859 8.900489 7.515368 5.117015 48 H 6.732084 8.111645 9.907443 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465562 5.956907 4.509783 0.000000 45 H 4.539671 7.164236 6.067645 1.773169 0.000000 46 H 3.523850 6.455179 6.092782 4.758803 4.400522 47 H 4.916986 6.925735 6.014432 4.911433 4.844902 48 H 3.563078 5.188442 4.586215 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327079 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675439042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131375961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2191. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2960 2758. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000184 -0.000003019 -0.000001915 2 9 -0.000000580 -0.000001565 -0.000000918 3 9 0.000002053 0.000002638 0.000001327 4 8 0.000000709 0.000000765 0.000000370 5 7 -0.000002238 0.000000349 0.000000790 6 7 -0.000002344 0.000001679 0.000001290 7 7 -0.000002549 0.000001963 0.000002040 8 7 0.000000462 -0.000000817 -0.000000662 9 7 0.000000124 0.000001984 0.000001214 10 6 -0.000002588 0.000002476 0.000001825 11 6 -0.000002376 0.000001249 0.000001263 12 6 -0.000001389 -0.000000371 -0.000000014 13 6 0.000000052 -0.000000091 -0.000000114 14 6 0.000000718 -0.000001289 -0.000000942 15 6 0.000002289 -0.000001232 -0.000001161 16 6 0.000000337 -0.000001656 -0.000001116 17 6 -0.000000332 -0.000002565 -0.000001526 18 6 -0.000000021 -0.000001409 -0.000000929 19 6 0.000000163 0.000001340 0.000000957 20 6 0.000000023 -0.000000691 -0.000000441 21 6 -0.000000680 -0.000001097 -0.000000501 22 6 -0.000000790 -0.000000310 -0.000000113 23 6 0.000000093 0.000000707 0.000000366 24 6 0.000000799 0.000001088 0.000000477 25 6 0.000000785 0.000000422 0.000000139 26 6 0.000000542 0.000000161 0.000000087 27 6 0.000001127 0.000001260 0.000000652 28 6 0.000001559 0.000001583 0.000000666 29 6 0.000001094 0.000000850 0.000000382 30 6 0.000000428 -0.000000213 -0.000000261 31 6 0.000000249 -0.000000499 -0.000000357 32 1 -0.000003043 0.000003042 0.000002481 33 1 -0.000002385 0.000000715 0.000000762 34 1 0.000000553 0.000000475 0.000000199 35 1 0.000000344 -0.000001998 -0.000001293 36 1 -0.000000705 -0.000003132 -0.000001894 37 1 -0.000001286 -0.000001887 -0.000000962 38 1 -0.000001233 -0.000000684 -0.000000205 39 1 0.000001388 0.000001923 0.000000972 40 1 0.000001337 0.000000692 0.000000213 41 1 0.000001474 0.000001830 0.000000923 42 1 0.000001366 0.000001148 0.000000482 43 1 0.000000163 -0.000000811 -0.000000552 44 1 -0.000001787 -0.000000990 -0.000000328 45 1 -0.000001717 -0.000000696 -0.000000115 46 1 0.000002683 -0.000000427 -0.000000768 47 1 0.000002721 -0.000001927 -0.000001718 48 1 0.000002591 -0.000000959 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001347 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 0.000000044 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= -9.09D-13 DEPred=-1.08D-11 R= 8.40D-02 Trust test= 8.40D-02 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.25465857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.079652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984244 6.706259 2 9 0 -2.014388 10.796721 2.824218 3 9 0 2.463629 9.476468 0.054188 4 8 0 1.049203 8.394200 4.507265 5 7 0 1.083068 11.159937 5.095577 6 7 0 2.108597 10.875450 5.924765 7 7 0 2.701074 12.489784 4.454113 8 7 0 -0.529424 7.361503 6.476579 9 7 0 3.815009 4.264367 11.912641 10 6 0 3.051117 11.699767 5.501946 11 6 0 1.454289 12.114813 4.224520 12 6 0 -0.144481 10.404089 5.144575 13 6 0 -0.084112 9.167655 4.204789 14 6 0 -1.387661 8.321991 4.372562 15 6 0 -1.376614 7.099727 3.447344 16 6 0 -1.519677 7.874209 5.800048 17 6 0 -2.201420 7.296695 8.061920 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016116 4.736574 11.211092 20 6 0 0.111776 6.450667 8.664171 21 6 0 -0.089852 6.417350 10.052410 22 6 0 0.857279 5.852923 10.892009 23 6 0 2.034556 5.316118 10.349395 24 6 0 2.251888 5.351134 8.964618 25 6 0 1.295179 5.914869 8.134207 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203584 9.323563 2.033318 28 6 0 1.350479 9.800571 0.738705 29 6 0 0.394062 10.599760 0.128397 30 6 0 -0.749455 10.926332 0.851612 31 6 0 -0.894099 10.448237 2.145014 32 1 0 4.024321 11.735869 5.972659 33 1 0 0.793142 12.501551 3.462187 34 1 0 0.850100 7.942045 5.352279 35 1 0 -2.242519 8.956703 4.125367 36 1 0 -2.739551 7.104376 8.979587 37 1 0 -0.985686 6.851900 10.484631 38 1 0 0.697495 5.832488 11.965093 39 1 0 3.163872 4.934768 8.549107 40 1 0 1.454602 5.937127 7.061523 41 1 0 1.972564 8.706200 2.480958 42 1 0 0.543256 10.955754 -0.885253 43 1 0 -1.529951 11.547878 0.425552 44 1 0 -0.974893 11.057114 4.874051 45 1 0 -0.276509 10.078920 6.177709 46 1 0 -0.498337 6.482903 3.651040 47 1 0 -2.273699 6.494705 3.601346 48 1 0 -1.346467 7.412725 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414209 3.858138 5.491414 2.827819 0.000000 6 N 5.917866 5.159321 6.045401 3.047658 1.349146 7 N 7.604110 5.268644 5.338145 4.416482 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351482 9 N 9.344855 12.619546 13.023638 8.918789 10.073964 10 C 7.198368 5.800436 5.913228 3.990467 2.080810 11 C 6.559027 3.966098 5.036993 3.753265 1.344743 12 C 4.052475 3.005789 5.794373 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648882 2.946809 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250479 17 C 1.714943 6.302276 9.520392 4.940308 5.874665 18 C 2.541743 6.310381 8.754560 4.026055 5.293258 19 C 8.184123 11.505260 12.134593 7.885954 9.077213 20 C 3.979970 7.583786 9.424357 4.683584 5.987946 21 C 4.700469 8.667727 10.763035 5.996167 6.959746 22 C 6.075080 9.888219 11.539879 6.874582 7.862188 23 C 6.759610 10.151809 11.112331 6.676525 7.915690 24 C 6.290314 9.249867 9.821353 5.529438 7.076567 25 C 4.973015 7.936100 8.907130 4.400260 6.065393 26 C 5.254805 2.375982 3.627868 2.357661 2.958245 27 C 6.423556 3.626439 2.351181 2.647255 3.572706 28 C 7.602491 4.082157 1.346369 4.033695 4.571840 29 C 7.848440 3.620342 2.355929 4.946533 5.045930 30 C 6.926563 2.346919 3.614125 4.796943 4.628602 31 C 5.593917 1.355657 4.073110 3.684525 3.622365 32 H 7.993128 6.874641 6.524489 4.708021 3.122810 33 H 6.729303 3.345993 4.853464 4.245949 2.133529 34 H 4.077171 4.769230 5.746973 0.978843 3.236511 35 H 2.858949 2.265104 6.244397 3.361204 4.105494 36 H 2.451056 7.214419 10.600125 6.001664 6.793050 37 H 4.426903 8.677659 11.295144 6.499874 7.202834 38 H 6.776671 10.749582 12.580441 7.893368 8.701760 39 H 7.115665 9.692844 9.658210 5.725031 7.416828 40 H 4.911202 7.321495 7.915037 3.567322 5.592917 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887260 4.508549 2.599744 5.991394 6.008612 43 H 7.368477 2.559788 4.514127 5.766984 5.365399 44 H 4.108793 2.313043 6.128047 3.364909 2.072402 45 H 3.472707 3.844654 6.735638 2.717753 2.046474 46 H 4.221845 4.646619 5.538233 2.604046 5.144140 47 H 3.518543 4.379328 6.626879 3.933249 5.938435 48 H 4.646058 3.475217 4.927553 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389503 0.000000 9 N 9.081460 11.159210 7.616898 0.000000 10 C 1.321597 1.358164 5.708829 9.847118 0.000000 11 C 2.203400 1.322040 5.621463 11.238759 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268463 4.342346 2.936242 9.932591 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704419 6.833289 3.156346 10.327317 6.707202 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995929 8.001181 2.305011 7.760186 7.316397 18 C 5.206636 7.320433 1.376170 6.856125 6.510825 19 C 8.151972 10.289231 6.471223 1.163349 9.004534 20 C 5.574078 7.803844 2.454857 5.389471 6.796503 21 C 6.461060 8.718065 3.724409 4.831536 7.646983 22 C 7.173918 9.428362 4.867729 3.509041 8.249321 23 C 7.105561 9.309139 5.075066 2.592284 8.079736 24 C 6.307083 8.456166 4.238823 3.509310 7.275576 25 C 5.490960 7.664798 2.858261 4.832212 6.593721 26 C 3.957331 4.230384 4.394374 11.253220 4.541368 27 C 4.286112 4.257662 5.157088 11.402457 4.592505 28 C 5.350264 4.781238 6.512011 12.711424 5.402553 29 C 6.050911 5.254172 7.185996 13.809725 6.094669 30 C 5.823052 5.227672 6.663082 13.695345 6.055424 31 C 4.846154 4.735517 5.331357 12.482888 5.329170 32 H 2.100622 2.150663 6.334478 9.547279 1.081666 33 H 3.230931 2.150410 6.103755 12.181669 3.146733 34 H 3.242904 4.991467 1.871942 8.084204 4.357449 35 H 5.084451 6.085216 3.317764 10.924894 6.118984 36 H 6.859845 8.892859 3.349004 7.722093 8.169666 37 H 6.823190 9.041298 4.065999 5.637483 8.038952 38 H 7.994263 10.234683 5.828122 3.490079 9.040839 39 H 6.579702 8.605894 4.881071 3.490957 7.420453 40 H 5.109497 7.161675 2.511447 5.648274 6.179738 41 H 4.072341 4.328923 4.902361 10.586838 4.387606 42 H 6.988068 5.959720 8.262315 14.807604 6.902118 43 H 6.628162 5.917607 7.425746 14.614080 6.839520 44 H 3.262654 3.967572 4.052663 10.891571 4.125047 45 H 2.527286 4.201077 2.745477 9.134495 3.762566 46 H 5.591100 6.853012 2.959150 9.580235 6.575724 47 H 6.617683 7.836872 3.472866 10.541556 7.684961 48 H 6.028996 6.810043 4.157532 11.270977 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553549 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481029 17 C 7.162688 4.732631 4.781311 3.914690 4.691846 18 C 6.619397 4.331685 4.226574 3.661960 4.345280 19 C 10.280559 8.883284 8.850660 8.888980 9.228021 20 C 7.320887 5.299318 5.225561 4.916104 5.463687 21 C 8.295165 6.323284 6.462111 6.129653 6.763749 22 C 9.166411 7.399300 7.522804 7.323882 7.871966 23 C 9.169136 7.597750 7.555082 7.514610 7.902889 24 C 8.297713 6.772567 6.532893 6.569573 6.831099 25 C 7.331457 5.582438 5.284258 5.209783 5.523500 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557428 3.558754 2.529378 3.631771 3.688134 28 C 4.185379 4.691570 3.804257 4.784196 4.697692 29 C 4.494185 5.048797 4.347016 5.135728 5.138183 30 C 4.200653 4.366722 3.844402 4.425719 4.666267 31 C 3.552006 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364502 2.663455 1.921355 2.472201 3.049021 35 H 4.863115 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840134 4.953269 5.697661 37 H 8.534677 6.468529 6.753663 6.299217 7.052493 38 H 9.997840 8.253964 8.482721 8.257847 8.857758 39 H 8.554400 7.242203 6.880395 7.045088 7.164569 40 H 6.797969 5.117177 4.578742 4.582199 4.736002 41 H 3.863581 3.802573 2.722950 3.875164 3.838183 42 H 5.318194 6.093943 5.431337 6.189489 6.109520 43 H 4.864079 5.049451 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193503 2.811187 4.225847 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217399 5.715611 10.202074 6.705109 27 C 4.868781 7.214311 6.515925 10.419082 7.308473 28 C 6.129099 8.515565 7.875227 11.751141 8.693058 29 C 6.577131 8.977057 8.523975 12.809304 9.494951 30 C 5.864786 8.201890 7.933823 12.641656 9.044854 31 C 4.514005 6.830160 6.574579 11.406430 7.713090 32 H 6.758560 7.926609 7.030997 8.800443 7.105322 33 H 5.676884 7.564090 7.156314 11.192945 8.008626 34 H 2.412662 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584405 2.163212 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766954 4.026875 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646874 6.839744 42 H 7.644924 10.048575 9.603940 13.824428 10.567568 43 H 6.510081 8.765702 8.639047 13.542100 9.826071 44 H 3.359337 5.080121 4.953220 9.799769 6.063433 45 H 2.559071 3.872507 3.486171 8.044687 4.415595 46 H 2.756284 4.797771 4.168816 8.517948 5.050224 47 H 2.702938 4.532674 4.420992 9.432996 5.596842 48 H 3.435156 5.726844 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949207 7.849424 6.649562 27 C 8.626986 9.520592 9.268617 8.057421 6.989164 28 C 10.013283 10.904896 10.627494 9.395513 8.354351 29 C 10.780203 11.772951 11.622258 10.444060 9.319507 30 C 10.267457 11.363567 11.376866 10.291343 9.073669 31 C 8.911890 10.034648 10.110763 9.076601 7.823988 32 H 7.864950 8.296940 8.020485 7.270363 6.782665 33 H 9.012670 9.970488 10.030213 9.139646 8.090994 34 H 5.029855 5.920566 5.767980 4.661204 3.470830 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174307 8.951583 8.567894 7.305637 6.341104 42 H 11.858770 12.839058 12.658862 11.460853 10.359853 43 H 11.003300 12.152288 12.248395 11.207925 9.956681 44 H 7.009002 8.164330 8.484999 7.726775 6.498040 45 H 5.334346 6.431886 6.740049 6.042484 4.861832 46 H 6.414725 7.393660 7.255680 6.089232 4.861908 47 H 6.811124 7.960445 8.092360 7.110090 5.798269 48 H 7.818087 8.910455 8.888922 7.764452 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412411 6.187818 6.973158 7.047654 33 H 3.029303 3.508524 3.875987 3.858786 3.417020 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586968 10.019022 9.199555 37 H 8.272365 9.073406 10.446789 11.099628 10.461924 38 H 9.975278 10.539634 11.924926 12.764260 12.310580 39 H 8.075297 8.096897 9.379062 10.520092 10.510204 40 H 5.840325 6.067437 7.410470 8.422180 8.265169 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960287 4.030874 45 H 3.453172 4.465111 5.683954 6.108610 5.413788 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748962 5.679624 6.002482 5.433569 48 H 2.665094 3.207622 3.966950 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428293 4.985345 4.936070 0.000000 35 H 2.822182 7.099968 4.713915 3.478381 0.000000 36 H 7.829335 8.731684 8.488293 5.171523 5.219350 37 H 9.082469 8.325335 9.186811 5.558738 6.815428 38 H 10.966871 9.045825 10.806709 6.942826 8.936762 39 H 9.374320 7.323485 9.420898 4.961549 8.060677 40 H 7.073794 6.435409 7.515611 2.703078 5.604245 41 H 3.371247 5.057725 4.093719 3.176215 4.531419 42 H 3.392061 7.730289 4.620841 6.934219 6.071496 43 H 2.137772 7.852113 3.940483 6.552809 4.572807 44 H 2.797303 5.163312 2.684344 3.641835 2.564982 45 H 4.096394 4.613531 3.793066 2.552807 3.055598 46 H 4.260119 7.310130 6.158547 2.615643 3.063795 47 H 4.433353 8.529830 6.745893 3.862470 2.517341 48 H 3.079645 7.765030 5.621510 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732036 9.991639 7.243297 5.377511 42 H 11.087155 12.184151 13.834849 11.494653 9.442903 43 H 9.714903 11.114562 13.068596 11.478560 9.188264 44 H 5.966036 7.011601 8.965293 8.253395 6.074681 45 H 4.771269 5.428274 7.243941 6.627371 4.575186 46 H 5.814007 6.860877 8.424757 6.308689 3.967774 47 H 5.432697 7.011860 8.900494 7.515379 5.117025 48 H 6.732081 8.111646 9.907446 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956898 4.509776 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523847 6.455174 6.092780 4.758809 4.400523 47 H 4.916984 6.925732 6.014431 4.911441 4.844896 48 H 3.563078 5.188439 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678858651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134795768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000008 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000226 -0.000003018 -0.000001837 2 9 -0.000000460 -0.000001605 -0.000000936 3 9 0.000002168 0.000002628 0.000001271 4 8 0.000000579 0.000000760 0.000000298 5 7 -0.000002009 0.000000919 0.000000861 6 7 -0.000002100 0.000001186 0.000001382 7 7 -0.000002949 0.000002175 0.000001929 8 7 0.000000426 -0.000000967 -0.000000611 9 7 0.000000077 0.000001983 0.000001201 10 6 -0.000002803 0.000002346 0.000001893 11 6 -0.000002360 0.000001115 0.000001013 12 6 -0.000001472 -0.000000367 0.000000029 13 6 0.000000214 -0.000000191 -0.000000132 14 6 0.000000787 -0.000001327 -0.000000980 15 6 0.000002298 -0.000001061 -0.000001114 16 6 0.000000351 -0.000001601 -0.000001107 17 6 -0.000000369 -0.000002532 -0.000001614 18 6 0.000000029 -0.000001378 -0.000000811 19 6 0.000000316 0.000001292 0.000001022 20 6 0.000000031 -0.000000659 -0.000000419 21 6 -0.000000722 -0.000001016 -0.000000674 22 6 -0.000000718 -0.000000379 -0.000000086 23 6 -0.000000030 0.000000737 0.000000416 24 6 0.000000809 0.000001106 0.000000429 25 6 0.000000700 0.000000419 0.000000109 26 6 0.000000479 0.000000186 0.000000000 27 6 0.000001242 0.000001248 0.000000525 28 6 0.000001361 0.000001598 0.000000809 29 6 0.000001153 0.000000867 0.000000334 30 6 0.000000497 -0.000000224 -0.000000207 31 6 0.000000064 -0.000000539 -0.000000396 32 1 -0.000003003 0.000003035 0.000002491 33 1 -0.000002272 0.000000696 0.000000908 34 1 0.000000543 0.000000410 0.000000221 35 1 0.000000361 -0.000001968 -0.000001353 36 1 -0.000000680 -0.000003155 -0.000001873 37 1 -0.000001291 -0.000001896 -0.000000970 38 1 -0.000001217 -0.000000698 -0.000000191 39 1 0.000001395 0.000001914 0.000001001 40 1 0.000001329 0.000000711 0.000000220 41 1 0.000001440 0.000001852 0.000000918 42 1 0.000001363 0.000001145 0.000000493 43 1 0.000000145 -0.000000815 -0.000000537 44 1 -0.000001850 -0.000001044 -0.000000313 45 1 -0.000001694 -0.000000570 -0.000000054 46 1 0.000002736 -0.000000436 -0.000000756 47 1 0.000002732 -0.000001930 -0.000001720 48 1 0.000002603 -0.000000955 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000037 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.18D-12 DEPred=-7.08D-12 R=-4.50D-01 Trust test=-4.50D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.85718116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.034677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984256 6.706264 2 9 0 -2.014383 10.796716 2.824220 3 9 0 2.463640 9.476474 0.054196 4 8 0 1.049208 8.394196 4.507268 5 7 0 1.083065 11.159947 5.095566 6 7 0 2.108615 10.875458 5.924727 7 7 0 2.701043 12.489819 4.454085 8 7 0 -0.529424 7.361498 6.476582 9 7 0 3.814995 4.264340 11.912645 10 6 0 3.051117 11.699791 5.501898 11 6 0 1.454257 12.114838 4.224514 12 6 0 -0.144476 10.404086 5.144579 13 6 0 -0.084107 9.167653 4.204793 14 6 0 -1.387656 8.321988 4.372565 15 6 0 -1.376606 7.099724 3.447349 16 6 0 -1.519674 7.874210 5.800052 17 6 0 -2.201418 7.296705 8.061926 18 6 0 -0.888164 7.035729 7.764613 19 6 0 3.016105 4.736552 11.211096 20 6 0 0.111774 6.450663 8.664176 21 6 0 -0.089854 6.417348 10.052415 22 6 0 0.857274 5.852915 10.892014 23 6 0 2.034547 5.316102 10.349399 24 6 0 2.251879 5.351117 8.964621 25 6 0 1.295173 5.914857 8.134211 26 6 0 0.062804 9.644539 2.768816 27 6 0 1.203591 9.323563 2.033323 28 6 0 1.350487 9.800573 0.738711 29 6 0 0.394070 10.599761 0.128402 30 6 0 -0.749449 10.926330 0.851616 31 6 0 -0.894094 10.448234 2.145017 32 1 0 4.024332 11.735897 5.972591 33 1 0 0.793089 12.501580 3.462201 34 1 0 0.850103 7.942039 5.352280 35 1 0 -2.242514 8.956700 4.125367 36 1 0 -2.739548 7.104392 8.979594 37 1 0 -0.985685 6.851904 10.484636 38 1 0 0.697490 5.832481 11.965098 39 1 0 3.163860 4.934745 8.549111 40 1 0 1.454595 5.937114 7.061527 41 1 0 1.972572 8.706202 2.480963 42 1 0 0.543265 10.955757 -0.885247 43 1 0 -1.529945 11.547876 0.425556 44 1 0 -0.974897 11.057103 4.874063 45 1 0 -0.276490 10.078918 6.177715 46 1 0 -0.498330 6.482901 3.651048 47 1 0 -2.273691 6.494701 3.601350 48 1 0 -1.346457 7.412720 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414207 3.858126 5.491402 2.827830 0.000000 6 N 5.917882 5.159308 6.045357 3.047654 1.349146 7 N 7.604106 5.268615 5.338130 4.416505 2.190414 8 N 2.553794 5.229300 7.394498 2.727039 4.351498 9 N 9.344855 12.619550 13.023644 8.918794 10.073996 10 C 7.198379 5.800414 5.913183 3.990475 2.080810 11 C 6.559015 3.966073 5.037000 3.753291 1.344743 12 C 4.052467 3.005790 5.794371 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441652 3.831606 15 C 3.744807 3.802999 5.648886 2.946805 5.025138 16 C 1.735294 4.200162 7.172789 2.922470 4.250485 17 C 1.714943 6.302271 9.520394 4.940308 5.874670 18 C 2.541743 6.310379 8.754563 4.026057 5.293272 19 C 8.184123 11.505263 12.134599 7.885959 9.077244 20 C 3.979970 7.583786 9.424360 4.683587 5.987966 21 C 4.700469 8.667727 10.763038 5.996169 6.959766 22 C 6.075080 9.888220 11.539883 6.874585 7.862212 23 C 6.759611 10.151812 11.112336 6.676529 7.915718 24 C 6.290314 9.249869 9.821359 5.529443 7.076597 25 C 4.973015 7.936102 8.907136 4.400265 6.065420 26 C 5.254803 2.375982 3.627868 2.357661 2.958236 27 C 6.423555 3.626439 2.351181 2.647255 3.572697 28 C 7.602491 4.082157 1.346370 4.033694 4.571827 29 C 7.848438 3.620342 2.355929 4.946533 5.045914 30 C 6.926559 2.346919 3.614125 4.796943 4.628585 31 C 5.593913 1.355657 4.073110 3.684525 3.622352 32 H 7.993147 6.874618 6.524427 4.708024 3.122810 33 H 6.729278 3.345965 4.853505 4.245983 2.133530 34 H 4.077172 4.769230 5.746973 0.978843 3.236527 35 H 2.858949 2.265102 6.244397 3.361204 4.105491 36 H 2.451056 7.214413 10.600127 6.001664 6.793053 37 H 4.426902 8.677657 11.295145 6.499875 7.202849 38 H 6.776671 10.749583 12.580443 7.893371 8.701783 39 H 7.115665 9.692847 9.658219 5.725037 7.416861 40 H 4.911201 7.321497 7.915045 3.567328 5.592944 41 H 6.561677 4.514852 2.593004 2.248524 3.694352 42 H 8.887258 4.508548 2.599744 5.991393 6.008595 43 H 7.368472 2.559787 4.514127 5.766984 5.365380 44 H 4.108769 2.313048 6.128055 3.364909 2.072401 45 H 3.472709 3.844663 6.735632 2.717748 2.046475 46 H 4.221850 4.646619 5.538239 2.604042 5.144143 47 H 3.518552 4.379327 6.626883 3.933246 5.938436 48 H 4.646063 3.475218 4.927556 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428511 6.389530 0.000000 9 N 9.081507 11.159279 7.616898 0.000000 10 C 1.321597 1.358164 5.708859 9.847188 0.000000 11 C 2.203400 1.322040 5.621481 11.238806 2.086609 12 C 2.430482 3.595002 3.343615 9.958946 3.466748 13 C 3.268456 4.342349 2.936244 9.932595 4.233655 14 C 4.599275 5.839086 2.466980 10.019226 5.691015 15 C 5.704414 6.833291 3.156343 10.327311 6.707200 16 C 4.710363 6.397650 1.304286 8.879957 5.967923 17 C 5.995955 8.001192 2.305011 7.760187 7.316422 18 C 5.206667 7.320458 1.376170 6.856126 6.510859 19 C 8.152018 10.289296 6.471224 1.163349 9.004602 20 C 5.574116 7.803883 2.454857 5.389471 6.796550 21 C 6.461101 8.718103 3.724409 4.831536 7.647033 22 C 7.173962 9.428410 4.867730 3.509041 8.249379 23 C 7.105607 9.309198 5.075066 2.592284 8.079800 24 C 6.307125 8.456226 4.238823 3.509310 7.275637 25 C 5.490999 7.664850 2.858261 4.832212 6.593775 26 C 3.957307 4.230373 4.394376 11.253225 4.541345 27 C 4.286078 4.257655 5.157091 11.402462 4.592475 28 C 5.350224 4.781218 6.512013 12.711430 5.402511 29 C 6.050872 5.254139 7.185999 13.809730 6.094623 30 C 5.823021 5.227635 6.663084 13.695350 6.055384 31 C 4.846131 4.735490 5.331358 12.482892 5.329140 32 H 2.100622 2.150663 6.334513 9.547367 1.081666 33 H 3.230931 2.150410 6.103767 12.181709 3.146732 34 H 3.242915 4.991497 1.871945 8.084208 4.357471 35 H 5.084452 6.085207 3.317764 10.924896 6.118980 36 H 6.859872 8.892868 3.349003 7.722093 8.169693 37 H 6.823229 9.041327 4.066000 5.637484 8.038996 38 H 7.994309 10.234730 5.828123 3.490079 9.040898 39 H 6.579742 8.605962 4.881071 3.490957 7.420517 40 H 5.109531 7.161727 2.511446 5.648274 6.179788 41 H 4.072307 4.328930 4.902365 10.586844 4.387583 42 H 6.988027 5.959683 8.262317 14.807610 6.902068 43 H 6.628133 5.917564 7.425747 14.614085 6.839478 44 H 3.262658 3.967568 4.052655 10.891571 4.125047 45 H 2.527293 4.201078 2.745481 9.134494 3.762570 46 H 5.591095 6.853023 2.959146 9.580228 6.575726 47 H 6.617683 7.836873 3.472862 10.541548 7.684962 48 H 6.028983 6.810038 4.157530 11.270972 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732625 4.781310 3.914690 4.691848 18 C 6.619410 4.331684 4.226574 3.661960 4.345279 19 C 10.280603 8.883290 8.850663 8.888980 9.228015 20 C 7.320911 5.299319 5.225562 4.916103 5.463684 21 C 8.295186 6.323284 6.462112 6.129653 6.763747 22 C 9.166441 7.399302 7.522806 7.323882 7.871963 23 C 9.169175 7.597754 7.555085 7.514610 7.902884 24 C 8.297756 6.772573 6.532897 6.569572 6.831093 25 C 7.331494 5.582442 5.284261 5.209782 5.523494 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557438 3.558753 2.529378 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494172 5.048796 4.347016 5.135729 5.138186 30 C 4.200632 4.366722 3.844402 4.425719 4.666269 31 C 3.551989 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157543 6.595791 7.552554 33 H 1.080664 2.847614 3.526470 4.801396 5.821327 34 H 4.364529 2.663457 1.921355 2.472200 3.049015 35 H 4.863104 2.745083 2.170146 1.093045 2.158209 36 H 8.081050 5.685924 5.840132 4.953269 5.697664 37 H 8.534690 6.468527 6.753663 6.299217 7.052492 38 H 9.997867 8.253966 8.482723 8.257847 8.857755 39 H 8.554450 7.242211 6.880399 7.045087 7.164562 40 H 6.798009 5.117183 4.578746 4.582198 4.735995 41 H 3.863602 3.802571 2.722949 3.875166 3.838185 42 H 5.318180 6.093942 5.431337 6.189490 6.109524 43 H 4.864051 5.049451 4.694523 5.099557 5.379665 44 H 2.727913 1.090509 2.193503 2.811178 4.225841 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988337 4.210883 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451200 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715612 10.202079 6.705111 27 C 4.868782 7.214311 6.515927 10.419087 7.308476 28 C 6.129100 8.515566 7.875229 11.751146 8.693061 29 C 6.577131 8.977056 8.523976 12.809309 9.494954 30 C 5.864785 8.201888 7.933823 12.641660 9.044855 31 C 4.514004 6.830156 6.574579 11.406434 7.713091 32 H 6.758579 7.926645 7.031040 8.800527 7.105381 33 H 5.676881 7.564077 7.156318 11.192982 8.008641 34 H 2.412663 4.131636 3.108427 7.020856 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746885 2.727971 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673117 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236285 9.646880 6.839747 42 H 7.644925 10.048574 9.603942 13.824434 10.567570 43 H 6.510079 8.765698 8.639046 13.542104 9.826071 44 H 3.359323 5.080100 4.953206 9.799768 6.063423 45 H 2.559076 3.872506 3.486171 8.044686 4.415594 46 H 2.756284 4.797773 4.168814 8.517941 5.050220 47 H 2.702939 4.532679 4.420991 9.432988 5.596838 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999663 8.949210 7.849428 6.649565 27 C 8.626988 9.520595 9.268621 8.057427 6.989169 28 C 10.013285 10.904899 10.627499 9.395519 8.354356 29 C 10.780204 11.772954 11.622263 10.444065 9.319511 30 C 10.267458 11.363569 11.376870 10.291347 9.073672 31 C 8.911890 10.034650 10.110766 9.076604 7.823991 32 H 7.865015 8.297015 8.020564 7.270437 6.782729 33 H 9.012680 9.970506 10.030245 9.139684 8.091025 34 H 5.029858 5.920569 5.767984 4.661208 3.470834 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261534 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567899 7.305644 6.341110 42 H 11.858771 12.839061 12.658866 11.460858 10.359858 43 H 11.003299 12.152289 12.248398 11.207928 9.956684 44 H 7.008991 8.164322 8.484995 7.726774 6.498036 45 H 5.334344 6.431884 6.740048 6.042483 4.861831 46 H 6.414721 7.393655 7.255673 6.089224 4.861900 47 H 6.811121 7.960441 8.092353 7.110081 5.798262 48 H 7.818084 8.910451 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507418 5.412370 6.187763 6.973101 7.047607 33 H 3.029321 3.508560 3.876020 3.858801 3.417015 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761855 4.048071 5.009114 5.062307 4.101967 36 H 7.271815 8.289979 9.586968 10.019021 9.199551 37 H 8.272365 9.073407 10.446789 11.099628 10.461923 38 H 9.975280 10.539636 11.924928 12.764262 12.310581 39 H 8.075303 8.096905 9.379070 10.520099 10.510210 40 H 5.840329 6.067443 7.410476 8.422186 8.265173 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977534 4.907893 4.960296 4.030882 45 H 3.453172 4.465107 5.683951 6.108610 5.413791 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009214 4.748964 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363906 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428293 4.985365 4.936099 0.000000 35 H 2.822180 7.099966 4.713900 3.478381 0.000000 36 H 7.829332 8.731723 8.488274 5.171524 5.219350 37 H 9.082468 8.325395 9.186810 5.558739 6.815430 38 H 10.966873 9.045901 10.806724 6.942829 8.936764 39 H 9.374325 7.323560 9.420945 4.961553 8.060677 40 H 7.073797 6.435465 7.515648 2.703083 5.604244 41 H 3.371247 5.057690 4.093764 3.176215 4.531420 42 H 3.392062 7.730225 4.620854 6.934219 6.071495 43 H 2.137771 7.852066 3.940463 6.552809 4.572805 44 H 2.797310 5.163314 2.684333 3.641833 2.564974 45 H 4.096399 4.613537 3.793061 2.552804 3.055610 46 H 4.260120 7.310129 6.158565 2.615635 3.063795 47 H 4.433353 8.529830 6.745895 3.862465 2.517341 48 H 3.079646 7.765014 5.621519 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732037 9.991642 7.243305 5.377519 42 H 11.087154 12.184151 13.834851 11.494660 9.442908 43 H 9.714899 11.114561 13.068597 11.478565 9.188266 44 H 5.966013 7.011586 8.965284 8.253397 6.074679 45 H 4.771267 5.428272 7.243939 6.627371 4.575185 46 H 5.814011 6.860875 8.424753 6.308680 3.967766 47 H 5.432703 7.011860 8.900491 7.515369 5.117015 48 H 6.732084 8.111645 9.907443 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956907 4.509784 0.000000 45 H 4.539670 7.164236 6.067646 1.773169 0.000000 46 H 3.523850 6.455179 6.092782 4.758804 4.400522 47 H 4.916986 6.925735 6.014433 4.911434 4.844902 48 H 3.563079 5.188443 4.586215 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676031529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131968422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000005 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1404 187. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000003013 -0.000001923 2 9 -0.000000521 -0.000001586 -0.000000890 3 9 0.000002068 0.000002634 0.000001316 4 8 0.000000667 0.000000721 0.000000463 5 7 -0.000002016 0.000000518 0.000000804 6 7 -0.000002437 0.000001622 0.000001253 7 7 -0.000002701 0.000002158 0.000001887 8 7 0.000000451 -0.000000823 -0.000000672 9 7 0.000000144 0.000001968 0.000001234 10 6 -0.000002637 0.000002289 0.000001948 11 6 -0.000002424 0.000001122 0.000001230 12 6 -0.000001374 -0.000000331 0.000000026 13 6 0.000000055 -0.000000141 -0.000000135 14 6 0.000000743 -0.000001269 -0.000000957 15 6 0.000002297 -0.000001223 -0.000001179 16 6 0.000000397 -0.000001637 -0.000001082 17 6 -0.000000360 -0.000002568 -0.000001493 18 6 0.000000017 -0.000001391 -0.000000983 19 6 0.000000005 0.000001436 0.000000819 20 6 0.000000028 -0.000000705 -0.000000456 21 6 -0.000000661 -0.000001108 -0.000000462 22 6 -0.000000685 -0.000000368 -0.000000135 23 6 0.000000128 0.000000687 0.000000382 24 6 0.000000799 0.000001082 0.000000611 25 6 0.000000799 0.000000414 0.000000147 26 6 0.000000507 0.000000187 0.000000030 27 6 0.000001105 0.000001277 0.000000655 28 6 0.000001574 0.000001565 0.000000679 29 6 0.000001089 0.000000866 0.000000363 30 6 0.000000404 -0.000000208 -0.000000221 31 6 0.000000249 -0.000000553 -0.000000340 32 1 -0.000002989 0.000003062 0.000002498 33 1 -0.000002308 0.000000691 0.000000821 34 1 0.000000552 0.000000503 0.000000157 35 1 0.000000349 -0.000001989 -0.000001308 36 1 -0.000000726 -0.000003138 -0.000001881 37 1 -0.000001300 -0.000001885 -0.000000960 38 1 -0.000001236 -0.000000683 -0.000000228 39 1 0.000001368 0.000001937 0.000000973 40 1 0.000001337 0.000000697 0.000000206 41 1 0.000001464 0.000001844 0.000000904 42 1 0.000001371 0.000001149 0.000000470 43 1 0.000000166 -0.000000811 -0.000000555 44 1 -0.000001820 -0.000001002 -0.000000330 45 1 -0.000001723 -0.000000688 -0.000000135 46 1 0.000002683 -0.000000423 -0.000000766 47 1 0.000002721 -0.000001926 -0.000001717 48 1 0.000002591 -0.000000963 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -1.64D-11 DEPred=-7.03D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.55906486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58915 -0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65990 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70880 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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-0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-6.356313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706259 2 9 0 -2.014387 10.796721 2.824220 3 9 0 2.463628 9.476468 0.054186 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083069 11.159938 5.095576 6 7 0 2.108599 10.875451 5.924762 7 7 0 2.701073 12.489786 4.454111 8 7 0 -0.529424 7.361503 6.476579 9 7 0 3.815007 4.264365 11.912643 10 6 0 3.051118 11.699769 5.501943 11 6 0 1.454289 12.114814 4.224519 12 6 0 -0.144480 10.404089 5.144575 13 6 0 -0.084111 9.167655 4.204790 14 6 0 -1.387660 8.321991 4.372562 15 6 0 -1.376613 7.099727 3.447344 16 6 0 -1.519676 7.874210 5.800048 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016115 4.736572 11.211094 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089854 6.417347 10.052411 22 6 0 0.857277 5.852919 10.892010 23 6 0 2.034555 5.316117 10.349396 24 6 0 2.251889 5.351136 8.964619 25 6 0 1.295180 5.914871 8.134208 26 6 0 0.062799 9.644541 2.768812 27 6 0 1.203584 9.323562 2.033317 28 6 0 1.350478 9.800570 0.738704 29 6 0 0.394060 10.599760 0.128397 30 6 0 -0.749456 10.926332 0.851613 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024323 11.735871 5.972655 33 1 0 0.793140 12.501552 3.462187 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956703 4.125367 36 1 0 -2.739551 7.104377 8.979587 37 1 0 -0.985689 6.851895 10.484631 38 1 0 0.697491 5.832482 11.965093 39 1 0 3.163874 4.934772 8.549109 40 1 0 1.454604 5.937131 7.061524 41 1 0 1.972564 8.706200 2.480956 42 1 0 0.543254 10.955754 -0.885254 43 1 0 -1.529952 11.547878 0.425554 44 1 0 -0.974893 11.057114 4.874052 45 1 0 -0.276507 10.078920 6.177710 46 1 0 -0.498337 6.482903 3.651041 47 1 0 -2.273698 6.494705 3.601346 48 1 0 -1.346466 7.412724 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414209 3.858136 5.491414 2.827820 0.000000 6 N 5.917867 5.159319 6.045400 3.047658 1.349146 7 N 7.604110 5.268641 5.338147 4.416483 2.190414 8 N 2.553794 5.229299 7.394496 2.727036 4.351483 9 N 9.344855 12.619546 13.023641 8.918790 10.073967 10 C 7.198369 5.800434 5.913228 3.990467 2.080810 11 C 6.559027 3.966096 5.036994 3.753267 1.344743 12 C 4.052475 3.005788 5.794373 2.422953 1.442423 13 C 4.016680 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648882 2.946808 5.025138 16 C 1.735294 4.200163 7.172787 2.922469 4.250479 17 C 1.714943 6.302274 9.520393 4.940308 5.874666 18 C 2.541743 6.310379 8.754561 4.026056 5.293259 19 C 8.184123 11.505260 12.134596 7.885955 9.077216 20 C 3.979970 7.583785 9.424358 4.683585 5.987948 21 C 4.700469 8.667727 10.763038 5.996169 6.959750 22 C 6.075080 9.888219 11.539883 6.874584 7.862192 23 C 6.759611 10.151809 11.112334 6.676526 7.915692 24 C 6.290314 9.249865 9.821354 5.529438 7.076568 25 C 4.973015 7.936099 8.907131 4.400260 6.065393 26 C 5.254805 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572706 28 C 7.602491 4.082157 1.346369 4.033695 4.571840 29 C 7.848439 3.620342 2.355929 4.946534 5.045930 30 C 6.926562 2.346919 3.614125 4.796944 4.628601 31 C 5.593916 1.355657 4.073110 3.684525 3.622364 32 H 7.993130 6.874639 6.524488 4.708021 3.122810 33 H 6.729301 3.345991 4.853467 4.245951 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236512 35 H 2.858949 2.265103 6.244396 3.361204 4.105494 36 H 2.451056 7.214417 10.600126 6.001664 6.793050 37 H 4.426902 8.677659 11.295147 6.499876 7.202840 38 H 6.776671 10.749582 12.580444 7.893371 8.701765 39 H 7.115666 9.692842 9.658212 5.725030 7.416827 40 H 4.911202 7.321493 7.915037 3.567320 5.592915 41 H 6.561677 4.514852 2.593004 2.248525 3.694357 42 H 8.887259 4.508549 2.599744 5.991394 6.008612 43 H 7.368476 2.559788 4.514127 5.766984 5.365397 44 H 4.108791 2.313042 6.128048 3.364909 2.072402 45 H 3.472707 3.844653 6.735639 2.717752 2.046474 46 H 4.221845 4.646619 5.538233 2.604046 5.144140 47 H 3.518543 4.379328 6.626878 3.933249 5.938435 48 H 4.646058 3.475218 4.927552 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081464 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847123 0.000000 11 C 2.203400 1.322040 5.621464 11.238763 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268463 4.342346 2.936242 9.932592 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156346 10.327317 6.707202 16 C 4.710348 6.397642 1.304286 8.879957 5.967908 17 C 5.995931 8.001182 2.305011 7.760186 7.316399 18 C 5.206639 7.320435 1.376170 6.856126 6.510827 19 C 8.151976 10.289236 6.471223 1.163349 9.004540 20 C 5.574081 7.803847 2.454857 5.389471 6.796506 21 C 6.461066 8.718071 3.724409 4.831536 7.646990 22 C 7.173923 9.428368 4.867730 3.509041 8.249328 23 C 7.105565 9.309144 5.075066 2.592284 8.079741 24 C 6.307084 8.456168 4.238823 3.509310 7.275578 25 C 5.490960 7.664799 2.858261 4.832212 6.593723 26 C 3.957330 4.230384 4.394374 11.253221 4.541367 27 C 4.286112 4.257663 5.157089 11.402459 4.592505 28 C 5.350263 4.781238 6.512011 12.711427 5.402553 29 C 6.050909 5.254171 7.185997 13.809727 6.094667 30 C 5.823050 5.227671 6.663082 13.695346 6.055422 31 C 4.846153 4.735516 5.331357 12.482889 5.329168 32 H 2.100622 2.150663 6.334480 9.547286 1.081666 33 H 3.230931 2.150410 6.103756 12.181672 3.146733 34 H 3.242904 4.991469 1.871942 8.084205 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859848 8.892860 3.349004 7.722093 8.169669 37 H 6.823197 9.041305 4.066000 5.637483 8.038960 38 H 7.994270 10.234691 5.828123 3.490079 9.040848 39 H 6.579701 8.605895 4.881071 3.490957 7.420453 40 H 5.109495 7.161674 2.511447 5.648274 6.179737 41 H 4.072341 4.328925 4.902362 10.586841 4.387607 42 H 6.988066 5.959720 8.262315 14.807606 6.902117 43 H 6.628160 5.917605 7.425746 14.614081 6.839518 44 H 3.262654 3.967572 4.052663 10.891572 4.125047 45 H 2.527286 4.201077 2.745477 9.134495 3.762566 46 H 5.591099 6.853013 2.959150 9.580235 6.575724 47 H 6.617683 7.836872 3.472866 10.541555 7.684961 48 H 6.028995 6.810043 4.157532 11.270977 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691846 18 C 6.619398 4.331685 4.226574 3.661960 4.345280 19 C 10.280563 8.883285 8.850661 8.888980 9.228021 20 C 7.320889 5.299318 5.225561 4.916104 5.463687 21 C 8.295169 6.323286 6.462113 6.129653 6.763749 22 C 9.166416 7.399302 7.522805 7.323883 7.871966 23 C 9.169139 7.597750 7.555083 7.514611 7.902888 24 C 8.297714 6.772566 6.532893 6.569572 6.831099 25 C 7.331458 5.582437 5.284257 5.209783 5.523500 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631771 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697692 29 C 4.494184 5.048797 4.347016 5.135728 5.138183 30 C 4.200652 4.366721 3.844401 4.425718 4.666267 31 C 3.552005 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526457 4.801396 5.821319 34 H 4.364504 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697661 37 H 8.534682 6.468533 6.753665 6.299218 7.052492 38 H 9.997846 8.253967 8.482723 8.257847 8.857758 39 H 8.554400 7.242202 6.880394 7.045088 7.164569 40 H 6.797968 5.117175 4.578740 4.582198 4.736002 41 H 3.863583 3.802574 2.722950 3.875164 3.838183 42 H 5.318194 6.093943 5.431337 6.189488 6.109520 43 H 4.864077 5.049450 4.694523 5.099556 5.379663 44 H 2.727919 1.090509 2.193503 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202075 6.705110 27 C 4.868781 7.214311 6.515926 10.419084 7.308475 28 C 6.129099 8.515566 7.875227 11.751143 8.693059 29 C 6.577130 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201889 7.933823 12.641657 9.044854 31 C 4.514004 6.830159 6.574579 11.406431 7.713090 32 H 6.758561 7.926612 7.031000 8.800449 7.105327 33 H 5.676884 7.564090 7.156315 11.192948 8.008627 34 H 2.412662 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824477 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766954 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110274 6.236283 9.646877 6.839746 42 H 7.644923 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765701 8.639046 13.542101 9.826071 44 H 3.359336 5.080120 4.953219 9.799769 6.063432 45 H 2.559071 3.872507 3.486171 8.044687 4.415595 46 H 2.756284 4.797771 4.168815 8.517948 5.050223 47 H 2.702938 4.532674 4.420992 9.432995 5.596841 48 H 3.435156 5.726844 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967992 8.999663 8.949208 7.849424 6.649561 27 C 8.626988 9.520595 9.268618 8.057422 6.989165 28 C 10.013286 10.904899 10.627496 9.395514 8.354352 29 C 10.780204 11.772953 11.622260 10.444060 9.319507 30 C 10.267458 11.363568 11.376867 10.291343 9.073669 31 C 8.911891 10.034649 10.110763 9.076601 7.823987 32 H 7.864958 8.296948 8.020491 7.270365 6.782667 33 H 9.012673 9.970491 10.030216 9.139647 8.090994 34 H 5.029857 5.920567 5.767981 4.661204 3.470829 35 H 6.797952 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951586 8.567896 7.305639 6.341105 42 H 11.858772 12.839060 12.658864 11.460853 10.359854 43 H 11.003300 12.152289 12.248396 11.207925 9.956681 44 H 7.009003 8.164331 8.484999 7.726774 6.498038 45 H 5.334348 6.431888 6.740049 6.042482 4.861830 46 H 6.414724 7.393659 7.255679 6.089232 4.861908 47 H 6.811122 7.960444 8.092359 7.110090 5.798269 48 H 7.818086 8.910454 8.888922 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412410 6.187817 6.973157 7.047652 33 H 3.029304 3.508526 3.875989 3.858787 3.417019 34 H 3.192591 3.612346 4.998957 5.878806 5.632100 35 H 2.761856 4.048070 5.009113 5.062307 4.101967 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272367 9.073409 10.446791 11.099630 10.461925 38 H 9.975280 10.539637 11.924929 12.764262 12.310581 39 H 8.075297 8.096898 9.379063 10.520092 10.510204 40 H 5.840324 6.067437 7.410469 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960287 4.030874 45 H 3.453172 4.465111 5.683955 6.108610 5.413787 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748962 5.679623 6.002482 5.433568 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985346 4.936072 0.000000 35 H 2.822180 7.099968 4.713914 3.478381 0.000000 36 H 7.829334 8.731687 8.488292 5.171523 5.219350 37 H 9.082470 8.325345 9.186815 5.558740 6.815429 38 H 10.966873 9.045835 10.806714 6.942828 8.936763 39 H 9.374319 7.323485 9.420898 4.961548 8.060676 40 H 7.073793 6.435408 7.515610 2.703076 5.604244 41 H 3.371247 5.057725 4.093722 3.176217 4.531419 42 H 3.392061 7.730287 4.620842 6.934220 6.071494 43 H 2.137772 7.852111 3.940481 6.552809 4.572806 44 H 2.797303 5.163312 2.684344 3.641834 2.564981 45 H 4.096394 4.613531 3.793066 2.552806 3.055599 46 H 4.260119 7.310131 6.158548 2.615642 3.063795 47 H 4.433352 8.529830 6.745893 3.862470 2.517341 48 H 3.079645 7.765029 5.621511 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732040 9.991643 7.243298 5.377511 42 H 11.087154 12.184153 13.834852 11.494654 9.442902 43 H 9.714902 11.114563 13.068597 11.478560 9.188262 44 H 5.966034 7.011603 8.965295 8.253393 6.074678 45 H 4.771269 5.428278 7.243944 6.627369 4.575182 46 H 5.814007 6.860876 8.424756 6.308690 3.967775 47 H 5.432697 7.011858 8.900493 7.515380 5.117026 48 H 6.732081 8.111646 9.907446 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956899 4.509776 0.000000 45 H 4.539677 7.164237 6.067640 1.773169 0.000000 46 H 3.523847 6.455174 6.092780 4.758809 4.400523 47 H 4.916983 6.925731 6.014431 4.911441 4.844896 48 H 3.563077 5.188438 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678350672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134287787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000002 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000198 -0.000003025 -0.000001842 2 9 -0.000000507 -0.000001585 -0.000000971 3 9 0.000002147 0.000002633 0.000001284 4 8 0.000000593 0.000000797 0.000000235 5 7 -0.000002101 0.000000835 0.000000778 6 7 -0.000002039 0.000001239 0.000001428 7 7 -0.000002945 0.000002088 0.000001901 8 7 0.000000445 -0.000000945 -0.000000634 9 7 0.000000141 0.000001948 0.000001256 10 6 -0.000002781 0.000002378 0.000001907 11 6 -0.000002290 0.000001229 0.000001094 12 6 -0.000001486 -0.000000418 0.000000027 13 6 0.000000205 -0.000000182 -0.000000111 14 6 0.000000768 -0.000001333 -0.000000958 15 6 0.000002299 -0.000001070 -0.000001098 16 6 0.000000301 -0.000001614 -0.000001140 17 6 -0.000000393 -0.000002522 -0.000001624 18 6 -0.000000009 -0.000001389 -0.000000782 19 6 0.000000001 0.000001476 0.000000746 20 6 0.000000036 -0.000000658 -0.000000411 21 6 -0.000000713 -0.000001028 -0.000000595 22 6 -0.000000527 -0.000000463 -0.000000161 23 6 0.000000086 0.000000673 0.000000523 24 6 0.000000790 0.000001086 0.000000642 25 6 0.000000778 0.000000377 0.000000105 26 6 0.000000521 0.000000167 0.000000042 27 6 0.000001254 0.000001239 0.000000525 28 6 0.000001368 0.000001603 0.000000802 29 6 0.000001149 0.000000859 0.000000347 30 6 0.000000507 -0.000000226 -0.000000228 31 6 0.000000062 -0.000000495 -0.000000410 32 1 -0.000003026 0.000003034 0.000002472 33 1 -0.000002292 0.000000692 0.000000891 34 1 0.000000549 0.000000404 0.000000233 35 1 0.000000356 -0.000001981 -0.000001339 36 1 -0.000000665 -0.000003153 -0.000001877 37 1 -0.000001306 -0.000001880 -0.000000979 38 1 -0.000001239 -0.000000679 -0.000000229 39 1 0.000001355 0.000001932 0.000000984 40 1 0.000001316 0.000000716 0.000000197 41 1 0.000001451 0.000001840 0.000000929 42 1 0.000001361 0.000001142 0.000000503 43 1 0.000000147 -0.000000817 -0.000000536 44 1 -0.000001837 -0.000001032 -0.000000316 45 1 -0.000001692 -0.000000571 -0.000000038 46 1 0.000002732 -0.000000437 -0.000000758 47 1 0.000002729 -0.000001934 -0.000001723 48 1 0.000002602 -0.000000953 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 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= 2.18D-11 DEPred=-6.36D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.87750653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.049739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984256 6.706265 2 9 0 -2.014384 10.796716 2.824219 3 9 0 2.463642 9.476475 0.054198 4 8 0 1.049207 8.394196 4.507268 5 7 0 1.083064 11.159947 5.095567 6 7 0 2.108615 10.875458 5.924726 7 7 0 2.701042 12.489819 4.454084 8 7 0 -0.529424 7.361498 6.476582 9 7 0 3.814996 4.264341 11.912643 10 6 0 3.051117 11.699791 5.501897 11 6 0 1.454256 12.114839 4.224514 12 6 0 -0.144476 10.404086 5.144579 13 6 0 -0.084107 9.167653 4.204793 14 6 0 -1.387657 8.321988 4.372565 15 6 0 -1.376606 7.099724 3.447348 16 6 0 -1.519674 7.874209 5.800052 17 6 0 -2.201418 7.296705 8.061926 18 6 0 -0.888164 7.035729 7.764613 19 6 0 3.016105 4.736553 11.211095 20 6 0 0.111774 6.450663 8.664176 21 6 0 -0.089853 6.417350 10.052415 22 6 0 0.857276 5.852917 10.892014 23 6 0 2.034547 5.316103 10.349398 24 6 0 2.251878 5.351115 8.964621 25 6 0 1.295172 5.914855 8.134210 26 6 0 0.062804 9.644539 2.768816 27 6 0 1.203592 9.323564 2.033325 28 6 0 1.350489 9.800574 0.738713 29 6 0 0.394072 10.599762 0.128403 30 6 0 -0.749447 10.926330 0.851616 31 6 0 -0.894093 10.448234 2.145017 32 1 0 4.024331 11.735896 5.972589 33 1 0 0.793087 12.501581 3.462202 34 1 0 0.850103 7.942038 5.352281 35 1 0 -2.242515 8.956700 4.125367 36 1 0 -2.739548 7.104391 8.979595 37 1 0 -0.985682 6.851908 10.484636 38 1 0 0.697493 5.832486 11.965098 39 1 0 3.163858 4.934741 8.549110 40 1 0 1.454593 5.937110 7.061526 41 1 0 1.972573 8.706203 2.480965 42 1 0 0.543268 10.955757 -0.885246 43 1 0 -1.529944 11.547876 0.425555 44 1 0 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6.302272 9.520394 4.940308 5.874670 18 C 2.541743 6.310380 8.754562 4.026057 5.293272 19 C 8.184123 11.505264 12.134596 7.885958 9.077243 20 C 3.979970 7.583787 9.424359 4.683586 5.987966 21 C 4.700469 8.667727 10.763035 5.996168 6.959764 22 C 6.075080 9.888220 11.539880 6.874584 7.862210 23 C 6.759610 10.151812 11.112334 6.676529 7.915718 24 C 6.290314 9.249870 9.821358 5.529444 7.076598 25 C 4.973015 7.936103 8.907135 4.400265 6.065421 26 C 5.254803 2.375982 3.627868 2.357661 2.958236 27 C 6.423555 3.626439 2.351181 2.647255 3.572696 28 C 7.602491 4.082157 1.346370 4.033694 4.571826 29 C 7.848439 3.620342 2.355929 4.946533 5.045913 30 C 6.926560 2.346919 3.614125 4.796943 4.628584 31 C 5.593913 1.355657 4.073110 3.684525 3.622351 32 H 7.993148 6.874618 6.524422 4.708024 3.122810 33 H 6.729277 3.345965 4.853506 4.245983 2.133530 34 H 4.077172 4.769231 5.746972 0.978843 3.236528 35 H 2.858949 2.265103 6.244397 3.361204 4.105491 36 H 2.451056 7.214415 10.600127 6.001664 6.793053 37 H 4.426903 8.677657 11.295142 6.499873 7.202846 38 H 6.776671 10.749583 12.580440 7.893369 8.701780 39 H 7.115665 9.692849 9.658218 5.725038 7.416863 40 H 4.911201 7.321499 7.915045 3.567330 5.592948 41 H 6.561677 4.514852 2.593004 2.248523 3.694351 42 H 8.887259 4.508548 2.599744 5.991393 6.008594 43 H 7.368474 2.559787 4.514127 5.766984 5.365380 44 H 4.108769 2.313049 6.128054 3.364909 2.072401 45 H 3.472709 3.844665 6.735632 2.717748 2.046475 46 H 4.221851 4.646619 5.538239 2.604042 5.144143 47 H 3.518552 4.379327 6.626884 3.933247 5.938436 48 H 4.646063 3.475217 4.927558 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428511 6.389530 0.000000 9 N 9.081506 11.159278 7.616897 0.000000 10 C 1.321597 1.358164 5.708859 9.847187 0.000000 11 C 2.203400 1.322040 5.621481 11.238805 2.086609 12 C 2.430482 3.595002 3.343615 9.958945 3.466748 13 C 3.268455 4.342349 2.936244 9.932594 4.233655 14 C 4.599275 5.839086 2.466980 10.019225 5.691015 15 C 5.704414 6.833291 3.156343 10.327311 6.707199 16 C 4.710363 6.397651 1.304286 8.879957 5.967923 17 C 5.995955 8.001192 2.305011 7.760186 7.316422 18 C 5.206668 7.320458 1.376170 6.856125 6.510860 19 C 8.152017 10.289295 6.471223 1.163349 9.004602 20 C 5.574116 7.803883 2.454857 5.389471 6.796550 21 C 6.461099 8.718101 3.724409 4.831536 7.647031 22 C 7.173960 9.428408 4.867729 3.509040 8.249377 23 C 7.105606 9.309197 5.075066 2.592284 8.079799 24 C 6.307127 8.456228 4.238823 3.509309 7.275639 25 C 5.491001 7.664852 2.858261 4.832212 6.593777 26 C 3.957306 4.230372 4.394376 11.253224 4.541344 27 C 4.286076 4.257653 5.157091 11.402460 4.592472 28 C 5.350222 4.781215 6.512013 12.711428 5.402508 29 C 6.050870 5.254136 7.185999 13.809728 6.094620 30 C 5.823020 5.227634 6.663084 13.695349 6.055382 31 C 4.846131 4.735489 5.331358 12.482891 5.329139 32 H 2.100622 2.150663 6.334513 9.547366 1.081666 33 H 3.230931 2.150410 6.103768 12.181708 3.146732 34 H 3.242915 4.991497 1.871945 8.084207 4.357471 35 H 5.084452 6.085207 3.317764 10.924895 6.118980 36 H 6.859873 8.892868 3.349003 7.722092 8.169693 37 H 6.823226 9.041324 4.065999 5.637483 8.038993 38 H 7.994306 10.234726 5.828122 3.490079 9.040895 39 H 6.579745 8.605965 4.881071 3.490956 7.420520 40 H 5.109534 7.161731 2.511447 5.648274 6.179792 41 H 4.072305 4.328928 4.902364 10.586841 4.387580 42 H 6.988025 5.959680 8.262317 14.807608 6.902065 43 H 6.628133 5.917562 7.425747 14.614084 6.839477 44 H 3.262658 3.967567 4.052655 10.891570 4.125047 45 H 2.527293 4.201078 2.745481 9.134493 3.762570 46 H 5.591095 6.853023 2.959146 9.580227 6.575725 47 H 6.617683 7.836873 3.472862 10.541548 7.684962 48 H 6.028982 6.810038 4.157530 11.270971 6.880162 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413827 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732625 4.781310 3.914690 4.691848 18 C 6.619410 4.331683 4.226574 3.661959 4.345279 19 C 10.280602 8.883289 8.850662 8.888980 9.228015 20 C 7.320911 5.299319 5.225562 4.916103 5.463684 21 C 8.295184 6.323283 6.462111 6.129652 6.763747 22 C 9.166439 7.399301 7.522805 7.323882 7.871963 23 C 9.169174 7.597754 7.555085 7.514610 7.902884 24 C 8.297757 6.772573 6.532897 6.569572 6.831093 25 C 7.331496 5.582443 5.284261 5.209782 5.523494 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557437 3.558752 2.529378 3.631772 3.688137 28 C 4.185380 4.691568 3.804257 4.784197 4.697696 29 C 4.494171 5.048796 4.347016 5.135730 5.138187 30 C 4.200631 4.366722 3.844402 4.425720 4.666269 31 C 3.551989 3.092127 2.557078 3.118733 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552553 33 H 1.080664 2.847614 3.526470 4.801396 5.821327 34 H 4.364530 2.663457 1.921355 2.472200 3.049015 35 H 4.863104 2.745084 2.170146 1.093045 2.158209 36 H 8.081050 5.685924 5.840132 4.953269 5.697665 37 H 8.534686 6.468524 6.753661 6.299217 7.052493 38 H 9.997864 8.253964 8.482721 8.257846 8.857756 39 H 8.554453 7.242212 6.880400 7.045087 7.164561 40 H 6.798012 5.117185 4.578747 4.582198 4.735994 41 H 3.863601 3.802570 2.722949 3.875166 3.838186 42 H 5.318178 6.093942 5.431337 6.189490 6.109524 43 H 4.864050 5.049452 4.694523 5.099557 5.379665 44 H 2.727912 1.090509 2.193503 2.811178 4.225841 45 H 3.309903 1.091116 2.181705 2.753191 4.188168 46 H 5.988337 4.210883 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715612 10.202077 6.705110 27 C 4.868782 7.214311 6.515927 10.419085 7.308475 28 C 6.129101 8.515566 7.875228 11.751144 8.693060 29 C 6.577132 8.977056 8.523976 12.809307 9.494953 30 C 5.864786 8.201888 7.933824 12.641659 9.044855 31 C 4.514004 6.830157 6.574579 11.406434 7.713091 32 H 6.758580 7.926645 7.031041 8.800527 7.105381 33 H 5.676881 7.564077 7.156318 11.192981 8.008641 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889206 7.110274 6.236284 9.646878 6.839746 42 H 7.644925 10.048575 9.603942 13.824431 10.567570 43 H 6.510080 8.765699 8.639047 13.542103 9.826072 44 H 3.359323 5.080100 4.953206 9.799767 6.063423 45 H 2.559077 3.872506 3.486170 8.044685 4.415593 46 H 2.756284 4.797774 4.168814 8.517940 5.050220 47 H 2.702939 4.532679 4.420992 9.432988 5.596838 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999662 8.949210 7.849428 6.649565 27 C 8.626986 9.520593 9.268620 8.057426 6.989169 28 C 10.013283 10.904897 10.627497 9.395518 8.354356 29 C 10.780203 11.772952 11.622261 10.444064 9.319511 30 C 10.267457 11.363568 11.376869 10.291347 9.073672 31 C 8.911890 10.034649 10.110766 9.076605 7.823991 32 H 7.865013 8.297013 8.020564 7.270439 6.782731 33 H 9.012678 9.970504 10.030244 9.139686 8.091027 34 H 5.029857 5.920568 5.767983 4.661208 3.470834 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174307 8.951584 8.567897 7.305643 6.341110 42 H 11.858770 12.839059 12.658865 11.460857 10.359858 43 H 11.003299 12.152289 12.248398 11.207928 9.956684 44 H 7.008990 8.164321 8.484995 7.726774 6.498037 45 H 5.334342 6.431882 6.740047 6.042483 4.861832 46 H 6.414722 7.393655 7.255673 6.089224 4.861900 47 H 6.811122 7.960442 8.092353 7.110081 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507416 5.412367 6.187759 6.973098 7.047604 33 H 3.029321 3.508561 3.876020 3.858801 3.417014 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272363 9.073405 10.446787 11.099626 10.461922 38 H 9.975278 10.539634 11.924926 12.764260 12.310580 39 H 8.075303 8.096904 9.379069 10.520099 10.510210 40 H 5.840330 6.067444 7.410476 8.422186 8.265174 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977534 4.907893 4.960296 4.030883 45 H 3.453172 4.465107 5.683950 6.108610 5.413791 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748965 5.679628 6.002486 5.433571 48 H 2.665095 3.207624 3.966954 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363905 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428293 4.985365 4.936099 0.000000 35 H 2.822180 7.099966 4.713899 3.478381 0.000000 36 H 7.829332 8.731723 8.488274 5.171524 5.219350 37 H 9.082467 8.325392 9.186806 5.558738 6.815429 38 H 10.966871 9.045898 10.806721 6.942828 8.936763 39 H 9.374325 7.323564 9.420948 4.961554 8.060677 40 H 7.073799 6.435469 7.515651 2.703085 5.604244 41 H 3.371247 5.057687 4.093765 3.176214 4.531420 42 H 3.392062 7.730222 4.620854 6.934219 6.071496 43 H 2.137771 7.852064 3.940463 6.552809 4.572806 44 H 2.797311 5.163314 2.684332 3.641833 2.564974 45 H 4.096399 4.613537 3.793061 2.552804 3.055611 46 H 4.260120 7.310129 6.158566 2.615635 3.063795 47 H 4.433353 8.529830 6.745895 3.862465 2.517341 48 H 3.079646 7.765013 5.621519 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732035 9.991639 7.243305 5.377519 42 H 11.087154 12.184149 13.834849 11.494660 9.442909 43 H 9.714900 11.114560 13.068596 11.478565 9.188267 44 H 5.966013 7.011584 8.965282 8.253398 6.074681 45 H 4.771267 5.428269 7.243937 6.627372 4.575188 46 H 5.814011 6.860875 8.424753 6.308679 3.967765 47 H 5.432704 7.011862 8.900492 7.515368 5.117014 48 H 6.732085 8.111646 9.907444 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956908 4.509785 0.000000 45 H 4.539669 7.164236 6.067646 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758803 4.400523 47 H 4.916987 6.925736 6.014433 4.911434 4.844903 48 H 3.563080 5.188444 4.586215 4.420222 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676598343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132535210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000218 -0.000003010 -0.000001922 2 9 -0.000000484 -0.000001605 -0.000000855 3 9 0.000002076 0.000002631 0.000001311 4 8 0.000000662 0.000000684 0.000000526 5 7 -0.000001992 0.000000579 0.000000846 6 7 -0.000002430 0.000001594 0.000001236 7 7 -0.000002743 0.000002233 0.000001910 8 7 0.000000458 -0.000000844 -0.000000669 9 7 0.000000142 0.000001968 0.000001233 10 6 -0.000002649 0.000002237 0.000001959 11 6 -0.000002417 0.000001050 0.000001159 12 6 -0.000001388 -0.000000298 0.000000029 13 6 0.000000061 -0.000000161 -0.000000144 14 6 0.000000763 -0.000001251 -0.000000969 15 6 0.000002294 -0.000001221 -0.000001195 16 6 0.000000405 -0.000001612 -0.000001055 17 6 -0.000000345 -0.000002572 -0.000001498 18 6 0.000000024 -0.000001385 -0.000000978 19 6 0.000000085 0.000001389 0.000000891 20 6 0.000000020 -0.000000695 -0.000000476 21 6 -0.000000681 -0.000001099 -0.000000462 22 6 -0.000000764 -0.000000333 -0.000000112 23 6 0.000000139 0.000000679 0.000000381 24 6 0.000000802 0.000001092 0.000000534 25 6 0.000000789 0.000000424 0.000000123 26 6 0.000000465 0.000000203 -0.000000009 27 6 0.000001102 0.000001283 0.000000648 28 6 0.000001578 0.000001563 0.000000678 29 6 0.000001090 0.000000871 0.000000354 30 6 0.000000400 -0.000000207 -0.000000208 31 6 0.000000244 -0.000000579 -0.000000329 32 1 -0.000002984 0.000003064 0.000002503 33 1 -0.000002299 0.000000690 0.000000827 34 1 0.000000551 0.000000507 0.000000144 35 1 0.000000354 -0.000001975 -0.000001321 36 1 -0.000000734 -0.000003138 -0.000001881 37 1 -0.000001295 -0.000001894 -0.000000964 38 1 -0.000001240 -0.000000686 -0.000000214 39 1 0.000001381 0.000001934 0.000000967 40 1 0.000001337 0.000000697 0.000000219 41 1 0.000001456 0.000001853 0.000000895 42 1 0.000001373 0.000001150 0.000000464 43 1 0.000000165 -0.000000809 -0.000000555 44 1 -0.000001837 -0.000001006 -0.000000330 45 1 -0.000001722 -0.000000689 -0.000000146 46 1 0.000002688 -0.000000423 -0.000000764 47 1 0.000002725 -0.000001920 -0.000001715 48 1 0.000002591 -0.000000964 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001346 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 0.000000040 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= -1.09D-11 DEPred=-7.05D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.10988488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.279442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706259 2 9 0 -2.014386 10.796721 2.824221 3 9 0 2.463627 9.476467 0.054185 4 8 0 1.049205 8.394200 4.507265 5 7 0 1.083069 11.159938 5.095576 6 7 0 2.108600 10.875451 5.924762 7 7 0 2.701073 12.489787 4.454111 8 7 0 -0.529423 7.361503 6.476579 9 7 0 3.815006 4.264364 11.912643 10 6 0 3.051118 11.699770 5.501942 11 6 0 1.454289 12.114814 4.224518 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084110 9.167655 4.204789 14 6 0 -1.387660 8.321991 4.372562 15 6 0 -1.376612 7.099727 3.447345 16 6 0 -1.519676 7.874210 5.800049 17 6 0 -2.201420 7.296697 8.061920 18 6 0 -0.888163 7.035729 7.764609 19 6 0 3.016114 4.736571 11.211094 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089855 6.417345 10.052411 22 6 0 0.857276 5.852918 10.892010 23 6 0 2.034554 5.316116 10.349396 24 6 0 2.251889 5.351137 8.964620 25 6 0 1.295181 5.914872 8.134208 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033317 28 6 0 1.350477 9.800570 0.738703 29 6 0 0.394059 10.599759 0.128396 30 6 0 -0.749456 10.926331 0.851613 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024323 11.735873 5.972654 33 1 0 0.793139 12.501552 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242518 8.956703 4.125366 36 1 0 -2.739551 7.104379 8.979587 37 1 0 -0.985690 6.851893 10.484631 38 1 0 0.697489 5.832479 11.965094 39 1 0 3.163875 4.934773 8.549110 40 1 0 1.454606 5.937133 7.061525 41 1 0 1.972564 8.706199 2.480955 42 1 0 0.543252 10.955754 -0.885254 43 1 0 -1.529953 11.547878 0.425554 44 1 0 -0.974892 11.057113 4.874052 45 1 0 -0.276506 10.078920 6.177709 46 1 0 -0.498336 6.482903 3.651042 47 1 0 -2.273697 6.494705 3.601347 48 1 0 -1.346465 7.412724 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414209 3.858135 5.491415 2.827820 0.000000 6 N 5.917867 5.159318 6.045401 3.047659 1.349146 7 N 7.604109 5.268640 5.338148 4.416484 2.190414 8 N 2.553794 5.229298 7.394496 2.727036 4.351484 9 N 9.344855 12.619545 13.023643 8.918790 10.073968 10 C 7.198369 5.800433 5.913229 3.990468 2.080810 11 C 6.559026 3.966095 5.036995 3.753267 1.344743 12 C 4.052474 3.005786 5.794373 2.422953 1.442423 13 C 4.016680 2.878505 4.879943 1.405037 2.474874 14 C 2.853981 2.985706 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250479 17 C 1.714943 6.302273 9.520393 4.940308 5.874666 18 C 2.541743 6.310378 8.754562 4.026056 5.293260 19 C 8.184123 11.505259 12.134598 7.885955 9.077217 20 C 3.979970 7.583784 9.424360 4.683585 5.987948 21 C 4.700469 8.667726 10.763040 5.996169 6.959752 22 C 6.075080 9.888218 11.539884 6.874585 7.862194 23 C 6.759611 10.151808 11.112336 6.676526 7.915694 24 C 6.290314 9.249864 9.821356 5.529438 7.076568 25 C 4.973016 7.936098 8.907132 4.400259 6.065393 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572707 28 C 7.602490 4.082157 1.346369 4.033696 4.571841 29 C 7.848438 3.620342 2.355929 4.946535 5.045930 30 C 6.926561 2.346919 3.614125 4.796944 4.628600 31 C 5.593915 1.355657 4.073110 3.684525 3.622364 32 H 7.993130 6.874638 6.524490 4.708022 3.122810 33 H 6.729301 3.345990 4.853467 4.245952 2.133529 34 H 4.077171 4.769229 5.746975 0.978843 3.236512 35 H 2.858949 2.265102 6.244395 3.361204 4.105494 36 H 2.451056 7.214416 10.600126 6.001664 6.793051 37 H 4.426902 8.677659 11.295149 6.499877 7.202842 38 H 6.776670 10.749582 12.580447 7.893372 8.701768 39 H 7.115666 9.692841 9.658213 5.725029 7.416827 40 H 4.911202 7.321492 7.915038 3.567319 5.592914 41 H 6.561677 4.514852 2.593004 2.248526 3.694358 42 H 8.887258 4.508549 2.599744 5.991395 6.008612 43 H 7.368474 2.559788 4.514127 5.766985 5.365397 44 H 4.108791 2.313041 6.128048 3.364909 2.072402 45 H 3.472707 3.844652 6.735639 2.717752 2.046474 46 H 4.221845 4.646619 5.538233 2.604046 5.144140 47 H 3.518543 4.379328 6.626877 3.933249 5.938434 48 H 4.646058 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389506 0.000000 9 N 9.081466 11.159218 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847126 0.000000 11 C 2.203400 1.322040 5.621464 11.238765 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268463 4.342346 2.936242 9.932592 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156346 10.327317 6.707202 16 C 4.710348 6.397642 1.304286 8.879957 5.967908 17 C 5.995932 8.001182 2.305011 7.760186 7.316399 18 C 5.206640 7.320435 1.376170 6.856125 6.510828 19 C 8.151978 10.289239 6.471223 1.163349 9.004542 20 C 5.574082 7.803848 2.454857 5.389471 6.796508 21 C 6.461068 8.718073 3.724409 4.831536 7.646992 22 C 7.173926 9.428371 4.867730 3.509040 8.249331 23 C 7.105567 9.309146 5.075066 2.592284 8.079743 24 C 6.307085 8.456169 4.238823 3.509310 7.275579 25 C 5.490961 7.664800 2.858261 4.832212 6.593723 26 C 3.957330 4.230384 4.394374 11.253222 4.541367 27 C 4.286112 4.257664 5.157089 11.402460 4.592506 28 C 5.350264 4.781240 6.512012 12.711429 5.402553 29 C 6.050909 5.254172 7.185997 13.809728 6.094668 30 C 5.823050 5.227670 6.663082 13.695347 6.055422 31 C 4.846152 4.735516 5.331357 12.482889 5.329168 32 H 2.100622 2.150663 6.334481 9.547289 1.081666 33 H 3.230931 2.150410 6.103756 12.181674 3.146732 34 H 3.242905 4.991470 1.871942 8.084206 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859848 8.892860 3.349004 7.722093 8.169669 37 H 6.823200 9.041308 4.066000 5.637483 8.038963 38 H 7.994273 10.234694 5.828123 3.490079 9.040852 39 H 6.579701 8.605895 4.881071 3.490957 7.420453 40 H 5.109494 7.161673 2.511446 5.648274 6.179736 41 H 4.072341 4.328927 4.902363 10.586843 4.387608 42 H 6.988066 5.959720 8.262316 14.807608 6.902117 43 H 6.628160 5.917604 7.425746 14.614082 6.839517 44 H 3.262655 3.967572 4.052662 10.891572 4.125047 45 H 2.527286 4.201077 2.745477 9.134496 3.762566 46 H 5.591100 6.853014 2.959150 9.580234 6.575725 47 H 6.617683 7.836872 3.472865 10.541555 7.684961 48 H 6.028995 6.810043 4.157532 11.270977 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691845 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280565 8.883286 8.850661 8.888980 9.228020 20 C 7.320890 5.299319 5.225561 4.916104 5.463687 21 C 8.295171 6.323288 6.462114 6.129653 6.763748 22 C 9.166418 7.399303 7.522806 7.323883 7.871965 23 C 9.169140 7.597751 7.555083 7.514611 7.902888 24 C 8.297714 6.772566 6.532893 6.569572 6.831099 25 C 7.331458 5.582436 5.284257 5.209782 5.523500 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494184 5.048797 4.347016 5.135727 5.138182 30 C 4.200652 4.366721 3.844401 4.425718 4.666267 31 C 3.552005 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801396 5.821319 34 H 4.364504 2.663455 1.921355 2.472201 3.049020 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697661 37 H 8.534685 6.468534 6.753666 6.299218 7.052492 38 H 9.997849 8.253969 8.482724 8.257847 8.857757 39 H 8.554400 7.242201 6.880393 7.045087 7.164569 40 H 6.797967 5.117173 4.578739 4.582198 4.736002 41 H 3.863584 3.802574 2.722950 3.875164 3.838182 42 H 5.318193 6.093943 5.431337 6.189488 6.109519 43 H 4.864077 5.049450 4.694522 5.099556 5.379663 44 H 2.727919 1.090509 2.193503 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523975 12.809306 9.494952 30 C 5.864784 8.201889 7.933823 12.641657 9.044854 31 C 4.514004 6.830158 6.574579 11.406431 7.713090 32 H 6.758561 7.926612 7.031001 8.800452 7.105328 33 H 5.676883 7.564090 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766954 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839747 42 H 7.644923 10.048574 9.603941 13.824432 10.567569 43 H 6.510079 8.765700 8.639046 13.542101 9.826071 44 H 3.359335 5.080119 4.953219 9.799770 6.063432 45 H 2.559071 3.872507 3.486171 8.044688 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432995 5.596841 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999664 8.949208 7.849424 6.649561 27 C 8.626990 9.520596 9.268620 8.057423 6.989165 28 C 10.013287 10.904900 10.627498 9.395515 8.354352 29 C 10.780205 11.772954 11.622261 10.444061 9.319507 30 C 10.267459 11.363569 11.376868 10.291343 9.073668 31 C 8.911891 10.034650 10.110764 9.076600 7.823987 32 H 7.864961 8.296952 8.020494 7.270366 6.782667 33 H 9.012675 9.970493 10.030217 9.139648 8.090994 34 H 5.029857 5.920568 5.767981 4.661204 3.470829 35 H 6.797952 8.064098 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951588 8.567898 7.305640 6.341106 42 H 11.858773 12.839061 12.658865 11.460854 10.359854 43 H 11.003300 12.152289 12.248396 11.207924 9.956680 44 H 7.009004 8.164332 8.484999 7.726774 6.498038 45 H 5.334349 6.431889 6.740050 6.042482 4.861829 46 H 6.414724 7.393659 7.255679 6.089232 4.861907 47 H 6.811122 7.960443 8.092359 7.110090 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412411 6.187818 6.973157 7.047652 33 H 3.029304 3.508526 3.875989 3.858787 3.417019 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009113 5.062306 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272368 9.073411 10.446793 11.099631 10.461926 38 H 9.975281 10.539638 11.924931 12.764264 12.310582 39 H 8.075297 8.096898 9.379064 10.520093 10.510204 40 H 5.840323 6.067437 7.410470 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977529 4.907887 4.960287 4.030873 45 H 3.453172 4.465112 5.683955 6.108610 5.413787 46 H 3.330038 3.685500 4.786099 5.491257 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207621 3.966949 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936072 0.000000 35 H 2.822180 7.099968 4.713913 3.478381 0.000000 36 H 7.829333 8.731688 8.488292 5.171523 5.219350 37 H 9.082471 8.325348 9.186817 5.558741 6.815430 38 H 10.966873 9.045839 10.806716 6.942829 8.936763 39 H 9.374319 7.323486 9.420898 4.961548 8.060676 40 H 7.073792 6.435407 7.515609 2.703075 5.604244 41 H 3.371247 5.057727 4.093722 3.176217 4.531419 42 H 3.392061 7.730288 4.620841 6.934220 6.071493 43 H 2.137772 7.852111 3.940480 6.552809 4.572805 44 H 2.797302 5.163312 2.684344 3.641834 2.564981 45 H 4.096393 4.613531 3.793066 2.552806 3.055599 46 H 4.260119 7.310131 6.158548 2.615642 3.063795 47 H 4.433352 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765029 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732042 9.991645 7.243299 5.377511 42 H 11.087154 12.184154 13.834853 11.494654 9.442902 43 H 9.714901 11.114563 13.068598 11.478559 9.188262 44 H 5.966034 7.011604 8.965296 8.253393 6.074677 45 H 4.771269 5.428280 7.243945 6.627368 4.575181 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011858 8.900492 7.515380 5.117026 48 H 6.732081 8.111646 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956898 4.509775 0.000000 45 H 4.539678 7.164237 6.067640 1.773169 0.000000 46 H 3.523847 6.455174 6.092781 4.758809 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844896 48 H 3.563077 5.188438 4.586213 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678185475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134122590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000003 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2789 2670. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000223 -0.000003016 -0.000001849 2 9 -0.000000530 -0.000001570 -0.000001014 3 9 0.000002153 0.000002633 0.000001279 4 8 0.000000583 0.000000838 0.000000183 5 7 -0.000002074 0.000000759 0.000000772 6 7 -0.000002107 0.000001309 0.000001375 7 7 -0.000002847 0.000002082 0.000001846 8 7 0.000000400 -0.000000926 -0.000000600 9 7 0.000000071 0.000001990 0.000001194 10 6 -0.000002775 0.000002363 0.000001952 11 6 -0.000002386 0.000001228 0.000001196 12 6 -0.000001439 -0.000000409 0.000000031 13 6 0.000000192 -0.000000151 -0.000000113 14 6 0.000000752 -0.000001342 -0.000000953 15 6 0.000002296 -0.000001073 -0.000001087 16 6 0.000000338 -0.000001662 -0.000001142 17 6 -0.000000372 -0.000002530 -0.000001614 18 6 0.000000031 -0.000001402 -0.000000813 19 6 0.000000337 0.000001277 0.000001039 20 6 0.000000029 -0.000000661 -0.000000396 21 6 -0.000000726 -0.000001013 -0.000000686 22 6 -0.000000704 -0.000000375 -0.000000100 23 6 -0.000000043 0.000000747 0.000000422 24 6 0.000000797 0.000001100 0.000000423 25 6 0.000000703 0.000000413 0.000000110 26 6 0.000000568 0.000000147 0.000000060 27 6 0.000001229 0.000001238 0.000000555 28 6 0.000001365 0.000001598 0.000000816 29 6 0.000001149 0.000000861 0.000000341 30 6 0.000000497 -0.000000225 -0.000000222 31 6 0.000000077 -0.000000490 -0.000000406 32 1 -0.000003015 0.000003041 0.000002466 33 1 -0.000002297 0.000000705 0.000000876 34 1 0.000000552 0.000000402 0.000000234 35 1 0.000000354 -0.000001996 -0.000001328 36 1 -0.000000662 -0.000003150 -0.000001876 37 1 -0.000001286 -0.000001885 -0.000000973 38 1 -0.000001214 -0.000000691 -0.000000188 39 1 0.000001395 0.000001907 0.000001000 40 1 0.000001323 0.000000708 0.000000217 41 1 0.000001457 0.000001835 0.000000933 42 1 0.000001361 0.000001143 0.000000503 43 1 0.000000146 -0.000000816 -0.000000540 44 1 -0.000001817 -0.000001042 -0.000000305 45 1 -0.000001691 -0.000000566 -0.000000046 46 1 0.000002728 -0.000000436 -0.000000761 47 1 0.000002726 -0.000001940 -0.000001726 48 1 0.000002601 -0.000000955 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000048 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.09D-11 DEPred=-7.28D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.93626438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58915 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47955 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65990 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.509654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984255 6.706264 2 9 0 -2.014385 10.796715 2.824218 3 9 0 2.463644 9.476477 0.054200 4 8 0 1.049207 8.394196 4.507268 5 7 0 1.083063 11.159947 5.095567 6 7 0 2.108615 10.875457 5.924727 7 7 0 2.701041 12.489819 4.454085 8 7 0 -0.529425 7.361497 6.476582 9 7 0 3.814997 4.264343 11.912643 10 6 0 3.051117 11.699790 5.501898 11 6 0 1.454255 12.114839 4.224516 12 6 0 -0.144477 10.404085 5.144579 13 6 0 -0.084108 9.167652 4.204793 14 6 0 -1.387658 8.321988 4.372565 15 6 0 -1.376607 7.099724 3.447348 16 6 0 -1.519675 7.874208 5.800051 17 6 0 -2.201418 7.296704 8.061926 18 6 0 -0.888164 7.035728 7.764613 19 6 0 3.016106 4.736554 11.211095 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089851 6.417353 10.052415 22 6 0 0.857278 5.852921 10.892014 23 6 0 2.034548 5.316104 10.349398 24 6 0 2.251877 5.351112 8.964620 25 6 0 1.295170 5.914852 8.134209 26 6 0 0.062804 9.644539 2.768817 27 6 0 1.203593 9.323565 2.033326 28 6 0 1.350490 9.800575 0.738714 29 6 0 0.394073 10.599763 0.128404 30 6 0 -0.749447 10.926330 0.851616 31 6 0 -0.894093 10.448234 2.145017 32 1 0 4.024331 11.735894 5.972589 33 1 0 0.793086 12.501582 3.462204 34 1 0 0.850103 7.942038 5.352280 35 1 0 -2.242515 8.956699 4.125367 36 1 0 -2.739548 7.104390 8.979595 37 1 0 -0.985680 6.851913 10.484636 38 1 0 0.697496 5.832492 11.965098 39 1 0 3.163856 4.934737 8.549109 40 1 0 1.454590 5.937105 7.061525 41 1 0 1.972573 8.706204 2.480967 42 1 0 0.543270 10.955759 -0.885245 43 1 0 -1.529943 11.547876 0.425555 44 1 0 -0.974898 11.057103 4.874064 45 1 0 -0.276492 10.078916 6.177716 46 1 0 -0.498331 6.482901 3.651047 47 1 0 -2.273692 6.494700 3.601348 48 1 0 -1.346458 7.412720 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241504 4.796017 0.000000 5 N 5.414207 3.858128 5.491399 2.827830 0.000000 6 N 5.917882 5.159310 6.045352 3.047653 1.349146 7 N 7.604106 5.268616 5.338125 4.416505 2.190414 8 N 2.553794 5.229301 7.394497 2.727038 4.351498 9 N 9.344855 12.619551 13.023639 8.918793 10.073993 10 C 7.198379 5.800415 5.913176 3.990474 2.080810 11 C 6.559015 3.966074 5.036999 3.753292 1.344743 12 C 4.052467 3.005793 5.794369 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900309 2.441652 3.831606 15 C 3.744808 3.802999 5.648888 2.946805 5.025138 16 C 1.735294 4.200163 7.172789 2.922470 4.250485 17 C 1.714943 6.302273 9.520393 4.940308 5.874669 18 C 2.541743 6.310380 8.754561 4.026057 5.293271 19 C 8.184123 11.505264 12.134595 7.885958 9.077241 20 C 3.979970 7.583787 9.424358 4.683586 5.987965 21 C 4.700469 8.667726 10.763033 5.996166 6.959760 22 C 6.075080 9.888219 11.539878 6.874583 7.862207 23 C 6.759610 10.151813 11.112332 6.676528 7.915716 24 C 6.290314 9.249871 9.821357 5.529444 7.076599 25 C 4.973015 7.936104 8.907135 4.400266 6.065422 26 C 5.254803 2.375983 3.627868 2.357660 2.958236 27 C 6.423555 3.626439 2.351181 2.647254 3.572695 28 C 7.602491 4.082157 1.346370 4.033693 4.571825 29 C 7.848439 3.620342 2.355929 4.946532 5.045912 30 C 6.926561 2.346919 3.614125 4.796942 4.628585 31 C 5.593914 1.355657 4.073110 3.684524 3.622352 32 H 7.993148 6.874619 6.524419 4.708023 3.122810 33 H 6.729277 3.345966 4.853506 4.245984 2.133530 34 H 4.077172 4.769232 5.746971 0.978843 3.236527 35 H 2.858949 2.265103 6.244398 3.361204 4.105492 36 H 2.451056 7.214415 10.600126 6.001663 6.793052 37 H 4.426903 8.677656 11.295139 6.499871 7.202840 38 H 6.776671 10.749582 12.580437 7.893368 8.701775 39 H 7.115665 9.692851 9.658218 5.725039 7.416865 40 H 4.911201 7.321501 7.915046 3.567332 5.592951 41 H 6.561677 4.514852 2.593004 2.248522 3.694350 42 H 8.887260 4.508548 2.599744 5.991392 6.008593 43 H 7.368475 2.559787 4.514127 5.766983 5.365381 44 H 4.108769 2.313051 6.128054 3.364909 2.072401 45 H 3.472709 3.844666 6.735631 2.717748 2.046475 46 H 4.221851 4.646619 5.538240 2.604042 5.144143 47 H 3.518552 4.379327 6.626885 3.933247 5.938436 48 H 4.646063 3.475217 4.927559 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428511 6.389529 0.000000 9 N 9.081504 11.159276 7.616898 0.000000 10 C 1.321597 1.358164 5.708859 9.847185 0.000000 11 C 2.203400 1.322040 5.621480 11.238803 2.086609 12 C 2.430482 3.595002 3.343614 9.958944 3.466748 13 C 3.268455 4.342349 2.936243 9.932593 4.233655 14 C 4.599275 5.839086 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327312 6.707199 16 C 4.710363 6.397651 1.304286 8.879957 5.967923 17 C 5.995955 8.001191 2.305011 7.760186 7.316422 18 C 5.206667 7.320457 1.376170 6.856126 6.510859 19 C 8.152015 10.289293 6.471223 1.163349 9.004599 20 C 5.574115 7.803882 2.454857 5.389471 6.796548 21 C 6.461095 8.718097 3.724408 4.831536 7.647027 22 C 7.173956 9.428404 4.867729 3.509041 8.249373 23 C 7.105604 9.309195 5.075066 2.592284 8.079797 24 C 6.307127 8.456228 4.238823 3.509310 7.275640 25 C 5.491002 7.664853 2.858261 4.832212 6.593778 26 C 3.957306 4.230371 4.394376 11.253223 4.541343 27 C 4.286075 4.257651 5.157090 11.402459 4.592470 28 C 5.350220 4.781214 6.512013 12.711427 5.402506 29 C 6.050869 5.254135 7.185999 13.809727 6.094619 30 C 5.823020 5.227633 6.663084 13.695348 6.055381 31 C 4.846131 4.735489 5.331358 12.482891 5.329139 32 H 2.100622 2.150663 6.334513 9.547363 1.081666 33 H 3.230931 2.150410 6.103767 12.181707 3.146732 34 H 3.242914 4.991497 1.871944 8.084207 4.357470 35 H 5.084453 6.085207 3.317764 10.924895 6.118980 36 H 6.859872 8.892867 3.349003 7.722092 8.169692 37 H 6.823220 9.041318 4.065999 5.637484 8.038987 38 H 7.994300 10.234721 5.828122 3.490079 9.040889 39 H 6.579747 8.605968 4.881071 3.490957 7.420522 40 H 5.109538 7.161735 2.511447 5.648275 6.179796 41 H 4.072303 4.328927 4.902363 10.586840 4.387578 42 H 6.988024 5.959679 8.262317 14.807606 6.902063 43 H 6.628133 5.917562 7.425748 14.614084 6.839477 44 H 3.262658 3.967567 4.052655 10.891569 4.125048 45 H 2.527293 4.201078 2.745481 9.134492 3.762570 46 H 5.591094 6.853022 2.959146 9.580228 6.575725 47 H 6.617683 7.836873 3.472862 10.541549 7.684961 48 H 6.028982 6.810038 4.157530 11.270972 6.880162 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413827 2.953149 2.505733 1.501883 2.481030 17 C 7.162687 4.732624 4.781309 3.914690 4.691849 18 C 6.619409 4.331683 4.226573 3.661959 4.345279 19 C 10.280601 8.883288 8.850662 8.888980 9.228016 20 C 7.320910 5.299318 5.225561 4.916103 5.463685 21 C 8.295180 6.323280 6.462109 6.129652 6.763748 22 C 9.166435 7.399298 7.522803 7.323881 7.871964 23 C 9.169172 7.597753 7.555084 7.514610 7.902884 24 C 8.297758 6.772574 6.532897 6.569572 6.831093 25 C 7.331497 5.582444 5.284262 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557437 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784198 4.697697 29 C 4.494171 5.048796 4.347016 5.135731 5.138187 30 C 4.200632 4.366723 3.844402 4.425720 4.666270 31 C 3.551989 3.092127 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552553 33 H 1.080664 2.847614 3.526470 4.801396 5.821328 34 H 4.364530 2.663457 1.921355 2.472200 3.049016 35 H 4.863105 2.745084 2.170146 1.093045 2.158209 36 H 8.081049 5.685923 5.840132 4.953269 5.697665 37 H 8.534681 6.468520 6.753658 6.299216 7.052493 38 H 9.997859 8.253960 8.482719 8.257846 8.857757 39 H 8.554455 7.242214 6.880401 7.045088 7.164561 40 H 6.798016 5.117188 4.578749 4.582199 4.735994 41 H 3.863601 3.802570 2.722949 3.875166 3.838187 42 H 5.318178 6.093942 5.431337 6.189491 6.109525 43 H 4.864051 5.049452 4.694523 5.099558 5.379665 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309903 1.091116 2.181705 2.753191 4.188168 46 H 5.988337 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451200 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202077 6.705110 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129101 8.515565 7.875228 11.751143 8.693059 29 C 6.577132 8.977056 8.523976 12.809306 9.494952 30 C 5.864786 8.201889 7.933824 12.641659 9.044854 31 C 4.514005 6.830157 6.574579 11.406433 7.713091 32 H 6.758579 7.926645 7.031040 8.800524 7.105379 33 H 5.676881 7.564076 7.156317 11.192979 8.008640 34 H 2.412663 4.131635 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746886 2.727970 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673117 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644926 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765700 8.639047 13.542103 9.826072 44 H 3.359323 5.080099 4.953206 9.799766 6.063422 45 H 2.559077 3.872505 3.486170 8.044684 4.415592 46 H 2.756284 4.797774 4.168815 8.517941 5.050220 47 H 2.702939 4.532680 4.420992 9.432989 5.596839 48 H 3.435156 5.726847 5.396892 10.189278 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949209 7.849429 6.649566 27 C 8.626984 9.520591 9.268618 8.057426 6.989169 28 C 10.013281 10.904895 10.627496 9.395517 8.354356 29 C 10.780201 11.772951 11.622260 10.444064 9.319511 30 C 10.267456 11.363566 11.376869 10.291348 9.073673 31 C 8.911888 10.034648 10.110765 9.076605 7.823992 32 H 7.865009 8.297008 8.020562 7.270439 6.782732 33 H 9.012674 9.970501 10.030243 9.139686 8.091028 34 H 5.029855 5.920567 5.767983 4.661208 3.470835 35 H 6.797951 8.064097 8.383661 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567895 7.305642 6.341109 42 H 11.858768 12.839057 12.658864 11.460857 10.359858 43 H 11.003298 12.152288 12.248398 11.207929 9.956685 44 H 7.008987 8.164318 8.484994 7.726775 6.498038 45 H 5.334339 6.431880 6.740046 6.042484 4.861833 46 H 6.414723 7.393656 7.255674 6.089224 4.861900 47 H 6.811124 7.960443 8.092354 7.110081 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507415 5.412365 6.187757 6.973096 7.047604 33 H 3.029322 3.508561 3.876021 3.858802 3.417015 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271815 8.289978 9.586967 10.019021 9.199553 37 H 8.272360 9.073402 10.446784 11.099624 10.461920 38 H 9.975276 10.539631 11.924923 12.764258 12.310578 39 H 8.075304 8.096905 9.379070 10.520099 10.510211 40 H 5.840332 6.067446 7.410478 8.422188 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907893 4.960296 4.030883 45 H 3.453172 4.465106 5.683950 6.108610 5.413792 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748966 5.679628 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363904 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985364 4.936100 0.000000 35 H 2.822181 7.099966 4.713900 3.478382 0.000000 36 H 7.829333 8.731722 8.488273 5.171523 5.219350 37 H 9.082465 8.325386 9.186801 5.558736 6.815428 38 H 10.966870 9.045892 10.806716 6.942826 8.936762 39 H 9.374327 7.323566 9.420950 4.961555 8.060678 40 H 7.073801 6.435473 7.515654 2.703087 5.604245 41 H 3.371247 5.057684 4.093765 3.176213 4.531420 42 H 3.392062 7.730220 4.620854 6.934218 6.071497 43 H 2.137771 7.852064 3.940464 6.552809 4.572807 44 H 2.797311 5.163314 2.684332 3.641833 2.564975 45 H 4.096400 4.613538 3.793061 2.552804 3.055611 46 H 4.260120 7.310128 6.158567 2.615636 3.063795 47 H 4.433353 8.529830 6.745896 3.862466 2.517341 48 H 3.079646 7.765012 5.621520 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732032 9.991636 7.243305 5.377521 42 H 11.087155 12.184147 13.834846 11.494660 9.442910 43 H 9.714901 11.114558 13.068594 11.478567 9.188269 44 H 5.966012 7.011580 8.965279 8.253400 6.074683 45 H 4.771266 5.428265 7.243933 6.627374 4.575190 46 H 5.814011 6.860876 8.424754 6.308679 3.967764 47 H 5.432705 7.011863 8.900494 7.515368 5.117013 48 H 6.732085 8.111646 9.907444 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956908 4.509786 0.000000 45 H 4.539668 7.164236 6.067647 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758804 4.400523 47 H 4.916987 6.925737 6.014433 4.911434 4.844903 48 H 3.563081 5.188444 4.586215 4.420222 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676962888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132899739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000007 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000221 -0.000003011 -0.000001916 2 9 -0.000000456 -0.000001620 -0.000000817 3 9 0.000002079 0.000002629 0.000001311 4 8 0.000000668 0.000000641 0.000000591 5 7 -0.000001969 0.000000646 0.000000887 6 7 -0.000002413 0.000001545 0.000001232 7 7 -0.000002796 0.000002285 0.000001940 8 7 0.000000465 -0.000000862 -0.000000678 9 7 0.000000157 0.000001957 0.000001247 10 6 -0.000002661 0.000002216 0.000001956 11 6 -0.000002390 0.000000999 0.000001072 12 6 -0.000001408 -0.000000281 0.000000028 13 6 0.000000068 -0.000000189 -0.000000151 14 6 0.000000774 -0.000001238 -0.000000982 15 6 0.000002297 -0.000001218 -0.000001208 16 6 0.000000419 -0.000001576 -0.000001051 17 6 -0.000000343 -0.000002576 -0.000001489 18 6 0.000000015 -0.000001368 -0.000000974 19 6 -0.000000025 0.000001456 0.000000796 20 6 0.000000023 -0.000000697 -0.000000481 21 6 -0.000000657 -0.000001109 -0.000000445 22 6 -0.000000705 -0.000000367 -0.000000124 23 6 0.000000155 0.000000671 0.000000380 24 6 0.000000808 0.000001086 0.000000617 25 6 0.000000799 0.000000416 0.000000144 26 6 0.000000427 0.000000222 -0.000000032 27 6 0.000001113 0.000001287 0.000000630 28 6 0.000001577 0.000001565 0.000000672 29 6 0.000001092 0.000000872 0.000000352 30 6 0.000000401 -0.000000205 -0.000000208 31 6 0.000000235 -0.000000593 -0.000000324 32 1 -0.000002988 0.000003064 0.000002506 33 1 -0.000002287 0.000000686 0.000000837 34 1 0.000000551 0.000000513 0.000000135 35 1 0.000000354 -0.000001963 -0.000001330 36 1 -0.000000742 -0.000003140 -0.000001884 37 1 -0.000001302 -0.000001895 -0.000000959 38 1 -0.000001241 -0.000000687 -0.000000229 39 1 0.000001369 0.000001942 0.000000971 40 1 0.000001342 0.000000698 0.000000210 41 1 0.000001451 0.000001859 0.000000887 42 1 0.000001373 0.000001150 0.000000462 43 1 0.000000166 -0.000000809 -0.000000554 44 1 -0.000001856 -0.000001002 -0.000000337 45 1 -0.000001728 -0.000000695 -0.000000145 46 1 0.000002692 -0.000000423 -0.000000762 47 1 0.000002727 -0.000001914 -0.000001711 48 1 0.000002592 -0.000000963 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000053 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= 8.64D-12 DEPred=-8.51D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.57968751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -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 0.000020 0.000004 NO Predicted change in Energy=-9.318594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706259 2 9 0 -2.014386 10.796721 2.824222 3 9 0 2.463625 9.476467 0.054183 4 8 0 1.049205 8.394200 4.507265 5 7 0 1.083069 11.159938 5.095576 6 7 0 2.108600 10.875451 5.924762 7 7 0 2.701074 12.489787 4.454112 8 7 0 -0.529423 7.361503 6.476579 9 7 0 3.815006 4.264363 11.912644 10 6 0 3.051118 11.699770 5.501943 11 6 0 1.454289 12.114814 4.224518 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084110 9.167655 4.204789 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201419 7.296697 8.061920 18 6 0 -0.888163 7.035729 7.764609 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251889 5.351137 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203583 9.323562 2.033316 28 6 0 1.350476 9.800570 0.738702 29 6 0 0.394058 10.599760 0.128396 30 6 0 -0.749457 10.926332 0.851613 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024323 11.735873 5.972656 33 1 0 0.793141 12.501552 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125366 36 1 0 -2.739551 7.104379 8.979587 37 1 0 -0.985691 6.851892 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163875 4.934774 8.549110 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972564 8.706199 2.480953 42 1 0 0.543250 10.955754 -0.885254 43 1 0 -1.529954 11.547879 0.425555 44 1 0 -0.974892 11.057113 4.874051 45 1 0 -0.276506 10.078920 6.177709 46 1 0 -0.498335 6.482903 3.651042 47 1 0 -2.273697 6.494705 3.601347 48 1 0 -1.346464 7.412724 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414208 3.858135 5.491416 2.827820 0.000000 6 N 5.917866 5.159317 6.045403 3.047659 1.349146 7 N 7.604109 5.268640 5.338150 4.416484 2.190414 8 N 2.553794 5.229297 7.394497 2.727036 4.351484 9 N 9.344855 12.619545 13.023646 8.918791 10.073969 10 C 7.198368 5.800433 5.913232 3.990468 2.080810 11 C 6.559026 3.966095 5.036996 3.753267 1.344743 12 C 4.052474 3.005785 5.794374 2.422953 1.442423 13 C 4.016680 2.878505 4.879944 1.405037 2.474874 14 C 2.853981 2.985705 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200161 7.172787 2.922469 4.250478 17 C 1.714943 6.302272 9.520393 4.940308 5.874666 18 C 2.541743 6.310377 8.754562 4.026056 5.293260 19 C 8.184123 11.505259 12.134601 7.885956 9.077217 20 C 3.979970 7.583783 9.424361 4.683585 5.987948 21 C 4.700469 8.667725 10.763041 5.996170 6.959753 22 C 6.075079 9.888217 11.539886 6.874585 7.862195 23 C 6.759611 10.151807 11.112337 6.676526 7.915694 24 C 6.290315 9.249864 9.821357 5.529438 7.076568 25 C 4.973016 7.936097 8.907134 4.400259 6.065393 26 C 5.254804 2.375982 3.627868 2.357662 2.958245 27 C 6.423555 3.626439 2.351181 2.647258 3.572707 28 C 7.602490 4.082157 1.346369 4.033697 4.571841 29 C 7.848437 3.620342 2.355929 4.946535 5.045930 30 C 6.926560 2.346919 3.614125 4.796944 4.628601 31 C 5.593914 1.355657 4.073110 3.684525 3.622364 32 H 7.993129 6.874638 6.524493 4.708022 3.122810 33 H 6.729301 3.345990 4.853467 4.245951 2.133529 34 H 4.077171 4.769228 5.746976 0.978843 3.236512 35 H 2.858949 2.265102 6.244394 3.361204 4.105493 36 H 2.451056 7.214414 10.600127 6.001664 6.793050 37 H 4.426902 8.677658 11.295150 6.499878 7.202843 38 H 6.776670 10.749581 12.580448 7.893372 8.701769 39 H 7.115666 9.692840 9.658215 5.725029 7.416827 40 H 4.911202 7.321491 7.915039 3.567319 5.592913 41 H 6.561677 4.514852 2.593004 2.248527 3.694359 42 H 8.887257 4.508549 2.599744 5.991396 6.008613 43 H 7.368473 2.559788 4.514127 5.766985 5.365397 44 H 4.108790 2.313039 6.128048 3.364909 2.072402 45 H 3.472706 3.844650 6.735639 2.717752 2.046474 46 H 4.221845 4.646619 5.538234 2.604046 5.144140 47 H 3.518543 4.379328 6.626877 3.933249 5.938434 48 H 4.646058 3.475219 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389506 0.000000 9 N 9.081467 11.159218 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847126 0.000000 11 C 2.203400 1.322040 5.621464 11.238765 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342346 2.936242 9.932592 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707202 16 C 4.710348 6.397641 1.304286 8.879957 5.967908 17 C 5.995931 8.001181 2.305011 7.760186 7.316398 18 C 5.206639 7.320435 1.376170 6.856126 6.510828 19 C 8.151978 10.289239 6.471223 1.163349 9.004542 20 C 5.574082 7.803848 2.454857 5.389471 6.796507 21 C 6.461068 8.718073 3.724409 4.831536 7.646992 22 C 7.173926 9.428371 4.867730 3.509041 8.249331 23 C 7.105567 9.309146 5.075066 2.592284 8.079743 24 C 6.307084 8.456168 4.238823 3.509310 7.275578 25 C 5.490960 7.664799 2.858261 4.832212 6.593722 26 C 3.957330 4.230385 4.394374 11.253223 4.541368 27 C 4.286114 4.257665 5.157090 11.402462 4.592508 28 C 5.350265 4.781241 6.512012 12.711430 5.402556 29 C 6.050911 5.254174 7.185997 13.809729 6.094670 30 C 5.823051 5.227672 6.663082 13.695347 6.055423 31 C 4.846153 4.735517 5.331356 12.482889 5.329168 32 H 2.100622 2.150663 6.334481 9.547289 1.081666 33 H 3.230931 2.150410 6.103756 12.181674 3.146732 34 H 3.242905 4.991470 1.871942 8.084206 4.357451 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859847 8.892859 3.349004 7.722093 8.169668 37 H 6.823200 9.041308 4.066001 5.637483 8.038963 38 H 7.994274 10.234694 5.828123 3.490079 9.040852 39 H 6.579700 8.605895 4.881071 3.490957 7.420452 40 H 5.109493 7.161673 2.511446 5.648274 6.179735 41 H 4.072343 4.328928 4.902364 10.586845 4.387610 42 H 6.988068 5.959722 8.262316 14.807609 6.902119 43 H 6.628160 5.917605 7.425745 14.614082 6.839518 44 H 3.262654 3.967572 4.052663 10.891573 4.125047 45 H 2.527286 4.201077 2.745477 9.134496 3.762565 46 H 5.591099 6.853014 2.959150 9.580234 6.575725 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028995 6.810044 4.157532 11.270977 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691845 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280565 8.883286 8.850661 8.888981 9.228020 20 C 7.320890 5.299319 5.225561 4.916104 5.463686 21 C 8.295171 6.323288 6.462114 6.129654 6.763748 22 C 9.166419 7.399304 7.522807 7.323883 7.871965 23 C 9.169140 7.597751 7.555083 7.514611 7.902888 24 C 8.297714 6.772566 6.532893 6.569572 6.831099 25 C 7.331457 5.582436 5.284257 5.209782 5.523500 26 C 3.187096 2.502823 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494185 5.048797 4.347016 5.135727 5.138182 30 C 4.200652 4.366721 3.844401 4.425717 4.666267 31 C 3.552005 3.092124 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364504 2.663455 1.921355 2.472201 3.049020 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697661 37 H 8.534686 6.468535 6.753667 6.299219 7.052492 38 H 9.997850 8.253970 8.482725 8.257848 8.857757 39 H 8.554400 7.242201 6.880393 7.045087 7.164569 40 H 6.797966 5.117173 4.578739 4.582198 4.736002 41 H 3.863584 3.802575 2.722950 3.875165 3.838182 42 H 5.318194 6.093943 5.431337 6.189487 6.109519 43 H 4.864077 5.049449 4.694522 5.099555 5.379663 44 H 2.727920 1.090509 2.193503 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515927 10.419087 7.308476 28 C 6.129099 8.515566 7.875228 11.751146 8.693061 29 C 6.577130 8.977056 8.523975 12.809308 9.494953 30 C 5.864784 8.201888 7.933823 12.641658 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758560 7.926611 7.031000 8.800452 7.105328 33 H 5.676883 7.564090 7.156315 11.192950 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110276 6.236285 9.646881 6.839748 42 H 7.644923 10.048574 9.603941 13.824433 10.567570 43 H 6.510078 8.765699 8.639045 13.542101 9.826070 44 H 3.359335 5.080119 4.953219 9.799771 6.063433 45 H 2.559070 3.872507 3.486171 8.044689 4.415596 46 H 2.756284 4.797770 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849424 6.649561 27 C 8.626991 9.520597 9.268621 8.057424 6.989166 28 C 10.013288 10.904901 10.627499 9.395516 8.354353 29 C 10.780206 11.772955 11.622262 10.444062 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911891 10.034650 10.110764 9.076600 7.823987 32 H 7.864960 8.296952 8.020493 7.270366 6.782667 33 H 9.012675 9.970494 10.030217 9.139647 8.090994 34 H 5.029858 5.920568 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951590 8.567899 7.305641 6.341107 42 H 11.858773 12.839062 12.658866 11.460855 10.359855 43 H 11.003300 12.152289 12.248396 11.207924 9.956680 44 H 7.009005 8.164333 8.485000 7.726774 6.498038 45 H 5.334350 6.431889 6.740050 6.042482 4.861829 46 H 6.414723 7.393658 7.255679 6.089231 4.861907 47 H 6.811121 7.960443 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412413 6.187821 6.973159 7.047653 33 H 3.029304 3.508526 3.875989 3.858787 3.417019 34 H 3.192591 3.612348 4.998958 5.878807 5.632100 35 H 2.761855 4.048069 5.009112 5.062305 4.101965 36 H 7.271817 8.289980 9.586968 10.019021 9.199552 37 H 8.272368 9.073412 10.446794 11.099631 10.461926 38 H 9.975282 10.539640 11.924932 12.764265 12.310582 39 H 8.075297 8.096899 9.379065 10.520094 10.510204 40 H 5.840323 6.067437 7.410470 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977529 4.907886 4.960286 4.030872 45 H 3.453172 4.465112 5.683955 6.108610 5.413786 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009214 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936072 0.000000 35 H 2.822179 7.099968 4.713913 3.478381 0.000000 36 H 7.829333 8.731687 8.488292 5.171523 5.219350 37 H 9.082471 8.325348 9.186818 5.558741 6.815430 38 H 10.966873 9.045839 10.806717 6.942829 8.936763 39 H 9.374319 7.323485 9.420897 4.961548 8.060676 40 H 7.073792 6.435406 7.515608 2.703075 5.604244 41 H 3.371247 5.057729 4.093722 3.176218 4.531418 42 H 3.392061 7.730290 4.620841 6.934221 6.071492 43 H 2.137772 7.852112 3.940481 6.552809 4.572804 44 H 2.797301 5.163312 2.684344 3.641834 2.564981 45 H 4.096393 4.613531 3.793066 2.552806 3.055598 46 H 4.260120 7.310131 6.158548 2.615642 3.063795 47 H 4.433352 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765029 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732043 9.991647 7.243300 5.377512 42 H 11.087153 12.184155 13.834854 11.494655 9.442903 43 H 9.714900 11.114563 13.068598 11.478560 9.188262 44 H 5.966034 7.011605 8.965297 8.253393 6.074676 45 H 4.771269 5.428281 7.243946 6.627368 4.575181 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011857 8.900491 7.515380 5.117026 48 H 6.732081 8.111646 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956898 4.509774 0.000000 45 H 4.539679 7.164237 6.067639 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758809 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844896 48 H 3.563076 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678077850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134014967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000008 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000195 -0.000003022 -0.000001845 2 9 -0.000000569 -0.000001550 -0.000001045 3 9 0.000002143 0.000002636 0.000001287 4 8 0.000000588 0.000000882 0.000000112 5 7 -0.000002129 0.000000730 0.000000681 6 7 -0.000002054 0.000001320 0.000001460 7 7 -0.000002874 0.000001992 0.000001818 8 7 0.000000426 -0.000000904 -0.000000631 9 7 0.000000134 0.000001954 0.000001250 10 6 -0.000002768 0.000002404 0.000001929 11 6 -0.000002338 0.000001339 0.000001250 12 6 -0.000001447 -0.000000456 0.000000027 13 6 0.000000183 -0.000000147 -0.000000090 14 6 0.000000745 -0.000001358 -0.000000936 15 6 0.000002292 -0.000001075 -0.000001072 16 6 0.000000288 -0.000001678 -0.000001171 17 6 -0.000000402 -0.000002515 -0.000001631 18 6 -0.000000006 -0.000001416 -0.000000781 19 6 0.000000016 0.000001465 0.000000753 20 6 0.000000036 -0.000000660 -0.000000396 21 6 -0.000000715 -0.000001029 -0.000000610 22 6 -0.000000503 -0.000000466 -0.000000171 23 6 0.000000066 0.000000683 0.000000534 24 6 0.000000778 0.000001082 0.000000642 25 6 0.000000780 0.000000376 0.000000106 26 6 0.000000606 0.000000128 0.000000095 27 6 0.000001244 0.000001228 0.000000551 28 6 0.000001351 0.000001609 0.000000810 29 6 0.000001152 0.000000851 0.000000357 30 6 0.000000511 -0.000000229 -0.000000236 31 6 0.000000074 -0.000000459 -0.000000434 32 1 -0.000003022 0.000003035 0.000002463 33 1 -0.000002301 0.000000697 0.000000883 34 1 0.000000547 0.000000398 0.000000244 35 1 0.000000355 -0.000002008 -0.000001317 36 1 -0.000000653 -0.000003150 -0.000001873 37 1 -0.000001304 -0.000001870 -0.000000980 38 1 -0.000001235 -0.000000674 -0.000000229 39 1 0.000001354 0.000001928 0.000000985 40 1 0.000001310 0.000000714 0.000000195 41 1 0.000001463 0.000001826 0.000000946 42 1 0.000001359 0.000001141 0.000000512 43 1 0.000000146 -0.000000818 -0.000000537 44 1 -0.000001802 -0.000001039 -0.000000300 45 1 -0.000001684 -0.000000562 -0.000000031 46 1 0.000002727 -0.000000437 -0.000000762 47 1 0.000002725 -0.000001945 -0.000001729 48 1 0.000002600 -0.000000953 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000062 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= 2.09D-11 DEPred=-9.32D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.79303769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000021 0.000004 NO Predicted change in Energy=-1.123432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995450 7.984255 6.706265 2 9 0 -2.014385 10.796715 2.824217 3 9 0 2.463646 9.476478 0.054202 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083062 11.159947 5.095567 6 7 0 2.108615 10.875457 5.924725 7 7 0 2.701039 12.489820 4.454083 8 7 0 -0.529425 7.361497 6.476582 9 7 0 3.814997 4.264342 11.912642 10 6 0 3.051116 11.699791 5.501895 11 6 0 1.454253 12.114840 4.224516 12 6 0 -0.144477 10.404085 5.144580 13 6 0 -0.084108 9.167652 4.204794 14 6 0 -1.387658 8.321987 4.372565 15 6 0 -1.376607 7.099724 3.447348 16 6 0 -1.519675 7.874208 5.800051 17 6 0 -2.201418 7.296704 8.061926 18 6 0 -0.888164 7.035728 7.764613 19 6 0 3.016106 4.736554 11.211094 20 6 0 0.111774 6.450662 8.664175 21 6 0 -0.089850 6.417354 10.052415 22 6 0 0.857279 5.852922 10.892014 23 6 0 2.034548 5.316103 10.349398 24 6 0 2.251876 5.351110 8.964619 25 6 0 1.295169 5.914850 8.134209 26 6 0 0.062804 9.644539 2.768817 27 6 0 1.203593 9.323565 2.033327 28 6 0 1.350492 9.800576 0.738715 29 6 0 0.394075 10.599763 0.128404 30 6 0 -0.749445 10.926330 0.851616 31 6 0 -0.894093 10.448234 2.145016 32 1 0 4.024332 11.735895 5.972585 33 1 0 0.793082 12.501583 3.462205 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242516 8.956699 4.125367 36 1 0 -2.739548 7.104390 8.979595 37 1 0 -0.985678 6.851916 10.484636 38 1 0 0.697499 5.832495 11.965098 39 1 0 3.163854 4.934733 8.549108 40 1 0 1.454588 5.937101 7.061524 41 1 0 1.972574 8.706204 2.480969 42 1 0 0.543272 10.955759 -0.885245 43 1 0 -1.529942 11.547875 0.425554 44 1 0 -0.974899 11.057102 4.874065 45 1 0 -0.276491 10.078916 6.177717 46 1 0 -0.498331 6.482901 3.651047 47 1 0 -2.273692 6.494700 3.601348 48 1 0 -1.346458 7.412721 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796017 0.000000 5 N 5.414207 3.858128 5.491397 2.827830 0.000000 6 N 5.917883 5.159310 6.045348 3.047653 1.349146 7 N 7.604106 5.268614 5.338121 4.416506 2.190414 8 N 2.553794 5.229302 7.394497 2.727038 4.351499 9 N 9.344855 12.619551 13.023637 8.918792 10.073994 10 C 7.198380 5.800415 5.913172 3.990474 2.080810 11 C 6.559014 3.966073 5.036998 3.753293 1.344743 12 C 4.052466 3.005794 5.794369 2.422953 1.442423 13 C 4.016678 2.878508 4.879942 1.405037 2.474874 14 C 2.853982 2.985707 5.900309 2.441652 3.831606 15 C 3.744808 3.802999 5.648889 2.946805 5.025138 16 C 1.735294 4.200164 7.172789 2.922470 4.250485 17 C 1.714943 6.302274 9.520393 4.940307 5.874670 18 C 2.541743 6.310382 8.754561 4.026057 5.293272 19 C 8.184123 11.505265 12.134592 7.885957 9.077242 20 C 3.979970 7.583788 9.424357 4.683586 5.987965 21 C 4.700469 8.667727 10.763031 5.996166 6.959760 22 C 6.075080 9.888220 11.539876 6.874582 7.862206 23 C 6.759610 10.151813 11.112331 6.676528 7.915717 24 C 6.290314 9.249873 9.821356 5.529445 7.076601 25 C 4.973015 7.936106 8.907134 4.400267 6.065425 26 C 5.254803 2.375983 3.627868 2.357660 2.958235 27 C 6.423555 3.626439 2.351181 2.647253 3.572694 28 C 7.602492 4.082157 1.346370 4.033692 4.571823 29 C 7.848440 3.620342 2.355929 4.946532 5.045911 30 C 6.926562 2.346919 3.614125 4.796942 4.628584 31 C 5.593915 1.355657 4.073110 3.684524 3.622351 32 H 7.993149 6.874619 6.524412 4.708023 3.122810 33 H 6.729276 3.345964 4.853508 4.245986 2.133530 34 H 4.077172 4.769232 5.746970 0.978843 3.236528 35 H 2.858949 2.265104 6.244399 3.361204 4.105492 36 H 2.451057 7.214417 10.600126 6.001663 6.793053 37 H 4.426903 8.677656 11.295137 6.499870 7.202839 38 H 6.776671 10.749582 12.580435 7.893366 8.701774 39 H 7.115665 9.692852 9.658217 5.725040 7.416868 40 H 4.911200 7.321503 7.915046 3.567334 5.592955 41 H 6.561677 4.514853 2.593004 2.248521 3.694348 42 H 8.887261 4.508548 2.599744 5.991392 6.008592 43 H 7.368476 2.559787 4.514127 5.766983 5.365380 44 H 4.108768 2.313053 6.128054 3.364909 2.072401 45 H 3.472709 3.844668 6.735630 2.717748 2.046475 46 H 4.221851 4.646619 5.538240 2.604042 5.144143 47 H 3.518553 4.379327 6.626886 3.933246 5.938436 48 H 4.646063 3.475216 4.927560 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428512 6.389531 0.000000 9 N 9.081505 11.159278 7.616897 0.000000 10 C 1.321597 1.358164 5.708860 9.847187 0.000000 11 C 2.203400 1.322040 5.621481 11.238804 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466749 13 C 3.268455 4.342349 2.936243 9.932593 4.233654 14 C 4.599275 5.839086 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327311 6.707199 16 C 4.710365 6.397651 1.304286 8.879956 5.967924 17 C 5.995956 8.001192 2.305011 7.760186 7.316423 18 C 5.206668 7.320458 1.376170 6.856125 6.510861 19 C 8.152017 10.289296 6.471223 1.163349 9.004602 20 C 5.574116 7.803884 2.454857 5.389471 6.796551 21 C 6.461096 8.718098 3.724408 4.831536 7.647028 22 C 7.173957 9.428405 4.867729 3.509040 8.249374 23 C 7.105606 9.309198 5.075066 2.592284 8.079800 24 C 6.307130 8.456232 4.238823 3.509309 7.275644 25 C 5.491005 7.664857 2.858261 4.832211 6.593783 26 C 3.957304 4.230370 4.394375 11.253222 4.541341 27 C 4.286072 4.257649 5.157090 11.402457 4.592467 28 C 5.350217 4.781210 6.512012 12.711425 5.402501 29 C 6.050866 5.254131 7.185999 13.809726 6.094615 30 C 5.823018 5.227630 6.663084 13.695347 6.055378 31 C 4.846129 4.735487 5.331359 12.482891 5.329137 32 H 2.100622 2.150663 6.334515 9.547367 1.081666 33 H 3.230931 2.150410 6.103768 12.181708 3.146732 34 H 3.242915 4.991498 1.871944 8.084206 4.357471 35 H 5.084453 6.085206 3.317764 10.924895 6.118980 36 H 6.859873 8.892868 3.349003 7.722092 8.169694 37 H 6.823220 9.041317 4.065998 5.637483 8.038987 38 H 7.994300 10.234721 5.828122 3.490079 9.040889 39 H 6.579751 8.605973 4.881071 3.490956 7.420527 40 H 5.109543 7.161740 2.511447 5.648274 6.179801 41 H 4.072300 4.328925 4.902363 10.586838 4.387575 42 H 6.988020 5.959675 8.262317 14.807605 6.902059 43 H 6.628131 5.917559 7.425748 14.614083 6.839474 44 H 3.262658 3.967567 4.052654 10.891568 4.125048 45 H 2.527294 4.201078 2.745481 9.134491 3.762571 46 H 5.591094 6.853023 2.959146 9.580228 6.575725 47 H 6.617683 7.836873 3.472862 10.541548 7.684961 48 H 6.028982 6.810037 4.157530 11.270971 6.880161 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413827 2.953149 2.505733 1.501883 2.481030 17 C 7.162687 4.732624 4.781309 3.914690 4.691849 18 C 6.619410 4.331682 4.226573 3.661959 4.345279 19 C 10.280602 8.883287 8.850661 8.888979 9.228015 20 C 7.320911 5.299318 5.225561 4.916103 5.463685 21 C 8.295180 6.323279 6.462109 6.129652 6.763748 22 C 9.166435 7.399297 7.522802 7.323881 7.871964 23 C 9.169174 7.597752 7.555084 7.514610 7.902884 24 C 8.297761 6.772574 6.532898 6.569572 6.831092 25 C 7.331500 5.582445 5.284263 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534757 3.001399 27 C 3.557436 3.558752 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494170 5.048796 4.347016 5.135731 5.138188 30 C 4.200630 4.366723 3.844402 4.425721 4.666270 31 C 3.551988 3.092128 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552552 33 H 1.080664 2.847614 3.526471 4.801396 5.821328 34 H 4.364531 2.663457 1.921355 2.472200 3.049015 35 H 4.863104 2.745084 2.170146 1.093045 2.158209 36 H 8.081049 5.685923 5.840132 4.953269 5.697665 37 H 8.534679 6.468518 6.753657 6.299215 7.052494 38 H 9.997858 8.253958 8.482718 8.257845 8.857757 39 H 8.554460 7.242215 6.880402 7.045088 7.164561 40 H 6.798020 5.117190 4.578750 4.582199 4.735993 41 H 3.863601 3.802569 2.722948 3.875167 3.838187 42 H 5.318177 6.093942 5.431337 6.189492 6.109525 43 H 4.864049 5.049453 4.694523 5.099558 5.379666 44 H 2.727912 1.090509 2.193503 2.811179 4.225841 45 H 3.309902 1.091116 2.181705 2.753191 4.188169 46 H 5.988338 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705110 27 C 4.868782 7.214310 6.515926 10.419083 7.308474 28 C 6.129101 8.515565 7.875227 11.751141 8.693058 29 C 6.577132 8.977057 8.523976 12.809305 9.494952 30 C 5.864787 8.201889 7.933824 12.641658 9.044855 31 C 4.514005 6.830158 6.574580 11.406433 7.713091 32 H 6.758581 7.926647 7.031042 8.800527 7.105382 33 H 5.676881 7.564075 7.156317 11.192980 8.008641 34 H 2.412663 4.131635 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110273 6.236282 9.646874 6.839744 42 H 7.644926 10.048575 9.603941 13.824429 10.567569 43 H 6.510082 8.765701 8.639047 13.542102 9.826072 44 H 3.359323 5.080098 4.953205 9.799765 6.063421 45 H 2.559078 3.872505 3.486170 8.044683 4.415592 46 H 2.756284 4.797774 4.168815 8.517941 5.050220 47 H 2.702939 4.532680 4.420992 9.432989 5.596839 48 H 3.435156 5.726847 5.396893 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649566 27 C 8.626983 9.520589 9.268617 8.057426 6.989169 28 C 10.013280 10.904893 10.627495 9.395517 8.354355 29 C 10.780200 11.772949 11.622259 10.444064 9.319511 30 C 10.267456 11.363566 11.376868 10.291348 9.073673 31 C 8.911888 10.034648 10.110765 9.076606 7.823993 32 H 7.865010 8.297010 8.020565 7.270444 6.782737 33 H 9.012673 9.970500 10.030244 9.139689 8.091030 34 H 5.029854 5.920566 5.767983 4.661209 3.470836 35 H 6.797951 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567894 7.305641 6.341109 42 H 11.858767 12.839056 12.658863 11.460857 10.359858 43 H 11.003298 12.152288 12.248398 11.207929 9.956686 44 H 7.008985 8.164317 8.484993 7.726775 6.498038 45 H 5.334338 6.431878 6.740045 6.042484 4.861834 46 H 6.414723 7.393656 7.255673 6.089223 4.861900 47 H 6.811124 7.960444 8.092354 7.110080 5.798260 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507413 5.412361 6.187752 6.973091 7.047600 33 H 3.029322 3.508563 3.876022 3.858802 3.417015 34 H 3.192590 3.612343 4.998954 5.878805 5.632099 35 H 2.761857 4.048073 5.009116 5.062310 4.101970 36 H 7.271815 8.289978 9.586967 10.019022 9.199553 37 H 8.272359 9.073400 10.446782 11.099622 10.461919 38 H 9.975275 10.539629 11.924921 12.764256 12.310577 39 H 8.075305 8.096905 9.379069 10.520099 10.510211 40 H 5.840333 6.067446 7.410478 8.422188 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977534 4.907894 4.960297 4.030885 45 H 3.453172 4.465106 5.683950 6.108610 5.413792 46 H 3.330039 3.685504 4.786104 5.491261 5.257751 47 H 4.009215 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363902 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985365 4.936101 0.000000 35 H 2.822182 7.099966 4.713899 3.478382 0.000000 36 H 7.829333 8.731725 8.488272 5.171523 5.219350 37 H 9.082464 8.325386 9.186799 5.558735 6.815428 38 H 10.966869 9.045893 10.806714 6.942825 8.936762 39 H 9.374328 7.323572 9.420954 4.961556 8.060678 40 H 7.073802 6.435479 7.515658 2.703089 5.604245 41 H 3.371247 5.057680 4.093767 3.176212 4.531421 42 H 3.392062 7.730214 4.620855 6.934218 6.071498 43 H 2.137771 7.852060 3.940463 6.552809 4.572808 44 H 2.797313 5.163314 2.684331 3.641833 2.564975 45 H 4.096401 4.613538 3.793060 2.552804 3.055612 46 H 4.260120 7.310128 6.158567 2.615635 3.063795 47 H 4.433354 8.529830 6.745896 3.862465 2.517341 48 H 3.079646 7.765011 5.621520 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307885 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732029 9.991633 7.243305 5.377521 42 H 11.087155 12.184146 13.834845 11.494660 9.442910 43 H 9.714902 11.114558 13.068594 11.478567 9.188270 44 H 5.966011 7.011577 8.965277 8.253401 6.074685 45 H 4.771266 5.428263 7.243931 6.627375 4.575192 46 H 5.814012 6.860877 8.424754 6.308679 3.967763 47 H 5.432705 7.011864 8.900495 7.515366 5.117012 48 H 6.732085 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956909 4.509787 0.000000 45 H 4.539667 7.164237 6.067648 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758803 4.400523 47 H 4.916988 6.925738 6.014434 4.911434 4.844904 48 H 3.563082 5.188445 4.586215 4.420222 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677211182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133148011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000223 -0.000003012 -0.000001917 2 9 -0.000000421 -0.000001641 -0.000000779 3 9 0.000002082 0.000002627 0.000001308 4 8 0.000000676 0.000000598 0.000000657 5 7 -0.000001988 0.000000675 0.000000944 6 7 -0.000002408 0.000001524 0.000001193 7 7 -0.000002801 0.000002332 0.000001994 8 7 0.000000475 -0.000000881 -0.000000682 9 7 0.000000153 0.000001959 0.000001241 10 6 -0.000002662 0.000002211 0.000001943 11 6 -0.000002361 0.000000931 0.000001009 12 6 -0.000001424 -0.000000262 0.000000025 13 6 0.000000075 -0.000000194 -0.000000166 14 6 0.000000785 -0.000001221 -0.000000989 15 6 0.000002299 -0.000001219 -0.000001222 16 6 0.000000421 -0.000001550 -0.000001026 17 6 -0.000000333 -0.000002580 -0.000001493 18 6 0.000000017 -0.000001359 -0.000000971 19 6 0.000000056 0.000001408 0.000000873 20 6 0.000000018 -0.000000693 -0.000000494 21 6 -0.000000677 -0.000001100 -0.000000441 22 6 -0.000000785 -0.000000330 -0.000000103 23 6 0.000000166 0.000000666 0.000000375 24 6 0.000000811 0.000001095 0.000000539 25 6 0.000000792 0.000000423 0.000000122 26 6 0.000000379 0.000000242 -0.000000061 27 6 0.000001114 0.000001293 0.000000623 28 6 0.000001591 0.000001560 0.000000670 29 6 0.000001089 0.000000877 0.000000343 30 6 0.000000396 -0.000000203 -0.000000203 31 6 0.000000232 -0.000000611 -0.000000303 32 1 -0.000002989 0.000003065 0.000002510 33 1 -0.000002293 0.000000689 0.000000829 34 1 0.000000557 0.000000512 0.000000135 35 1 0.000000354 -0.000001948 -0.000001341 36 1 -0.000000746 -0.000003140 -0.000001886 37 1 -0.000001296 -0.000001902 -0.000000963 38 1 -0.000001244 -0.000000689 -0.000000215 39 1 0.000001380 0.000001938 0.000000964 40 1 0.000001342 0.000000699 0.000000220 41 1 0.000001444 0.000001866 0.000000877 42 1 0.000001374 0.000001152 0.000000455 43 1 0.000000166 -0.000000808 -0.000000554 44 1 -0.000001874 -0.000000999 -0.000000346 45 1 -0.000001731 -0.000000703 -0.000000155 46 1 0.000002693 -0.000000424 -0.000000760 47 1 0.000002729 -0.000001909 -0.000001709 48 1 0.000002592 -0.000000964 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001347 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 0.000000069 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= -1.82D-11 DEPred=-1.12D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.93697608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58915 -0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47955 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65990 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70880 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.269539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706259 2 9 0 -2.014386 10.796721 2.824223 3 9 0 2.463624 9.476467 0.054182 4 8 0 1.049206 8.394200 4.507265 5 7 0 1.083070 11.159938 5.095576 6 7 0 2.108599 10.875451 5.924763 7 7 0 2.701074 12.489787 4.454113 8 7 0 -0.529423 7.361504 6.476579 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051118 11.699770 5.501945 11 6 0 1.454291 12.114813 4.224518 12 6 0 -0.144479 10.404089 5.144573 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251890 5.351138 8.964620 25 6 0 1.295181 5.914874 8.134209 26 6 0 0.062799 9.644540 2.768811 27 6 0 1.203583 9.323562 2.033315 28 6 0 1.350475 9.800570 0.738701 29 6 0 0.394057 10.599760 0.128396 30 6 0 -0.749458 10.926332 0.851613 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024322 11.735873 5.972659 33 1 0 0.793143 12.501550 3.462185 34 1 0 0.850102 7.942045 5.352279 35 1 0 -2.242516 8.956703 4.125366 36 1 0 -2.739551 7.104380 8.979587 37 1 0 -0.985691 6.851892 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163875 4.934775 8.549110 40 1 0 1.454607 5.937135 7.061525 41 1 0 1.972564 8.706199 2.480952 42 1 0 0.543249 10.955754 -0.885255 43 1 0 -1.529955 11.547879 0.425556 44 1 0 -0.974892 11.057114 4.874050 45 1 0 -0.276507 10.078921 6.177708 46 1 0 -0.498335 6.482903 3.651042 47 1 0 -2.273696 6.494704 3.601347 48 1 0 -1.346463 7.412723 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796023 0.000000 5 N 5.414208 3.858134 5.491417 2.827820 0.000000 6 N 5.917865 5.159317 6.045405 3.047659 1.349146 7 N 7.604108 5.268641 5.338153 4.416484 2.190414 8 N 2.553794 5.229296 7.394498 2.727036 4.351483 9 N 9.344855 12.619544 13.023647 8.918791 10.073969 10 C 7.198367 5.800433 5.913235 3.990468 2.080810 11 C 6.559026 3.966095 5.036996 3.753266 1.344743 12 C 4.052473 3.005784 5.794374 2.422953 1.442423 13 C 4.016680 2.878504 4.879944 1.405037 2.474874 14 C 2.853981 2.985704 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200160 7.172787 2.922469 4.250478 17 C 1.714943 6.302270 9.520394 4.940308 5.874665 18 C 2.541743 6.310376 8.754563 4.026056 5.293259 19 C 8.184123 11.505258 12.134602 7.885956 9.077217 20 C 3.979970 7.583782 9.424362 4.683585 5.987948 21 C 4.700469 8.667725 10.763042 5.996170 6.959753 22 C 6.075080 9.888216 11.539888 6.874585 7.862195 23 C 6.759611 10.151807 11.112339 6.676526 7.915694 24 C 6.290315 9.249863 9.821359 5.529438 7.076567 25 C 4.973016 7.936096 8.907135 4.400259 6.065392 26 C 5.254804 2.375982 3.627868 2.357662 2.958245 27 C 6.423555 3.626439 2.351181 2.647259 3.572708 28 C 7.602490 4.082157 1.346369 4.033698 4.571842 29 C 7.848436 3.620342 2.355929 4.946536 5.045931 30 C 6.926559 2.346919 3.614125 4.796945 4.628601 31 C 5.593913 1.355657 4.073110 3.684525 3.622364 32 H 7.993128 6.874638 6.524498 4.708023 3.122810 33 H 6.729301 3.345991 4.853465 4.245950 2.133529 34 H 4.077171 4.769228 5.746977 0.978843 3.236512 35 H 2.858949 2.265101 6.244394 3.361204 4.105493 36 H 2.451056 7.214413 10.600127 6.001664 6.793050 37 H 4.426902 8.677657 11.295151 6.499878 7.202843 38 H 6.776670 10.749580 12.580450 7.893372 8.701769 39 H 7.115666 9.692839 9.658216 5.725029 7.416826 40 H 4.911202 7.321490 7.915040 3.567318 5.592912 41 H 6.561678 4.514852 2.593004 2.248528 3.694360 42 H 8.887257 4.508549 2.599745 5.991396 6.008613 43 H 7.368472 2.559788 4.514127 5.766985 5.365397 44 H 4.108790 2.313037 6.128047 3.364909 2.072402 45 H 3.472705 3.844649 6.735640 2.717752 2.046474 46 H 4.221845 4.646619 5.538234 2.604046 5.144140 47 H 3.518543 4.379328 6.626877 3.933249 5.938434 48 H 4.646058 3.475220 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428486 6.389505 0.000000 9 N 9.081466 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847125 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342347 2.936242 9.932592 4.233660 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707203 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995930 8.001181 2.305011 7.760186 7.316397 18 C 5.206638 7.320434 1.376170 6.856125 6.510826 19 C 8.151977 10.289238 6.471223 1.163349 9.004541 20 C 5.574081 7.803847 2.454857 5.389471 6.796506 21 C 6.461067 8.718072 3.724410 4.831536 7.646991 22 C 7.173926 9.428370 4.867730 3.509040 8.249330 23 C 7.105566 9.309145 5.075066 2.592284 8.079742 24 C 6.307084 8.456167 4.238823 3.509310 7.275577 25 C 5.490959 7.664798 2.858261 4.832212 6.593721 26 C 3.957331 4.230386 4.394374 11.253223 4.541370 27 C 4.286116 4.257667 5.157090 11.402463 4.592510 28 C 5.350267 4.781243 6.512012 12.711431 5.402558 29 C 6.050912 5.254176 7.185997 13.809730 6.094672 30 C 5.823052 5.227673 6.663082 13.695348 6.055425 31 C 4.846153 4.735518 5.331356 12.482889 5.329169 32 H 2.100622 2.150663 6.334480 9.547288 1.081666 33 H 3.230931 2.150410 6.103756 12.181674 3.146732 34 H 3.242904 4.991469 1.871942 8.084206 4.357451 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859846 8.892859 3.349004 7.722093 8.169667 37 H 6.823200 9.041308 4.066001 5.637483 8.038962 38 H 7.994274 10.234694 5.828123 3.490079 9.040851 39 H 6.579699 8.605893 4.881070 3.490957 7.420451 40 H 5.109492 7.161671 2.511446 5.648274 6.179734 41 H 4.072345 4.328929 4.902365 10.586846 4.387613 42 H 6.988070 5.959724 8.262316 14.807610 6.902122 43 H 6.628161 5.917607 7.425745 14.614082 6.839519 44 H 3.262654 3.967572 4.052663 10.891574 4.125047 45 H 2.527285 4.201077 2.745477 9.134497 3.762565 46 H 5.591100 6.853014 2.959149 9.580234 6.575725 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028995 6.810044 4.157532 11.270976 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280564 8.883287 8.850661 8.888980 9.228020 20 C 7.320890 5.299319 5.225562 4.916104 5.463686 21 C 8.295172 6.323289 6.462114 6.129654 6.763748 22 C 9.166419 7.399305 7.522807 7.323883 7.871965 23 C 9.169140 7.597752 7.555084 7.514611 7.902888 24 C 8.297713 6.772566 6.532893 6.569572 6.831099 25 C 7.331456 5.582436 5.284257 5.209782 5.523500 26 C 3.187096 2.502823 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784194 4.697691 29 C 4.494185 5.048797 4.347016 5.135727 5.138182 30 C 4.200653 4.366720 3.844401 4.425717 4.666267 31 C 3.552005 3.092123 2.557076 3.118731 3.625107 32 H 3.131238 4.454018 5.157550 6.595790 7.552559 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364503 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745081 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534686 6.468536 6.753667 6.299219 7.052492 38 H 9.997850 8.253971 8.482725 8.257848 8.857757 39 H 8.554398 7.242201 6.880393 7.045087 7.164569 40 H 6.797964 5.117173 4.578739 4.582198 4.736002 41 H 3.863584 3.802575 2.722951 3.875165 3.838182 42 H 5.318195 6.093942 5.431337 6.189487 6.109519 43 H 4.864078 5.049448 4.694522 5.099555 5.379663 44 H 2.727920 1.090509 2.193504 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515928 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751147 8.693061 29 C 6.577129 8.977055 8.523975 12.809308 9.494953 30 C 5.864783 8.201887 7.933822 12.641658 9.044853 31 C 4.514002 6.830157 6.574578 11.406431 7.713090 32 H 6.758560 7.926610 7.030999 8.800450 7.105326 33 H 5.676883 7.564090 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110276 6.236286 9.646882 6.839749 42 H 7.644922 10.048574 9.603941 13.824434 10.567570 43 H 6.510078 8.765698 8.639045 13.542101 9.826070 44 H 3.359335 5.080119 4.953219 9.799771 6.063433 45 H 2.559070 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797770 4.168815 8.517946 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649561 27 C 8.626991 9.520598 9.268622 8.057425 6.989167 28 C 10.013289 10.904902 10.627500 9.395517 8.354354 29 C 10.780206 11.772956 11.622262 10.444062 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073668 31 C 8.911891 10.034650 10.110763 9.076600 7.823987 32 H 7.864959 8.296950 8.020492 7.270364 6.782665 33 H 9.012676 9.970494 10.030217 9.139647 8.090993 34 H 5.029858 5.920568 5.767982 4.661203 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951591 8.567901 7.305642 6.341108 42 H 11.858774 12.839063 12.658866 11.460856 10.359855 43 H 11.003300 12.152289 12.248396 11.207924 9.956680 44 H 7.009006 8.164334 8.485001 7.726774 6.498038 45 H 5.334351 6.431890 6.740051 6.042483 4.861829 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507447 5.412416 6.187824 6.973162 7.047655 33 H 3.029303 3.508525 3.875987 3.858786 3.417018 34 H 3.192591 3.612348 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062304 4.101964 36 H 7.271817 8.289980 9.586968 10.019020 9.199551 37 H 8.272369 9.073413 10.446795 11.099632 10.461926 38 H 9.975282 10.539641 11.924933 12.764265 12.310582 39 H 8.075297 8.096900 9.379066 10.520094 10.510204 40 H 5.840323 6.067438 7.410471 8.422180 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960285 4.030871 45 H 3.453172 4.465113 5.683955 6.108610 5.413786 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002481 5.433567 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363940 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936071 0.000000 35 H 2.822178 7.099968 4.713913 3.478381 0.000000 36 H 7.829332 8.731685 8.488292 5.171523 5.219350 37 H 9.082470 8.325347 9.186819 5.558741 6.815431 38 H 10.966873 9.045838 10.806717 6.942830 8.936764 39 H 9.374319 7.323483 9.420896 4.961547 8.060676 40 H 7.073792 6.435405 7.515606 2.703075 5.604244 41 H 3.371247 5.057732 4.093720 3.176220 4.531418 42 H 3.392061 7.730294 4.620840 6.934222 6.071491 43 H 2.137772 7.852114 3.940481 6.552809 4.572803 44 H 2.797300 5.163312 2.684345 3.641835 2.564981 45 H 4.096392 4.613531 3.793066 2.552806 3.055598 46 H 4.260120 7.310132 6.158547 2.615642 3.063795 47 H 4.433352 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765030 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732045 9.991648 7.243301 5.377513 42 H 11.087153 12.184155 13.834855 11.494656 9.442903 43 H 9.714899 11.114563 13.068598 11.478559 9.188261 44 H 5.966034 7.011606 8.965298 8.253393 6.074676 45 H 4.771269 5.428281 7.243947 6.627368 4.575180 46 H 5.814006 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011857 8.900491 7.515379 5.117027 48 H 6.732081 8.111646 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956896 4.509772 0.000000 45 H 4.539680 7.164236 6.067638 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758809 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844895 48 H 3.563075 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678212810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134149929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2988 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000235 -0.000003008 -0.000001865 2 9 -0.000000605 -0.000001523 -0.000001086 3 9 0.000002150 0.000002634 0.000001277 4 8 0.000000547 0.000000939 0.000000055 5 7 -0.000001974 0.000000770 0.000000604 6 7 -0.000002128 0.000001396 0.000001427 7 7 -0.000002898 0.000002069 0.000001598 8 7 0.000000354 -0.000000876 -0.000000589 9 7 0.000000100 0.000001975 0.000001222 10 6 -0.000002796 0.000002225 0.000002140 11 6 -0.000002498 0.000001291 0.000001358 12 6 -0.000001379 -0.000000440 0.000000050 13 6 0.000000173 -0.000000127 -0.000000107 14 6 0.000000733 -0.000001361 -0.000000934 15 6 0.000002292 -0.000001068 -0.000001060 16 6 0.000000348 -0.000001734 -0.000001166 17 6 -0.000000380 -0.000002525 -0.000001616 18 6 0.000000061 -0.000001431 -0.000000837 19 6 0.000000164 0.000001379 0.000000876 20 6 0.000000028 -0.000000658 -0.000000399 21 6 -0.000000716 -0.000001027 -0.000000664 22 6 -0.000000554 -0.000000442 -0.000000149 23 6 -0.000000006 0.000000725 0.000000491 24 6 0.000000769 0.000001096 0.000000556 25 6 0.000000739 0.000000396 0.000000119 26 6 0.000000660 0.000000102 0.000000118 27 6 0.000001186 0.000001233 0.000000600 28 6 0.000001349 0.000001599 0.000000824 29 6 0.000001162 0.000000852 0.000000340 30 6 0.000000485 -0.000000220 -0.000000221 31 6 0.000000136 -0.000000487 -0.000000433 32 1 -0.000002969 0.000003060 0.000002470 33 1 -0.000002256 0.000000692 0.000000903 34 1 0.000000553 0.000000398 0.000000233 35 1 0.000000360 -0.000002034 -0.000001303 36 1 -0.000000661 -0.000003153 -0.000001857 37 1 -0.000001304 -0.000001876 -0.000000975 38 1 -0.000001226 -0.000000684 -0.000000213 39 1 0.000001375 0.000001923 0.000000995 40 1 0.000001315 0.000000715 0.000000210 41 1 0.000001469 0.000001821 0.000000948 42 1 0.000001358 0.000001140 0.000000511 43 1 0.000000142 -0.000000814 -0.000000542 44 1 -0.000001780 -0.000001051 -0.000000278 45 1 -0.000001681 -0.000000543 -0.000000052 46 1 0.000002722 -0.000000436 -0.000000766 47 1 0.000002720 -0.000001955 -0.000001733 48 1 0.000002599 -0.000000958 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000076 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.73D-11 DEPred=-1.27D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.48294428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.438202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984252 6.706264 2 9 0 -2.014386 10.796718 2.824216 3 9 0 2.463643 9.476473 0.054200 4 8 0 1.049205 8.394197 4.507268 5 7 0 1.083064 11.159946 5.095569 6 7 0 2.108611 10.875457 5.924734 7 7 0 2.701048 12.489811 4.454088 8 7 0 -0.529425 7.361499 6.476582 9 7 0 3.815000 4.264348 11.912642 10 6 0 3.051117 11.699786 5.501905 11 6 0 1.454261 12.114834 4.224515 12 6 0 -0.144478 10.404087 5.144579 13 6 0 -0.084110 9.167654 4.204793 14 6 0 -1.387659 8.321989 4.372565 15 6 0 -1.376610 7.099726 3.447347 16 6 0 -1.519676 7.874208 5.800051 17 6 0 -2.201419 7.296701 8.061925 18 6 0 -0.888164 7.035728 7.764612 19 6 0 3.016109 4.736558 11.211093 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089852 6.417350 10.052414 22 6 0 0.857278 5.852919 10.892012 23 6 0 2.034550 5.316106 10.349397 24 6 0 2.251880 5.351118 8.964619 25 6 0 1.295173 5.914857 8.134209 26 6 0 0.062803 9.644540 2.768816 27 6 0 1.203591 9.323564 2.033326 28 6 0 1.350489 9.800573 0.738713 29 6 0 0.394073 10.599761 0.128402 30 6 0 -0.749447 10.926330 0.851614 31 6 0 -0.894094 10.448235 2.145015 32 1 0 4.024330 11.735890 5.972600 33 1 0 0.793096 12.501575 3.462200 34 1 0 0.850101 7.942040 5.352280 35 1 0 -2.242517 8.956701 4.125368 36 1 0 -2.739549 7.104386 8.979593 37 1 0 -0.985682 6.851907 10.484635 38 1 0 0.697496 5.832488 11.965097 39 1 0 3.163861 4.934746 8.549108 40 1 0 1.454594 5.937112 7.061524 41 1 0 1.972571 8.706202 2.480967 42 1 0 0.543270 10.955756 -0.885247 43 1 0 -1.529943 11.547876 0.425552 44 1 0 -0.974898 11.057106 4.874063 45 1 0 -0.276494 10.078918 6.177716 46 1 0 -0.498333 6.482902 3.651045 47 1 0 -2.273694 6.494702 3.601348 48 1 0 -1.346462 7.412723 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241504 4.796016 0.000000 5 N 5.414209 3.858131 5.491401 2.827828 0.000000 6 N 5.917881 5.159314 6.045360 3.047655 1.349146 7 N 7.604109 5.268621 5.338126 4.416499 2.190414 8 N 2.553794 5.229304 7.394495 2.727038 4.351496 9 N 9.344855 12.619552 13.023635 8.918792 10.073988 10 C 7.198379 5.800420 5.913184 3.990473 2.080810 11 C 6.559019 3.966079 5.036996 3.753286 1.344743 12 C 4.052470 3.005795 5.794370 2.422953 1.442423 13 C 4.016679 2.878508 4.879942 1.405037 2.474874 14 C 2.853982 2.985708 5.900308 2.441652 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200166 7.172788 2.922469 4.250485 17 C 1.714943 6.302277 9.520392 4.940308 5.874670 18 C 2.541743 6.310384 8.754559 4.026057 5.293270 19 C 8.184123 11.505265 12.134590 7.885957 9.077236 20 C 3.979970 7.583790 9.424355 4.683586 5.987962 21 C 4.700469 8.667730 10.763032 5.996167 6.959760 22 C 6.075080 9.888222 11.539876 6.874583 7.862205 23 C 6.759610 10.151814 11.112329 6.676528 7.915711 24 C 6.290314 9.249872 9.821352 5.529443 7.076592 25 C 4.973015 7.936105 8.907130 4.400265 6.065416 26 C 5.254804 2.375983 3.627868 2.357660 2.958237 27 C 6.423555 3.626439 2.351181 2.647252 3.572696 28 C 7.602492 4.082157 1.346370 4.033691 4.571827 29 C 7.848441 3.620342 2.355929 4.946531 5.045915 30 C 6.926564 2.346919 3.614125 4.796942 4.628588 31 C 5.593917 1.355657 4.073110 3.684524 3.622355 32 H 7.993146 6.874624 6.524429 4.708023 3.122810 33 H 6.729283 3.345970 4.853497 4.245976 2.133529 34 H 4.077172 4.769233 5.746969 0.978843 3.236524 35 H 2.858949 2.265106 6.244399 3.361204 4.105492 36 H 2.451056 7.214420 10.600125 6.001664 6.793054 37 H 4.426903 8.677660 11.295139 6.499873 7.202842 38 H 6.776671 10.749585 12.580436 7.893369 8.701774 39 H 7.115665 9.692850 9.658211 5.725037 7.416856 40 H 4.911201 7.321501 7.915040 3.567329 5.592943 41 H 6.561676 4.514853 2.593004 2.248520 3.694350 42 H 8.887262 4.508548 2.599744 5.991391 6.008597 43 H 7.368478 2.559787 4.514127 5.766983 5.365385 44 H 4.108775 2.313053 6.128054 3.364909 2.072401 45 H 3.472711 3.844667 6.735632 2.717749 2.046475 46 H 4.221849 4.646619 5.538236 2.604043 5.144142 47 H 3.518550 4.379328 6.626883 3.933247 5.938436 48 H 4.646061 3.475216 4.927558 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428507 6.389525 0.000000 9 N 9.081496 11.159264 7.616897 0.000000 10 C 1.321597 1.358164 5.708854 9.847172 0.000000 11 C 2.203400 1.322040 5.621477 11.238795 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466748 13 C 3.268457 4.342347 2.936243 9.932593 4.233655 14 C 4.599275 5.839085 2.466981 10.019225 5.691015 15 C 5.704415 6.833289 3.156344 10.327313 6.707199 16 C 4.710362 6.397649 1.304286 8.879957 5.967921 17 C 5.995952 8.001191 2.305011 7.760186 7.316419 18 C 5.206663 7.320454 1.376170 6.856125 6.510854 19 C 8.152008 10.289282 6.471223 1.163349 9.004587 20 C 5.574109 7.803876 2.454857 5.389471 6.796541 21 C 6.461091 8.718094 3.724408 4.831536 7.647022 22 C 7.173951 9.428398 4.867729 3.509040 8.249366 23 C 7.105597 9.309185 5.075066 2.592284 8.079786 24 C 6.307118 8.456215 4.238823 3.509310 7.275627 25 C 5.490994 7.664841 2.858261 4.832212 6.593767 26 C 3.957311 4.230372 4.394375 11.253222 4.541347 27 C 4.286081 4.257651 5.157089 11.402456 4.592475 28 C 5.350228 4.781215 6.512011 12.711423 5.402513 29 C 6.050877 5.254139 7.185998 13.809725 6.094627 30 C 5.823026 5.227639 6.663084 13.695347 6.055388 31 C 4.846136 4.735493 5.331359 12.482891 5.329144 32 H 2.100622 2.150663 6.334507 9.547348 1.081666 33 H 3.230931 2.150410 6.103765 12.181699 3.146732 34 H 3.242914 4.991491 1.871944 8.084207 4.357467 35 H 5.084453 6.085208 3.317764 10.924895 6.118981 36 H 6.859869 8.892868 3.349003 7.722092 8.169690 37 H 6.823218 9.041319 4.065999 5.637483 8.038985 38 H 7.994296 10.234717 5.828122 3.490079 9.040883 39 H 6.579737 8.605951 4.881071 3.490957 7.420507 40 H 5.109529 7.161721 2.511447 5.648274 6.179782 41 H 4.072309 4.328924 4.902361 10.586836 4.387581 42 H 6.988032 5.959684 8.262317 14.807603 6.902072 43 H 6.628139 5.917569 7.425749 14.614083 6.839484 44 H 3.262657 3.967568 4.052656 10.891569 4.125047 45 H 2.527291 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853019 2.959147 9.580230 6.575724 47 H 6.617684 7.836872 3.472863 10.541550 7.684961 48 H 6.028986 6.810037 4.157530 11.270973 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481029 17 C 7.162689 4.732627 4.781310 3.914690 4.691848 18 C 6.619408 4.331684 4.226574 3.661960 4.345279 19 C 10.280593 8.883287 8.850661 8.888980 9.228017 20 C 7.320906 5.299318 5.225561 4.916103 5.463685 21 C 8.295180 6.323282 6.462110 6.129652 6.763748 22 C 9.166432 7.399299 7.522804 7.323882 7.871964 23 C 9.169166 7.597752 7.555084 7.514610 7.902885 24 C 8.297748 6.772571 6.532896 6.569572 6.831095 25 C 7.331488 5.582442 5.284261 5.209783 5.523496 26 C 3.187094 2.502824 1.520208 2.534756 3.001398 27 C 3.557434 3.558752 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494173 5.048797 4.347016 5.135731 5.138186 30 C 4.200635 4.366724 3.844402 4.425721 4.666269 31 C 3.551992 3.092128 2.557078 3.118735 3.625107 32 H 3.131238 4.454018 5.157544 6.595791 7.552554 33 H 1.080664 2.847614 3.526467 4.801396 5.821325 34 H 4.364524 2.663457 1.921355 2.472200 3.049016 35 H 4.863107 2.745084 2.170146 1.093045 2.158209 36 H 8.081052 5.685926 5.840133 4.953269 5.697664 37 H 8.534683 6.468524 6.753661 6.299216 7.052493 38 H 9.997858 8.253962 8.482721 8.257846 8.857757 39 H 8.554443 7.242210 6.880399 7.045088 7.164564 40 H 6.798005 5.117184 4.578747 4.582199 4.735996 41 H 3.863596 3.802569 2.722948 3.875165 3.838185 42 H 5.318180 6.093943 5.431337 6.189491 6.109523 43 H 4.864056 5.049454 4.694524 5.099559 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715612 10.202076 6.705110 27 C 4.868782 7.214310 6.515925 10.419082 7.308473 28 C 6.129100 8.515565 7.875227 11.751140 8.693057 29 C 6.577132 8.977057 8.523976 12.809304 9.494952 30 C 5.864787 8.201891 7.933825 12.641658 9.044855 31 C 4.514006 6.830160 6.574581 11.406433 7.713092 32 H 6.758577 7.926640 7.031033 8.800509 7.105370 33 H 5.676882 7.564080 7.156317 11.192973 8.008638 34 H 2.412663 4.131635 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889204 7.110272 6.236280 9.646873 6.839742 42 H 7.644926 10.048576 9.603941 13.824428 10.567568 43 H 6.510083 8.765703 8.639049 13.542102 9.826073 44 H 3.359326 5.080104 4.953209 9.799766 6.063424 45 H 2.559077 3.872507 3.486171 8.044684 4.415593 46 H 2.756284 4.797773 4.168815 8.517943 5.050221 47 H 2.702938 4.532678 4.420992 9.432990 5.596839 48 H 3.435155 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949208 7.849427 6.649564 27 C 8.626984 9.520590 9.268616 8.057423 6.989166 28 C 10.013281 10.904894 10.627493 9.395514 8.354352 29 C 10.780202 11.772951 11.622259 10.444061 9.319508 30 C 10.267458 11.363567 11.376868 10.291346 9.073672 31 C 8.911890 10.034649 10.110765 9.076604 7.823991 32 H 7.865001 8.296998 8.020548 7.270424 6.782719 33 H 9.012675 9.970500 10.030237 9.139678 8.091020 34 H 5.029856 5.920567 5.767983 4.661207 3.470834 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290419 4.290528 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567892 7.305638 6.341105 42 H 11.858769 12.839057 12.658862 11.460854 10.359855 43 H 11.003300 12.152290 12.248398 11.207928 9.956684 44 H 7.008991 8.164321 8.484994 7.726774 6.498037 45 H 5.334342 6.431881 6.740046 6.042483 4.861831 46 H 6.414723 7.393657 7.255675 6.089226 4.861902 47 H 6.811123 7.960443 8.092355 7.110083 5.798263 48 H 7.818085 8.910453 8.888918 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507420 5.412372 6.187766 6.973106 7.047612 33 H 3.029317 3.508553 3.876013 3.858798 3.417015 34 H 3.192590 3.612343 4.998953 5.878804 5.632099 35 H 2.761857 4.048073 5.009116 5.062311 4.101971 36 H 7.271816 8.289978 9.586967 10.019023 9.199555 37 H 8.272362 9.073402 10.446785 11.099626 10.461923 38 H 9.975277 10.539631 11.924923 12.764258 12.310580 39 H 8.075301 8.096900 9.379065 10.520095 10.510208 40 H 5.840329 6.067441 7.410473 8.422184 8.265173 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907893 4.960297 4.030885 45 H 3.453173 4.465107 5.683951 6.108611 5.413793 46 H 3.330038 3.685501 4.786100 5.491259 5.257749 47 H 4.009215 4.748965 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363911 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985361 4.936093 0.000000 35 H 2.822183 7.099967 4.713902 3.478381 0.000000 36 H 7.829335 8.731718 8.488278 5.171524 5.219350 37 H 9.082468 8.325381 9.186806 5.558737 6.815428 38 H 10.966872 9.045883 10.806717 6.942827 8.936762 39 H 9.374325 7.323548 9.420938 4.961553 8.060677 40 H 7.073799 6.435459 7.515644 2.703084 5.604245 41 H 3.371247 5.057690 4.093755 3.176211 4.531420 42 H 3.392062 7.730230 4.620851 6.934217 6.071499 43 H 2.137771 7.852072 3.940467 6.552809 4.572810 44 H 2.797312 5.163314 2.684335 3.641833 2.564977 45 H 4.096400 4.613536 3.793062 2.552804 3.055609 46 H 4.260119 7.310129 6.158561 2.615637 3.063795 47 H 4.433354 8.529830 6.745894 3.862466 2.517341 48 H 3.079645 7.765016 5.621517 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732031 9.991634 7.243299 5.377515 42 H 11.087156 12.184149 13.834847 11.494656 9.442906 43 H 9.714905 11.114562 13.068597 11.478564 9.188267 44 H 5.966018 7.011585 8.965282 8.253397 6.074681 45 H 4.771268 5.428269 7.243936 6.627371 4.575188 46 H 5.814010 6.860876 8.424755 6.308682 3.967767 47 H 5.432702 7.011862 8.900493 7.515371 5.117016 48 H 6.732084 8.111646 9.907445 8.018069 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956909 4.509787 0.000000 45 H 4.539668 7.164237 6.067648 1.773169 0.000000 46 H 3.523849 6.455176 6.092781 4.758805 4.400523 47 H 4.916986 6.925736 6.014434 4.911436 4.844903 48 H 3.563081 5.188443 4.586214 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676901680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132838611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000010 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000204 -0.000003027 -0.000001892 2 9 -0.000000375 -0.000001672 -0.000000752 3 9 0.000002102 0.000002624 0.000001300 4 8 0.000000697 0.000000566 0.000000679 5 7 -0.000002165 0.000000654 0.000001007 6 7 -0.000002285 0.000001452 0.000001174 7 7 -0.000002745 0.000002283 0.000002118 8 7 0.000000494 -0.000000903 -0.000000698 9 7 0.000000138 0.000001965 0.000001228 10 6 -0.000002673 0.000002344 0.000001850 11 6 -0.000002225 0.000000948 0.000000978 12 6 -0.000001482 -0.000000310 -0.000000006 13 6 0.000000136 -0.000000194 -0.000000157 14 6 0.000000775 -0.000001231 -0.000000985 15 6 0.000002306 -0.000001188 -0.000001204 16 6 0.000000397 -0.000001519 -0.000001041 17 6 -0.000000370 -0.000002564 -0.000001518 18 6 -0.000000013 -0.000001348 -0.000000932 19 6 0.000000080 0.000001401 0.000000889 20 6 0.000000022 -0.000000698 -0.000000451 21 6 -0.000000686 -0.000001079 -0.000000472 22 6 -0.000000758 -0.000000348 -0.000000105 23 6 0.000000130 0.000000679 0.000000380 24 6 0.000000822 0.000001092 0.000000534 25 6 0.000000796 0.000000407 0.000000119 26 6 0.000000309 0.000000276 -0.000000068 27 6 0.000001198 0.000001286 0.000000550 28 6 0.000001547 0.000001572 0.000000705 29 6 0.000001085 0.000000882 0.000000341 30 6 0.000000440 -0.000000216 -0.000000220 31 6 0.000000148 -0.000000579 -0.000000295 32 1 -0.000003040 0.000003056 0.000002484 33 1 -0.000002332 0.000000699 0.000000803 34 1 0.000000570 0.000000482 0.000000174 35 1 0.000000341 -0.000001923 -0.000001360 36 1 -0.000000720 -0.000003144 -0.000001895 37 1 -0.000001291 -0.000001899 -0.000000965 38 1 -0.000001240 -0.000000689 -0.000000213 39 1 0.000001378 0.000001935 0.000000972 40 1 0.000001340 0.000000704 0.000000208 41 1 0.000001438 0.000001871 0.000000875 42 1 0.000001373 0.000001151 0.000000462 43 1 0.000000166 -0.000000814 -0.000000545 44 1 -0.000001909 -0.000000989 -0.000000381 45 1 -0.000001738 -0.000000697 -0.000000127 46 1 0.000002700 -0.000000428 -0.000000760 47 1 0.000002731 -0.000001908 -0.000001709 48 1 0.000002595 -0.000000960 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000081 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=-9.44D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.47974111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355844D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 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-0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.003836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706259 2 9 0 -2.014386 10.796721 2.824224 3 9 0 2.463624 9.476468 0.054181 4 8 0 1.049206 8.394199 4.507266 5 7 0 1.083070 11.159938 5.095576 6 7 0 2.108599 10.875451 5.924762 7 7 0 2.701074 12.489787 4.454112 8 7 0 -0.529423 7.361503 6.476579 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051118 11.699770 5.501944 11 6 0 1.454291 12.114813 4.224518 12 6 0 -0.144479 10.404089 5.144573 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892010 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251889 5.351137 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644540 2.768811 27 6 0 1.203583 9.323562 2.033315 28 6 0 1.350475 9.800571 0.738701 29 6 0 0.394057 10.599760 0.128396 30 6 0 -0.749458 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024322 11.735873 5.972658 33 1 0 0.793142 12.501551 3.462185 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956703 4.125365 36 1 0 -2.739551 7.104380 8.979587 37 1 0 -0.985691 6.851892 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163875 4.934774 8.549111 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972564 8.706199 2.480952 42 1 0 0.543248 10.955755 -0.885254 43 1 0 -1.529955 11.547879 0.425557 44 1 0 -0.974892 11.057113 4.874049 45 1 0 -0.276507 10.078921 6.177708 46 1 0 -0.498335 6.482903 3.651043 47 1 0 -2.273696 6.494704 3.601347 48 1 0 -1.346463 7.412723 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241501 4.796024 0.000000 5 N 5.414208 3.858133 5.491417 2.827820 0.000000 6 N 5.917866 5.159316 6.045405 3.047658 1.349146 7 N 7.604108 5.268640 5.338152 4.416484 2.190414 8 N 2.553794 5.229296 7.394498 2.727036 4.351483 9 N 9.344855 12.619543 13.023648 8.918790 10.073969 10 C 7.198367 5.800432 5.913234 3.990468 2.080810 11 C 6.559026 3.966094 5.036996 3.753266 1.344743 12 C 4.052473 3.005783 5.794374 2.422953 1.442423 13 C 4.016680 2.878504 4.879944 1.405037 2.474874 14 C 2.853982 2.985704 5.900306 2.441653 3.831604 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200159 7.172788 2.922469 4.250478 17 C 1.714943 6.302269 9.520394 4.940308 5.874665 18 C 2.541743 6.310375 8.754564 4.026056 5.293259 19 C 8.184123 11.505257 12.134603 7.885955 9.077217 20 C 3.979970 7.583781 9.424363 4.683585 5.987948 21 C 4.700469 8.667724 10.763043 5.996170 6.959753 22 C 6.075080 9.888215 11.539888 6.874585 7.862195 23 C 6.759611 10.151806 11.112340 6.676526 7.915694 24 C 6.290315 9.249862 9.821360 5.529438 7.076568 25 C 4.973016 7.936095 8.907136 4.400259 6.065393 26 C 5.254804 2.375982 3.627868 2.357663 2.958245 27 C 6.423555 3.626439 2.351181 2.647259 3.572708 28 C 7.602490 4.082157 1.346369 4.033698 4.571842 29 C 7.848436 3.620342 2.355929 4.946536 5.045930 30 C 6.926558 2.346919 3.614125 4.796945 4.628600 31 C 5.593913 1.355657 4.073110 3.684526 3.622363 32 H 7.993128 6.874637 6.524497 4.708022 3.122810 33 H 6.729301 3.345990 4.853465 4.245951 2.133529 34 H 4.077171 4.769227 5.746978 0.978843 3.236512 35 H 2.858949 2.265100 6.244394 3.361204 4.105493 36 H 2.451056 7.214412 10.600127 6.001664 6.793050 37 H 4.426902 8.677656 11.295152 6.499878 7.202843 38 H 6.776670 10.749580 12.580451 7.893372 8.701769 39 H 7.115666 9.692839 9.658217 5.725029 7.416827 40 H 4.911202 7.321489 7.915041 3.567318 5.592913 41 H 6.561678 4.514852 2.593004 2.248529 3.694360 42 H 8.887256 4.508549 2.599745 5.991397 6.008613 43 H 7.368471 2.559788 4.514127 5.766985 5.365396 44 H 4.108790 2.313036 6.128047 3.364909 2.072402 45 H 3.472706 3.844648 6.735640 2.717753 2.046474 46 H 4.221845 4.646619 5.538235 2.604046 5.144140 47 H 3.518543 4.379327 6.626877 3.933249 5.938434 48 H 4.646058 3.475220 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428486 6.389505 0.000000 9 N 9.081466 11.159218 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847125 0.000000 11 C 2.203400 1.322040 5.621464 11.238765 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342347 2.936242 9.932592 4.233659 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707202 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995930 8.001181 2.305011 7.760186 7.316398 18 C 5.206638 7.320434 1.376170 6.856125 6.510827 19 C 8.151978 10.289238 6.471223 1.163349 9.004542 20 C 5.574081 7.803848 2.454857 5.389471 6.796507 21 C 6.461068 8.718073 3.724409 4.831536 7.646992 22 C 7.173926 9.428371 4.867730 3.509040 8.249331 23 C 7.105567 9.309145 5.075066 2.592284 8.079743 24 C 6.307084 8.456168 4.238822 3.509309 7.275578 25 C 5.490959 7.664799 2.858261 4.832212 6.593722 26 C 3.957331 4.230386 4.394374 11.253223 4.541369 27 C 4.286115 4.257667 5.157091 11.402463 4.592509 28 C 5.350266 4.781243 6.512013 12.711432 5.402558 29 C 6.050911 5.254175 7.185997 13.809730 6.094671 30 C 5.823051 5.227673 6.663081 13.695347 6.055424 31 C 4.846152 4.735517 5.331356 12.482889 5.329169 32 H 2.100622 2.150663 6.334480 9.547288 1.081666 33 H 3.230931 2.150410 6.103756 12.181674 3.146732 34 H 3.242904 4.991470 1.871942 8.084205 4.357451 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859847 8.892859 3.349004 7.722093 8.169667 37 H 6.823200 9.041308 4.066001 5.637483 8.038963 38 H 7.994274 10.234694 5.828123 3.490079 9.040852 39 H 6.579700 8.605894 4.881070 3.490957 7.420452 40 H 5.109492 7.161672 2.511446 5.648274 6.179734 41 H 4.072345 4.328929 4.902366 10.586846 4.387612 42 H 6.988069 5.959724 8.262316 14.807610 6.902121 43 H 6.628160 5.917606 7.425745 14.614082 6.839519 44 H 3.262655 3.967572 4.052663 10.891574 4.125047 45 H 2.527286 4.201077 2.745478 9.134497 3.762566 46 H 5.591099 6.853014 2.959149 9.580234 6.575725 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028994 6.810044 4.157532 11.270976 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280565 8.883287 8.850661 8.888980 9.228019 20 C 7.320890 5.299319 5.225561 4.916104 5.463686 21 C 8.295172 6.323289 6.462114 6.129654 6.763748 22 C 9.166419 7.399305 7.522807 7.323883 7.871965 23 C 9.169140 7.597752 7.555083 7.514611 7.902888 24 C 8.297713 6.772566 6.532893 6.569572 6.831099 25 C 7.331457 5.582437 5.284257 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494185 5.048796 4.347016 5.135727 5.138182 30 C 4.200652 4.366719 3.844401 4.425717 4.666267 31 C 3.552005 3.092123 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157549 6.595789 7.552558 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364504 2.663456 1.921355 2.472201 3.049020 35 H 4.863113 2.745081 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534686 6.468536 6.753667 6.299219 7.052492 38 H 9.997850 8.253971 8.482725 8.257848 8.857757 39 H 8.554399 7.242201 6.880393 7.045087 7.164569 40 H 6.797965 5.117173 4.578739 4.582197 4.736002 41 H 3.863584 3.802576 2.722951 3.875165 3.838182 42 H 5.318194 6.093942 5.431337 6.189487 6.109519 43 H 4.864077 5.049447 4.694522 5.099554 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214312 6.515928 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751148 8.693062 29 C 6.577129 8.977055 8.523975 12.809309 9.494953 30 C 5.864783 8.201887 7.933822 12.641658 9.044853 31 C 4.514002 6.830156 6.574577 11.406431 7.713089 32 H 6.758560 7.926610 7.030999 8.800451 7.105327 33 H 5.676883 7.564090 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110277 6.236287 9.646882 6.839750 42 H 7.644922 10.048573 9.603941 13.824434 10.567570 43 H 6.510077 8.765697 8.639044 13.542101 9.826069 44 H 3.359335 5.080119 4.953220 9.799771 6.063433 45 H 2.559070 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797770 4.168815 8.517946 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626992 9.520599 9.268622 8.057425 6.989167 28 C 10.013289 10.904903 10.627501 9.395518 8.354354 29 C 10.780206 11.772956 11.622263 10.444063 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073668 31 C 8.911890 10.034649 10.110763 9.076600 7.823986 32 H 7.864959 8.296951 8.020493 7.270365 6.782666 33 H 9.012676 9.970494 10.030217 9.139647 8.090993 34 H 5.029858 5.920568 5.767981 4.661203 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174315 8.951592 8.567901 7.305643 6.341109 42 H 11.858774 12.839063 12.658867 11.460856 10.359856 43 H 11.003299 12.152288 12.248396 11.207924 9.956680 44 H 7.009006 8.164334 8.485001 7.726775 6.498038 45 H 5.334351 6.431890 6.740051 6.042483 4.861830 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507447 5.412415 6.187823 6.973161 7.047654 33 H 3.029303 3.508525 3.875987 3.858786 3.417018 34 H 3.192592 3.612349 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062304 4.101964 36 H 7.271817 8.289981 9.586968 10.019020 9.199551 37 H 8.272369 9.073413 10.446795 11.099632 10.461925 38 H 9.975282 10.539641 11.924934 12.764265 12.310582 39 H 8.075297 8.096900 9.379066 10.520095 10.510204 40 H 5.840323 6.067438 7.410472 8.422181 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977528 4.907885 4.960284 4.030870 45 H 3.453171 4.465113 5.683955 6.108609 5.413785 46 H 3.330038 3.685500 4.786100 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002481 5.433567 48 H 2.665093 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936071 0.000000 35 H 2.822177 7.099968 4.713913 3.478381 0.000000 36 H 7.829332 8.731686 8.488292 5.171523 5.219350 37 H 9.082470 8.325347 9.186819 5.558741 6.815431 38 H 10.966873 9.045838 10.806717 6.942829 8.936764 39 H 9.374318 7.323484 9.420897 4.961547 8.060676 40 H 7.073791 6.435406 7.515607 2.703074 5.604244 41 H 3.371247 5.057732 4.093721 3.176220 4.531418 42 H 3.392061 7.730293 4.620840 6.934222 6.071491 43 H 2.137772 7.852113 3.940480 6.552809 4.572802 44 H 2.797299 5.163312 2.684344 3.641835 2.564980 45 H 4.096391 4.613531 3.793066 2.552807 3.055597 46 H 4.260120 7.310132 6.158547 2.615642 3.063795 47 H 4.433351 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765030 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732045 9.991649 7.243302 5.377514 42 H 11.087153 12.184155 13.834855 11.494657 9.442904 43 H 9.714898 11.114562 13.068597 11.478559 9.188261 44 H 5.966034 7.011607 8.965298 8.253393 6.074677 45 H 4.771269 5.428281 7.243947 6.627369 4.575181 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011857 8.900491 7.515379 5.117026 48 H 6.732081 8.111646 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956895 4.509771 0.000000 45 H 4.539680 7.164236 6.067637 1.773169 0.000000 46 H 3.523848 6.455176 6.092781 4.758808 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844895 48 H 3.563075 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678460893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134397976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000009 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000003001 -0.000001871 2 9 -0.000000624 -0.000001512 -0.000001124 3 9 0.000002134 0.000002639 0.000001289 4 8 0.000000549 0.000000953 0.000000018 5 7 -0.000001954 0.000000627 0.000000645 6 7 -0.000002231 0.000001452 0.000001448 7 7 -0.000002786 0.000001995 0.000001728 8 7 0.000000381 -0.000000871 -0.000000575 9 7 0.000000071 0.000001995 0.000001198 10 6 -0.000002743 0.000002311 0.000001978 11 6 -0.000002560 0.000001362 0.000001357 12 6 -0.000001358 -0.000000390 0.000000058 13 6 0.000000143 -0.000000120 -0.000000080 14 6 0.000000731 -0.000001380 -0.000000934 15 6 0.000002284 -0.000001104 -0.000001078 16 6 0.000000336 -0.000001739 -0.000001161 17 6 -0.000000362 -0.000002531 -0.000001597 18 6 0.000000055 -0.000001438 -0.000000860 19 6 0.000000341 0.000001267 0.000001034 20 6 0.000000030 -0.000000662 -0.000000399 21 6 -0.000000724 -0.000001028 -0.000000687 22 6 -0.000000705 -0.000000366 -0.000000101 23 6 -0.000000044 0.000000752 0.000000423 24 6 0.000000787 0.000001098 0.000000421 25 6 0.000000703 0.000000425 0.000000114 26 6 0.000000716 0.000000080 0.000000104 27 6 0.000001153 0.000001229 0.000000638 28 6 0.000001391 0.000001588 0.000000803 29 6 0.000001143 0.000000854 0.000000359 30 6 0.000000468 -0.000000222 -0.000000209 31 6 0.000000138 -0.000000473 -0.000000436 32 1 -0.000002986 0.000003041 0.000002475 33 1 -0.000002290 0.000000705 0.000000878 34 1 0.000000526 0.000000423 0.000000205 35 1 0.000000368 -0.000002044 -0.000001293 36 1 -0.000000670 -0.000003147 -0.000001864 37 1 -0.000001288 -0.000001880 -0.000000972 38 1 -0.000001211 -0.000000690 -0.000000188 39 1 0.000001395 0.000001907 0.000001001 40 1 0.000001320 0.000000704 0.000000225 41 1 0.000001473 0.000001818 0.000000955 42 1 0.000001363 0.000001142 0.000000502 43 1 0.000000146 -0.000000814 -0.000000546 44 1 -0.000001743 -0.000001062 -0.000000254 45 1 -0.000001674 -0.000000555 -0.000000052 46 1 0.000002719 -0.000000433 -0.000000764 47 1 0.000002723 -0.000001950 -0.000001732 48 1 0.000002598 -0.000000956 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000693 RMS 0.000000090 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= 2.82D-11 DEPred=-1.00D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-9.55037097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00001 0.00001 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.358213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706264 2 9 0 -2.014386 10.796717 2.824215 3 9 0 2.463646 9.476476 0.054203 4 8 0 1.049205 8.394196 4.507268 5 7 0 1.083063 11.159946 5.095568 6 7 0 2.108613 10.875456 5.924729 7 7 0 2.701044 12.489815 4.454085 8 7 0 -0.529425 7.361497 6.476581 9 7 0 3.815000 4.264347 11.912642 10 6 0 3.051117 11.699787 5.501899 11 6 0 1.454256 12.114837 4.224516 12 6 0 -0.144478 10.404086 5.144580 13 6 0 -0.084110 9.167653 4.204794 14 6 0 -1.387659 8.321988 4.372565 15 6 0 -1.376609 7.099725 3.447347 16 6 0 -1.519676 7.874208 5.800051 17 6 0 -2.201419 7.296702 8.061925 18 6 0 -0.888164 7.035727 7.764612 19 6 0 3.016109 4.736557 11.211094 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089851 6.417352 10.052414 22 6 0 0.857279 5.852921 10.892013 23 6 0 2.034549 5.316105 10.349397 24 6 0 2.251878 5.351115 8.964619 25 6 0 1.295171 5.914854 8.134209 26 6 0 0.062803 9.644540 2.768817 27 6 0 1.203592 9.323565 2.033327 28 6 0 1.350491 9.800575 0.738715 29 6 0 0.394075 10.599762 0.128404 30 6 0 -0.749445 10.926330 0.851614 31 6 0 -0.894094 10.448235 2.145015 32 1 0 4.024332 11.735890 5.972591 33 1 0 0.793088 12.501580 3.462204 34 1 0 0.850101 7.942038 5.352280 35 1 0 -2.242517 8.956700 4.125368 36 1 0 -2.739549 7.104387 8.979594 37 1 0 -0.985680 6.851912 10.484636 38 1 0 0.697497 5.832492 11.965097 39 1 0 3.163858 4.934740 8.549108 40 1 0 1.454591 5.937106 7.061524 41 1 0 1.972572 8.706204 2.480969 42 1 0 0.543273 10.955757 -0.885245 43 1 0 -1.529941 11.547875 0.425552 44 1 0 -0.974899 11.057104 4.874066 45 1 0 -0.276492 10.078917 6.177717 46 1 0 -0.498333 6.482902 3.651045 47 1 0 -2.273694 6.494701 3.601348 48 1 0 -1.346461 7.412722 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241504 4.796015 0.000000 5 N 5.414208 3.858131 5.491398 2.827829 0.000000 6 N 5.917883 5.159313 6.045352 3.047654 1.349146 7 N 7.604108 5.268618 5.338121 4.416502 2.190414 8 N 2.553794 5.229304 7.394495 2.727038 4.351497 9 N 9.344855 12.619553 13.023634 8.918792 10.073990 10 C 7.198381 5.800418 5.913174 3.990473 2.080810 11 C 6.559017 3.966077 5.036996 3.753289 1.344743 12 C 4.052469 3.005796 5.794369 2.422953 1.442423 13 C 4.016678 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985709 5.900309 2.441652 3.831606 15 C 3.744807 3.802999 5.648888 2.946805 5.025138 16 C 1.735294 4.200167 7.172788 2.922470 4.250485 17 C 1.714943 6.302277 9.520392 4.940308 5.874670 18 C 2.541743 6.310384 8.754559 4.026057 5.293271 19 C 8.184123 11.505266 12.134590 7.885957 9.077238 20 C 3.979970 7.583790 9.424355 4.683586 5.987963 21 C 4.700469 8.667730 10.763030 5.996166 6.959759 22 C 6.075080 9.888222 11.539874 6.874583 7.862204 23 C 6.759610 10.151815 11.112328 6.676528 7.915713 24 C 6.290314 9.249873 9.821352 5.529444 7.076595 25 C 4.973015 7.936107 8.907131 4.400266 6.065420 26 C 5.254804 2.375983 3.627868 2.357659 2.958236 27 C 6.423555 3.626439 2.351181 2.647252 3.572694 28 C 7.602492 4.082157 1.346370 4.033691 4.571824 29 C 7.848441 3.620342 2.355929 4.946530 5.045913 30 C 6.926564 2.346919 3.614125 4.796941 4.628586 31 C 5.593917 1.355657 4.073110 3.684524 3.622353 32 H 7.993148 6.874622 6.524417 4.708022 3.122810 33 H 6.729280 3.345968 4.853503 4.245981 2.133530 34 H 4.077172 4.769233 5.746968 0.978843 3.236526 35 H 2.858949 2.265106 6.244400 3.361204 4.105492 36 H 2.451056 7.214420 10.600125 6.001664 6.793053 37 H 4.426903 8.677659 11.295137 6.499871 7.202840 38 H 6.776671 10.749585 12.580433 7.893368 8.701773 39 H 7.115665 9.692852 9.658213 5.725039 7.416861 40 H 4.911201 7.321503 7.915041 3.567332 5.592948 41 H 6.561676 4.514853 2.593004 2.248519 3.694348 42 H 8.887262 4.508548 2.599744 5.991390 6.008594 43 H 7.368478 2.559787 4.514127 5.766983 5.365383 44 H 4.108772 2.313055 6.128055 3.364909 2.072401 45 H 3.472711 3.844670 6.735630 2.717748 2.046475 46 H 4.221850 4.646619 5.538238 2.604042 5.144142 47 H 3.518551 4.379328 6.626885 3.933247 5.938436 48 H 4.646062 3.475215 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428509 6.389527 0.000000 9 N 9.081499 11.159270 7.616898 0.000000 10 C 1.321597 1.358164 5.708857 9.847178 0.000000 11 C 2.203400 1.322040 5.621479 11.238799 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466748 13 C 3.268456 4.342348 2.936243 9.932593 4.233654 14 C 4.599275 5.839085 2.466980 10.019226 5.691015 15 C 5.704414 6.833289 3.156344 10.327313 6.707199 16 C 4.710363 6.397650 1.304286 8.879957 5.967923 17 C 5.995954 8.001192 2.305011 7.760186 7.316422 18 C 5.206665 7.320456 1.376170 6.856126 6.510857 19 C 8.152011 10.289288 6.471223 1.163349 9.004593 20 C 5.574112 7.803879 2.454857 5.389471 6.796545 21 C 6.461093 8.718095 3.724408 4.831536 7.647024 22 C 7.173953 9.428401 4.867729 3.509041 8.249369 23 C 7.105600 9.309190 5.075066 2.592284 8.079792 24 C 6.307123 8.456223 4.238823 3.509310 7.275634 25 C 5.490999 7.664848 2.858261 4.832212 6.593774 26 C 3.957307 4.230370 4.394375 11.253222 4.541343 27 C 4.286075 4.257648 5.157089 11.402456 4.592469 28 C 5.350220 4.781211 6.512011 12.711423 5.402505 29 C 6.050871 5.254134 7.185998 13.809725 6.094619 30 C 5.823022 5.227634 6.663085 13.695347 6.055383 31 C 4.846133 4.735490 5.331359 12.482891 5.329140 32 H 2.100622 2.150663 6.334510 9.547356 1.081666 33 H 3.230931 2.150410 6.103766 12.181703 3.146732 34 H 3.242914 4.991494 1.871944 8.084207 4.357468 35 H 5.084453 6.085208 3.317764 10.924895 6.118981 36 H 6.859872 8.892868 3.349003 7.722092 8.169692 37 H 6.823218 9.041317 4.065998 5.637484 8.038985 38 H 7.994297 10.234718 5.828122 3.490079 9.040885 39 H 6.579743 8.605961 4.881072 3.490957 7.420516 40 H 5.109535 7.161729 2.511447 5.648275 6.179791 41 H 4.072302 4.328922 4.902361 10.586836 4.387575 42 H 6.988025 5.959678 8.262317 14.807603 6.902063 43 H 6.628135 5.917564 7.425749 14.614083 6.839479 44 H 3.262658 3.967568 4.052655 10.891568 4.125048 45 H 2.527292 4.201078 2.745480 9.134490 3.762570 46 H 5.591095 6.853020 2.959147 9.580230 6.575724 47 H 6.617683 7.836872 3.472863 10.541550 7.684961 48 H 6.028983 6.810036 4.157530 11.270973 6.880162 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732625 4.781310 3.914690 4.691848 18 C 6.619409 4.331683 4.226573 3.661959 4.345279 19 C 10.280597 8.883286 8.850662 8.888980 9.228017 20 C 7.320908 5.299317 5.225561 4.916103 5.463685 21 C 8.295179 6.323279 6.462109 6.129652 6.763748 22 C 9.166432 7.399297 7.522803 7.323881 7.871964 23 C 9.169169 7.597751 7.555084 7.514610 7.902885 24 C 8.297754 6.772572 6.532897 6.569572 6.831094 25 C 7.331493 5.582443 5.284262 5.209783 5.523495 26 C 3.187094 2.502824 1.520208 2.534757 3.001399 27 C 3.557435 3.558752 2.529377 3.631773 3.688137 28 C 4.185378 4.691567 3.804257 4.784198 4.697696 29 C 4.494171 5.048797 4.347016 5.135731 5.138187 30 C 4.200633 4.366724 3.844402 4.425721 4.666270 31 C 3.551990 3.092129 2.557078 3.118735 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552552 33 H 1.080664 2.847614 3.526469 4.801396 5.821327 34 H 4.364528 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745085 2.170146 1.093045 2.158209 36 H 8.081050 5.685924 5.840132 4.953269 5.697665 37 H 8.534680 6.468520 6.753658 6.299216 7.052493 38 H 9.997857 8.253959 8.482719 8.257846 8.857757 39 H 8.554451 7.242212 6.880401 7.045088 7.164563 40 H 6.798012 5.117187 4.578749 4.582199 4.735995 41 H 3.863598 3.802568 2.722948 3.875166 3.838186 42 H 5.318178 6.093943 5.431337 6.189492 6.109525 43 H 4.864053 5.049454 4.694524 5.099559 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225843 45 H 3.309903 1.091116 2.181705 2.753191 4.188169 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451200 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214310 6.515925 10.419081 7.308472 28 C 6.129100 8.515565 7.875226 11.751139 8.693057 29 C 6.577133 8.977057 8.523976 12.809303 9.494952 30 C 5.864788 8.201891 7.933825 12.641658 9.044855 31 C 4.514007 6.830160 6.574581 11.406433 7.713092 32 H 6.758579 7.926644 7.031038 8.800517 7.105376 33 H 5.676882 7.564078 7.156317 11.192976 8.008639 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746886 2.727970 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889204 7.110272 6.236280 9.646872 6.839741 42 H 7.644926 10.048576 9.603941 13.824428 10.567568 43 H 6.510083 8.765703 8.639049 13.542103 9.826073 44 H 3.359325 5.080101 4.953206 9.799764 6.063422 45 H 2.559078 3.872506 3.486170 8.044682 4.415592 46 H 2.756284 4.797774 4.168815 8.517943 5.050221 47 H 2.702939 4.532679 4.420992 9.432991 5.596839 48 H 3.435155 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949208 7.849428 6.649565 27 C 8.626982 9.520589 9.268616 8.057423 6.989167 28 C 10.013280 10.904892 10.627493 9.395514 8.354353 29 C 10.780200 11.772949 11.622258 10.444062 9.319509 30 C 10.267457 11.363567 11.376868 10.291347 9.073673 31 C 8.911889 10.034649 10.110766 9.076605 7.823992 32 H 7.865005 8.297003 8.020555 7.270432 6.782726 33 H 9.012674 9.970499 10.030240 9.139683 8.091025 34 H 5.029855 5.920567 5.767983 4.661208 3.470835 35 H 6.797951 8.064097 8.383660 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951578 8.567891 7.305638 6.341106 42 H 11.858767 12.839056 12.658861 11.460854 10.359856 43 H 11.003300 12.152289 12.248398 11.207929 9.956685 44 H 7.008987 8.164318 8.484992 7.726774 6.498037 45 H 5.334339 6.431879 6.740045 6.042482 4.861832 46 H 6.414724 7.393657 7.255675 6.089226 4.861902 47 H 6.811124 7.960444 8.092355 7.110082 5.798262 48 H 7.818085 8.910453 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507415 5.412364 6.187756 6.973096 7.047605 33 H 3.029320 3.508558 3.876018 3.858801 3.417016 34 H 3.192590 3.612342 4.998952 5.878804 5.632099 35 H 2.761858 4.048073 5.009117 5.062312 4.101972 36 H 7.271816 8.289978 9.586967 10.019023 9.199555 37 H 8.272360 9.073400 10.446783 11.099624 10.461921 38 H 9.975275 10.539629 11.924921 12.764256 12.310578 39 H 8.075303 8.096902 9.379066 10.520096 10.510209 40 H 5.840331 6.067443 7.410475 8.422185 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739386 3.977534 4.907894 4.960298 4.030886 45 H 3.453173 4.465106 5.683950 6.108611 5.413794 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009216 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363906 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985362 4.936097 0.000000 35 H 2.822184 7.099967 4.713901 3.478381 0.000000 36 H 7.829335 8.731722 8.488275 5.171523 5.219350 37 H 9.082466 8.325384 9.186801 5.558736 6.815428 38 H 10.966871 9.045887 10.806714 6.942826 8.936762 39 H 9.374326 7.323558 9.420946 4.961555 8.060678 40 H 7.073801 6.435467 7.515651 2.703087 5.604245 41 H 3.371247 5.057681 4.093762 3.176210 4.531421 42 H 3.392062 7.730220 4.620854 6.934217 6.071500 43 H 2.137771 7.852066 3.940466 6.552809 4.572810 44 H 2.797314 5.163314 2.684333 3.641833 2.564976 45 H 4.096402 4.613537 3.793061 2.552804 3.055611 46 H 4.260119 7.310127 6.158564 2.615636 3.063795 47 H 4.433354 8.529829 6.745896 3.862466 2.517341 48 H 3.079645 7.765013 5.621519 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185476 8.732029 9.991632 7.243301 5.377517 42 H 11.087156 12.184147 13.834845 11.494657 9.442908 43 H 9.714905 11.114560 13.068596 11.478566 9.188269 44 H 5.966014 7.011580 8.965278 8.253398 6.074683 45 H 4.771267 5.428265 7.243932 6.627372 4.575189 46 H 5.814011 6.860877 8.424755 6.308681 3.967766 47 H 5.432704 7.011863 8.900494 7.515369 5.117014 48 H 6.732085 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956910 4.509789 0.000000 45 H 4.539666 7.164237 6.067650 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758804 4.400523 47 H 4.916987 6.925738 6.014434 4.911436 4.844904 48 H 3.563083 5.188444 4.586214 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677043270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132980152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000012 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000204 -0.000003030 -0.000001899 2 9 -0.000000355 -0.000001682 -0.000000706 3 9 0.000002089 0.000002626 0.000001305 4 8 0.000000705 0.000000519 0.000000762 5 7 -0.000002079 0.000000764 0.000001028 6 7 -0.000002310 0.000001399 0.000001154 7 7 -0.000002849 0.000002350 0.000002092 8 7 0.000000498 -0.000000922 -0.000000699 9 7 0.000000161 0.000001951 0.000001244 10 6 -0.000002683 0.000002295 0.000001898 11 6 -0.000002222 0.000000878 0.000000890 12 6 -0.000001492 -0.000000297 0.000000002 13 6 0.000000120 -0.000000217 -0.000000187 14 6 0.000000791 -0.000001204 -0.000001001 15 6 0.000002312 -0.000001194 -0.000001223 16 6 0.000000408 -0.000001487 -0.000001033 17 6 -0.000000355 -0.000002576 -0.000001501 18 6 -0.000000016 -0.000001327 -0.000000939 19 6 -0.000000046 0.000001474 0.000000790 20 6 0.000000024 -0.000000701 -0.000000475 21 6 -0.000000656 -0.000001097 -0.000000432 22 6 -0.000000700 -0.000000377 -0.000000125 23 6 0.000000161 0.000000666 0.000000378 24 6 0.000000820 0.000001086 0.000000628 25 6 0.000000806 0.000000401 0.000000141 26 6 0.000000278 0.000000294 -0.000000080 27 6 0.000001185 0.000001297 0.000000553 28 6 0.000001570 0.000001569 0.000000677 29 6 0.000001092 0.000000882 0.000000336 30 6 0.000000429 -0.000000208 -0.000000226 31 6 0.000000167 -0.000000608 -0.000000275 32 1 -0.000003013 0.000003061 0.000002504 33 1 -0.000002298 0.000000684 0.000000834 34 1 0.000000577 0.000000495 0.000000166 35 1 0.000000339 -0.000001915 -0.000001364 36 1 -0.000000735 -0.000003144 -0.000001897 37 1 -0.000001302 -0.000001898 -0.000000960 38 1 -0.000001244 -0.000000687 -0.000000232 39 1 0.000001365 0.000001943 0.000000969 40 1 0.000001345 0.000000703 0.000000199 41 1 0.000001434 0.000001877 0.000000864 42 1 0.000001372 0.000001152 0.000000460 43 1 0.000000166 -0.000000811 -0.000000550 44 1 -0.000001925 -0.000000980 -0.000000394 45 1 -0.000001747 -0.000000713 -0.000000137 46 1 0.000002697 -0.000000426 -0.000000759 47 1 0.000002728 -0.000001903 -0.000001704 48 1 0.000002594 -0.000000961 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000099 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.73D-12 DEPred=-1.36D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.16230544D-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= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.567097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706258 2 9 0 -2.014385 10.796721 2.824225 3 9 0 2.463623 9.476469 0.054179 4 8 0 1.049207 8.394199 4.507266 5 7 0 1.083070 11.159938 5.095576 6 7 0 2.108599 10.875450 5.924764 7 7 0 2.701075 12.489787 4.454114 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051118 11.699770 5.501946 11 6 0 1.454292 12.114812 4.224518 12 6 0 -0.144479 10.404089 5.144573 13 6 0 -0.084109 9.167654 4.204789 14 6 0 -1.387658 8.321990 4.372562 15 6 0 -1.376610 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417346 10.052411 22 6 0 0.857275 5.852917 10.892011 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251889 5.351137 8.964621 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644540 2.768811 27 6 0 1.203583 9.323562 2.033314 28 6 0 1.350474 9.800571 0.738700 29 6 0 0.394055 10.599760 0.128395 30 6 0 -0.749459 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024322 11.735873 5.972661 33 1 0 0.793144 12.501550 3.462184 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956703 4.125365 36 1 0 -2.739551 7.104380 8.979587 37 1 0 -0.985691 6.851893 10.484631 38 1 0 0.697487 5.832479 11.965094 39 1 0 3.163875 4.934774 8.549111 40 1 0 1.454607 5.937134 7.061525 41 1 0 1.972564 8.706199 2.480950 42 1 0 0.543246 10.955755 -0.885255 43 1 0 -1.529957 11.547879 0.425558 44 1 0 -0.974891 11.057113 4.874048 45 1 0 -0.276507 10.078921 6.177708 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412723 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241501 4.796025 0.000000 5 N 5.414208 3.858133 5.491418 2.827820 0.000000 6 N 5.917865 5.159315 6.045407 3.047658 1.349146 7 N 7.604108 5.268641 5.338155 4.416484 2.190414 8 N 2.553794 5.229294 7.394499 2.727036 4.351483 9 N 9.344855 12.619542 13.023650 8.918790 10.073968 10 C 7.198366 5.800432 5.913238 3.990468 2.080810 11 C 6.559026 3.966095 5.036996 3.753266 1.344743 12 C 4.052473 3.005782 5.794374 2.422953 1.442423 13 C 4.016680 2.878503 4.879944 1.405037 2.474874 14 C 2.853982 2.985703 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200157 7.172788 2.922469 4.250477 17 C 1.714943 6.302268 9.520395 4.940308 5.874665 18 C 2.541743 6.310374 8.754564 4.026056 5.293259 19 C 8.184123 11.505256 12.134605 7.885956 9.077217 20 C 3.979970 7.583780 9.424364 4.683585 5.987948 21 C 4.700469 8.667722 10.763044 5.996170 6.959752 22 C 6.075080 9.888214 11.539890 6.874585 7.862194 23 C 6.759611 10.151805 11.112342 6.676526 7.915694 24 C 6.290314 9.249861 9.821362 5.529438 7.076567 25 C 4.973015 7.936094 8.907137 4.400259 6.065392 26 C 5.254804 2.375982 3.627868 2.357663 2.958246 27 C 6.423555 3.626439 2.351181 2.647260 3.572709 28 C 7.602490 4.082157 1.346369 4.033699 4.571843 29 C 7.848436 3.620342 2.355929 4.946537 5.045931 30 C 6.926557 2.346919 3.614125 4.796945 4.628601 31 C 5.593912 1.355657 4.073110 3.684526 3.622364 32 H 7.993127 6.874637 6.524501 4.708023 3.122810 33 H 6.729301 3.345991 4.853464 4.245950 2.133529 34 H 4.077171 4.769227 5.746979 0.978843 3.236512 35 H 2.858950 2.265099 6.244393 3.361204 4.105493 36 H 2.451056 7.214410 10.600128 6.001664 6.793049 37 H 4.426902 8.677655 11.295153 6.499878 7.202842 38 H 6.776670 10.749578 12.580452 7.893372 8.701768 39 H 7.115666 9.692838 9.658219 5.725029 7.416826 40 H 4.911202 7.321489 7.915042 3.567318 5.592913 41 H 6.561679 4.514852 2.593004 2.248530 3.694361 42 H 8.887255 4.508549 2.599745 5.991397 6.008614 43 H 7.368470 2.559788 4.514127 5.766986 5.365396 44 H 4.108791 2.313034 6.128046 3.364909 2.072402 45 H 3.472705 3.844646 6.735641 2.717753 2.046474 46 H 4.221845 4.646619 5.538235 2.604046 5.144140 47 H 3.518543 4.379327 6.626877 3.933249 5.938434 48 H 4.646058 3.475220 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389505 0.000000 9 N 9.081466 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342347 2.936242 9.932592 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707203 16 C 4.710346 6.397640 1.304286 8.879957 5.967907 17 C 5.995929 8.001180 2.305011 7.760186 7.316396 18 C 5.206637 7.320433 1.376170 6.856126 6.510825 19 C 8.151977 10.289237 6.471223 1.163349 9.004540 20 C 5.574080 7.803847 2.454857 5.389471 6.796505 21 C 6.461066 8.718071 3.724409 4.831536 7.646990 22 C 7.173925 9.428369 4.867730 3.509041 8.249329 23 C 7.105565 9.309144 5.075066 2.592284 8.079741 24 C 6.307083 8.456166 4.238822 3.509310 7.275577 25 C 5.490958 7.664798 2.858261 4.832212 6.593721 26 C 3.957332 4.230387 4.394374 11.253223 4.541371 27 C 4.286117 4.257668 5.157091 11.402464 4.592512 28 C 5.350269 4.781245 6.512013 12.711434 5.402561 29 C 6.050913 5.254178 7.185997 13.809731 6.094674 30 C 5.823052 5.227675 6.663081 13.695348 6.055426 31 C 4.846153 4.735519 5.331355 12.482889 5.329170 32 H 2.100622 2.150663 6.334479 9.547286 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146732 34 H 3.242904 4.991469 1.871942 8.084206 4.357450 35 H 5.084449 6.085215 3.317764 10.924895 6.118983 36 H 6.859845 8.892858 3.349004 7.722093 8.169666 37 H 6.823198 9.041307 4.066001 5.637483 8.038961 38 H 7.994272 10.234693 5.828123 3.490079 9.040850 39 H 6.579699 8.605893 4.881070 3.490957 7.420451 40 H 5.109491 7.161671 2.511446 5.648274 6.179733 41 H 4.072347 4.328931 4.902366 10.586848 4.387615 42 H 6.988071 5.959727 8.262316 14.807612 6.902124 43 H 6.628161 5.917608 7.425744 14.614082 6.839520 44 H 3.262655 3.967572 4.052663 10.891575 4.125047 45 H 2.527286 4.201077 2.745477 9.134498 3.762565 46 H 5.591099 6.853014 2.959149 9.580233 6.575725 47 H 6.617682 7.836873 3.472865 10.541554 7.684961 48 H 6.028995 6.810045 4.157532 11.270976 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619397 4.331685 4.226574 3.661960 4.345279 19 C 10.280564 8.883287 8.850661 8.888980 9.228019 20 C 7.320889 5.299319 5.225561 4.916104 5.463686 21 C 8.295171 6.323289 6.462114 6.129654 6.763748 22 C 9.166418 7.399305 7.522807 7.323883 7.871965 23 C 9.169139 7.597752 7.555083 7.514611 7.902887 24 C 8.297713 6.772567 6.532893 6.569572 6.831098 25 C 7.331456 5.582437 5.284257 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557431 3.558756 2.529379 3.631770 3.688133 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494186 5.048796 4.347016 5.135726 5.138182 30 C 4.200653 4.366719 3.844401 4.425716 4.666267 31 C 3.552005 3.092122 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552559 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364503 2.663456 1.921355 2.472201 3.049020 35 H 4.863113 2.745081 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534685 6.468536 6.753667 6.299219 7.052492 38 H 9.997849 8.253971 8.482725 8.257848 8.857757 39 H 8.554398 7.242202 6.880393 7.045087 7.164569 40 H 6.797964 5.117173 4.578739 4.582198 4.736002 41 H 3.863584 3.802576 2.722951 3.875165 3.838182 42 H 5.318195 6.093941 5.431337 6.189486 6.109519 43 H 4.864078 5.049447 4.694522 5.099554 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515929 10.419089 7.308478 28 C 6.129099 8.515566 7.875229 11.751149 8.693063 29 C 6.577129 8.977055 8.523975 12.809310 9.494954 30 C 5.864782 8.201886 7.933821 12.641658 9.044853 31 C 4.514001 6.830156 6.574577 11.406431 7.713089 32 H 6.758559 7.926609 7.030998 8.800449 7.105325 33 H 5.676883 7.564090 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889207 7.110278 6.236288 9.646884 6.839751 42 H 7.644922 10.048573 9.603941 13.824435 10.567570 43 H 6.510076 8.765696 8.639043 13.542101 9.826069 44 H 3.359335 5.080120 4.953220 9.799772 6.063434 45 H 2.559069 3.872506 3.486171 8.044690 4.415596 46 H 2.756284 4.797770 4.168815 8.517946 5.050222 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949209 7.849425 6.649562 27 C 8.626993 9.520599 9.268623 8.057426 6.989168 28 C 10.013290 10.904904 10.627502 9.395519 8.354356 29 C 10.780206 11.772956 11.622263 10.444064 9.319509 30 C 10.267458 11.363568 11.376868 10.291344 9.073669 31 C 8.911890 10.034649 10.110763 9.076600 7.823986 32 H 7.864957 8.296948 8.020491 7.270364 6.782664 33 H 9.012675 9.970494 10.030217 9.139646 8.090993 34 H 5.029858 5.920568 5.767981 4.661203 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174316 8.951594 8.567903 7.305645 6.341111 42 H 11.858774 12.839063 12.658868 11.460857 10.359857 43 H 11.003298 12.152288 12.248395 11.207924 9.956680 44 H 7.009007 8.164334 8.485001 7.726775 6.498039 45 H 5.334351 6.431891 6.740052 6.042484 4.861830 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412418 6.187827 6.973165 7.047657 33 H 3.029303 3.508524 3.875986 3.858785 3.417018 34 H 3.192592 3.612350 4.998960 5.878809 5.632100 35 H 2.761854 4.048068 5.009110 5.062303 4.101963 36 H 7.271816 8.289981 9.586968 10.019020 9.199550 37 H 8.272369 9.073414 10.446795 11.099632 10.461925 38 H 9.975282 10.539642 11.924935 12.764266 12.310582 39 H 8.075297 8.096902 9.379068 10.520096 10.510205 40 H 5.840324 6.067439 7.410473 8.422182 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977527 4.907884 4.960283 4.030868 45 H 3.453171 4.465113 5.683955 6.108609 5.413784 46 H 3.330038 3.685501 4.786100 5.491259 5.257750 47 H 4.009213 4.748961 5.679622 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363940 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985346 4.936071 0.000000 35 H 2.822176 7.099967 4.713913 3.478381 0.000000 36 H 7.829331 8.731684 8.488292 5.171523 5.219350 37 H 9.082469 8.325344 9.186818 5.558741 6.815431 38 H 10.966873 9.045835 10.806717 6.942829 8.936764 39 H 9.374319 7.323483 9.420896 4.961547 8.060676 40 H 7.073791 6.435405 7.515606 2.703075 5.604244 41 H 3.371247 5.057735 4.093720 3.176222 4.531418 42 H 3.392061 7.730296 4.620840 6.934223 6.071490 43 H 2.137772 7.852115 3.940481 6.552810 4.572801 44 H 2.797297 5.163312 2.684345 3.641835 2.564980 45 H 4.096390 4.613531 3.793066 2.552807 3.055597 46 H 4.260120 7.310132 6.158547 2.615642 3.063795 47 H 4.433351 8.529830 6.745893 3.862470 2.517341 48 H 3.079646 7.765031 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732046 9.991650 7.243303 5.377515 42 H 11.087152 12.184155 13.834855 11.494658 9.442905 43 H 9.714897 11.114561 13.068596 11.478560 9.188261 44 H 5.966035 7.011607 8.965299 8.253394 6.074677 45 H 4.771268 5.428281 7.243948 6.627370 4.575181 46 H 5.814006 6.860875 8.424755 6.308688 3.967774 47 H 5.432696 7.011857 8.900491 7.515379 5.117026 48 H 6.732081 8.111646 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956894 4.509769 0.000000 45 H 4.539681 7.164236 6.067636 1.773169 0.000000 46 H 3.523848 6.455176 6.092782 4.758808 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844895 48 H 3.563075 5.188438 4.586214 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678517385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134454471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000203 -0.000003004 -0.000001864 2 9 -0.000000696 -0.000001478 -0.000001147 3 9 0.000002120 0.000002643 0.000001303 4 8 0.000000551 0.000001005 -0.000000069 5 7 -0.000002026 0.000000622 0.000000519 6 7 -0.000002144 0.000001442 0.000001574 7 7 -0.000002854 0.000001905 0.000001677 8 7 0.000000397 -0.000000846 -0.000000608 9 7 0.000000129 0.000001961 0.000001252 10 6 -0.000002737 0.000002350 0.000001954 11 6 -0.000002476 0.000001492 0.000001423 12 6 -0.000001380 -0.000000453 0.000000055 13 6 0.000000128 -0.000000124 -0.000000048 14 6 0.000000728 -0.000001395 -0.000000911 15 6 0.000002277 -0.000001098 -0.000001057 16 6 0.000000289 -0.000001761 -0.000001197 17 6 -0.000000387 -0.000002516 -0.000001619 18 6 0.000000021 -0.000001460 -0.000000806 19 6 0.000000058 0.000001435 0.000000777 20 6 0.000000038 -0.000000656 -0.000000403 21 6 -0.000000716 -0.000001040 -0.000000629 22 6 -0.000000525 -0.000000448 -0.000000166 23 6 0.000000055 0.000000692 0.000000533 24 6 0.000000769 0.000001083 0.000000613 25 6 0.000000765 0.000000394 0.000000110 26 6 0.000000754 0.000000053 0.000000160 27 6 0.000001182 0.000001218 0.000000615 28 6 0.000001352 0.000001617 0.000000784 29 6 0.000001152 0.000000833 0.000000393 30 6 0.000000498 -0.000000229 -0.000000230 31 6 0.000000163 -0.000000444 -0.000000513 32 1 -0.000003000 0.000003033 0.000002466 33 1 -0.000002287 0.000000693 0.000000897 34 1 0.000000517 0.000000416 0.000000214 35 1 0.000000372 -0.000002058 -0.000001282 36 1 -0.000000660 -0.000003145 -0.000001860 37 1 -0.000001304 -0.000001868 -0.000000979 38 1 -0.000001230 -0.000000676 -0.000000224 39 1 0.000001361 0.000001925 0.000000988 40 1 0.000001309 0.000000710 0.000000207 41 1 0.000001482 0.000001805 0.000000974 42 1 0.000001358 0.000001138 0.000000520 43 1 0.000000147 -0.000000818 -0.000000539 44 1 -0.000001729 -0.000001060 -0.000000241 45 1 -0.000001663 -0.000000543 -0.000000032 46 1 0.000002723 -0.000000435 -0.000000765 47 1 0.000002725 -0.000001954 -0.000001736 48 1 0.000002598 -0.000000954 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000888 RMS 0.000000112 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= 2.86D-11 DEPred=-1.57D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.46874636D-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= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.028056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984254 6.706266 2 9 0 -2.014386 10.796716 2.824213 3 9 0 2.463649 9.476476 0.054206 4 8 0 1.049205 8.394196 4.507268 5 7 0 1.083062 11.159948 5.095567 6 7 0 2.108616 10.875458 5.924723 7 7 0 2.701038 12.489820 4.454079 8 7 0 -0.529426 7.361497 6.476582 9 7 0 3.814998 4.264343 11.912642 10 6 0 3.051117 11.699791 5.501891 11 6 0 1.454250 12.114841 4.224515 12 6 0 -0.144478 10.404085 5.144581 13 6 0 -0.084110 9.167653 4.204795 14 6 0 -1.387659 8.321988 4.372566 15 6 0 -1.376609 7.099725 3.447348 16 6 0 -1.519676 7.874207 5.800052 17 6 0 -2.201419 7.296703 8.061926 18 6 0 -0.888165 7.035727 7.764613 19 6 0 3.016107 4.736554 11.211094 20 6 0 0.111774 6.450662 8.664175 21 6 0 -0.089850 6.417353 10.052415 22 6 0 0.857279 5.852921 10.892013 23 6 0 2.034549 5.316103 10.349397 24 6 0 2.251877 5.351111 8.964619 25 6 0 1.295170 5.914851 8.134209 26 6 0 0.062804 9.644540 2.768818 27 6 0 1.203594 9.323565 2.033329 28 6 0 1.350494 9.800575 0.738718 29 6 0 0.394078 10.599762 0.128405 30 6 0 -0.749443 10.926330 0.851615 31 6 0 -0.894093 10.448234 2.145016 32 1 0 4.024333 11.735895 5.972578 33 1 0 0.793078 12.501585 3.462206 34 1 0 0.850101 7.942038 5.352280 35 1 0 -2.242517 8.956699 4.125369 36 1 0 -2.739548 7.104389 8.979596 37 1 0 -0.985678 6.851914 10.484637 38 1 0 0.697498 5.832492 11.965098 39 1 0 3.163855 4.934734 8.549107 40 1 0 1.454589 5.937102 7.061524 41 1 0 1.972573 8.706204 2.480972 42 1 0 0.543277 10.955757 -0.885244 43 1 0 -1.529939 11.547875 0.425552 44 1 0 -0.974900 11.057102 4.874068 45 1 0 -0.276489 10.078916 6.177718 46 1 0 -0.498332 6.482902 3.651046 47 1 0 -2.273693 6.494701 3.601349 48 1 0 -1.346460 7.412722 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241505 4.796014 0.000000 5 N 5.414209 3.858130 5.491395 2.827830 0.000000 6 N 5.917886 5.159312 6.045343 3.047653 1.349146 7 N 7.604108 5.268613 5.338116 4.416505 2.190414 8 N 2.553794 5.229305 7.394494 2.727038 4.351500 9 N 9.344855 12.619554 13.023631 8.918792 10.073994 10 C 7.198383 5.800415 5.913164 3.990474 2.080810 11 C 6.559015 3.966073 5.036996 3.753293 1.344743 12 C 4.052468 3.005798 5.794368 2.422953 1.442423 13 C 4.016678 2.878510 4.879942 1.405037 2.474874 14 C 2.853982 2.985709 5.900310 2.441652 3.831607 15 C 3.744808 3.802999 5.648889 2.946805 5.025139 16 C 1.735294 4.200168 7.172788 2.922470 4.250487 17 C 1.714943 6.302278 9.520392 4.940308 5.874672 18 C 2.541743 6.310385 8.754558 4.026057 5.293273 19 C 8.184123 11.505268 12.134587 7.885957 9.077242 20 C 3.979970 7.583792 9.424354 4.683586 5.987967 21 C 4.700469 8.667731 10.763028 5.996166 6.959761 22 C 6.075080 9.888224 11.539872 6.874583 7.862208 23 C 6.759610 10.151817 11.112326 6.676528 7.915718 24 C 6.290314 9.249875 9.821351 5.529445 7.076601 25 C 4.973015 7.936108 8.907130 4.400267 6.065425 26 C 5.254804 2.375983 3.627868 2.357659 2.958234 27 C 6.423555 3.626440 2.351181 2.647251 3.572692 28 C 7.602492 4.082157 1.346370 4.033690 4.571821 29 C 7.848442 3.620341 2.355929 4.946530 5.045909 30 C 6.926565 2.346918 3.614125 4.796941 4.628583 31 C 5.593917 1.355657 4.073110 3.684524 3.622351 32 H 7.993152 6.874619 6.524403 4.708022 3.122810 33 H 6.729276 3.345963 4.853509 4.245986 2.133530 34 H 4.077172 4.769234 5.746967 0.978843 3.236529 35 H 2.858949 2.265107 6.244401 3.361204 4.105492 36 H 2.451057 7.214421 10.600125 6.001664 6.793055 37 H 4.426903 8.677660 11.295135 6.499870 7.202841 38 H 6.776671 10.749586 12.580431 7.893367 8.701776 39 H 7.115665 9.692854 9.658212 5.725040 7.416868 40 H 4.911201 7.321505 7.915041 3.567333 5.592954 41 H 6.561675 4.514853 2.593004 2.248518 3.694346 42 H 8.887263 4.508548 2.599744 5.991389 6.008590 43 H 7.368479 2.559787 4.514126 5.766982 5.365380 44 H 4.108768 2.313058 6.128056 3.364909 2.072401 45 H 3.472712 3.844674 6.735629 2.717747 2.046475 46 H 4.221851 4.646619 5.538238 2.604042 5.144143 47 H 3.518552 4.379328 6.626886 3.933246 5.938436 48 H 4.646063 3.475215 4.927561 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428514 6.389532 0.000000 9 N 9.081506 11.159280 7.616897 0.000000 10 C 1.321597 1.358164 5.708862 9.847189 0.000000 11 C 2.203400 1.322040 5.621482 11.238806 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466748 13 C 3.268455 4.342348 2.936243 9.932593 4.233654 14 C 4.599276 5.839085 2.466980 10.019225 5.691016 15 C 5.704414 6.833289 3.156343 10.327312 6.707198 16 C 4.710367 6.397652 1.304286 8.879957 5.967926 17 C 5.995959 8.001194 2.305011 7.760186 7.316426 18 C 5.206671 7.320460 1.376170 6.856125 6.510863 19 C 8.152018 10.289298 6.471223 1.163349 9.004604 20 C 5.574119 7.803886 2.454857 5.389471 6.796553 21 C 6.461099 8.718101 3.724408 4.831536 7.647032 22 C 7.173960 9.428408 4.867729 3.509040 8.249378 23 C 7.105608 9.309200 5.075066 2.592284 8.079802 24 C 6.307131 8.456233 4.238823 3.509310 7.275645 25 C 5.491006 7.664858 2.858261 4.832212 6.593784 26 C 3.957303 4.230367 4.394375 11.253222 4.541339 27 C 4.286068 4.257645 5.157088 11.402455 4.592462 28 C 5.350213 4.781205 6.512011 12.711421 5.402495 29 C 6.050864 5.254126 7.185998 13.809724 6.094609 30 C 5.823016 5.227626 6.663085 13.695347 6.055375 31 C 4.846129 4.735484 5.331360 12.482891 5.329135 32 H 2.100622 2.150663 6.334517 9.547370 1.081666 33 H 3.230931 2.150410 6.103768 12.181709 3.146732 34 H 3.242916 4.991498 1.871944 8.084207 4.357472 35 H 5.084454 6.085206 3.317764 10.924895 6.118981 36 H 6.859877 8.892871 3.349003 7.722092 8.169697 37 H 6.823224 9.041321 4.065998 5.637483 8.038992 38 H 7.994303 10.234724 5.828122 3.490079 9.040894 39 H 6.579751 8.605973 4.881072 3.490956 7.420528 40 H 5.109543 7.161740 2.511448 5.648274 6.179801 41 H 4.072295 4.328921 4.902360 10.586834 4.387569 42 H 6.988017 5.959669 8.262317 14.807602 6.902053 43 H 6.628130 5.917556 7.425750 14.614083 6.839471 44 H 3.262658 3.967567 4.052653 10.891567 4.125048 45 H 2.527294 4.201078 2.745481 9.134489 3.762571 46 H 5.591095 6.853021 2.959147 9.580229 6.575724 47 H 6.617684 7.836872 3.472862 10.541549 7.684961 48 H 6.028982 6.810035 4.157530 11.270972 6.880160 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413828 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732625 4.781309 3.914690 4.691849 18 C 6.619411 4.331683 4.226573 3.661959 4.345279 19 C 10.280603 8.883287 8.850661 8.888980 9.228016 20 C 7.320912 5.299317 5.225561 4.916103 5.463685 21 C 8.295182 6.323279 6.462109 6.129652 6.763748 22 C 9.166437 7.399297 7.522802 7.323881 7.871964 23 C 9.169175 7.597752 7.555084 7.514610 7.902884 24 C 8.297761 6.772573 6.532898 6.569572 6.831093 25 C 7.331500 5.582444 5.284262 5.209783 5.523494 26 C 3.187094 2.502824 1.520208 2.534757 3.001399 27 C 3.557435 3.558751 2.529377 3.631773 3.688138 28 C 4.185377 4.691567 3.804256 4.784199 4.697697 29 C 4.494168 5.048797 4.347016 5.135732 5.138188 30 C 4.200629 4.366725 3.844402 4.425722 4.666270 31 C 3.551987 3.092130 2.557079 3.118736 3.625108 32 H 3.131238 4.454018 5.157541 6.595791 7.552552 33 H 1.080664 2.847613 3.526471 4.801396 5.821328 34 H 4.364532 2.663457 1.921355 2.472200 3.049015 35 H 4.863104 2.745085 2.170146 1.093045 2.158209 36 H 8.081050 5.685923 5.840132 4.953269 5.697665 37 H 8.534681 6.468519 6.753658 6.299215 7.052494 38 H 9.997860 8.253958 8.482718 8.257845 8.857757 39 H 8.554460 7.242214 6.880402 7.045088 7.164562 40 H 6.798020 5.117189 4.578750 4.582199 4.735994 41 H 3.863600 3.802567 2.722947 3.875166 3.838187 42 H 5.318175 6.093943 5.431337 6.189493 6.109525 43 H 4.864048 5.049455 4.694524 5.099560 5.379666 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309902 1.091116 2.181705 2.753193 4.188170 46 H 5.988338 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711520 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214309 6.515924 10.419080 7.308472 28 C 6.129101 8.515565 7.875226 11.751138 8.693056 29 C 6.577133 8.977058 8.523976 12.809302 9.494951 30 C 5.864789 8.201892 7.933825 12.641657 9.044855 31 C 4.514007 6.830160 6.574581 11.406434 7.713093 32 H 6.758583 7.926651 7.031046 8.800531 7.105386 33 H 5.676881 7.564076 7.156318 11.192981 8.008641 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889204 7.110271 6.236279 9.646870 6.839740 42 H 7.644927 10.048577 9.603941 13.824426 10.567568 43 H 6.510084 8.765704 8.639050 13.542103 9.826074 44 H 3.359323 5.080098 4.953204 9.799763 6.063420 45 H 2.559079 3.872506 3.486170 8.044681 4.415592 46 H 2.756284 4.797774 4.168815 8.517942 5.050221 47 H 2.702939 4.532680 4.420992 9.432989 5.596839 48 H 3.435155 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967988 8.999659 8.949208 7.849428 6.649566 27 C 8.626981 9.520587 9.268615 8.057423 6.989166 28 C 10.013278 10.904891 10.627492 9.395513 8.354352 29 C 10.780200 11.772949 11.622258 10.444062 9.319509 30 C 10.267457 11.363567 11.376868 10.291347 9.073673 31 C 8.911890 10.034649 10.110766 9.076606 7.823993 32 H 7.865015 8.297015 8.020568 7.270446 6.782738 33 H 9.012675 9.970501 10.030244 9.139689 8.091031 34 H 5.029855 5.920566 5.767983 4.661209 3.470836 35 H 6.797951 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174300 8.951576 8.567890 7.305637 6.341105 42 H 11.858767 12.839055 12.658861 11.460854 10.359856 43 H 11.003300 12.152289 12.248398 11.207929 9.956686 44 H 7.008985 8.164316 8.484991 7.726774 6.498037 45 H 5.334338 6.431878 6.740044 6.042483 4.861832 46 H 6.414723 7.393657 7.255674 6.089224 4.861901 47 H 6.811124 7.960444 8.092354 7.110081 5.798261 48 H 7.818085 8.910452 8.888918 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507410 5.412355 6.187744 6.973085 7.047596 33 H 3.029322 3.508564 3.876023 3.858803 3.417014 34 H 3.192589 3.612341 4.998951 5.878803 5.632098 35 H 2.761858 4.048074 5.009118 5.062313 4.101973 36 H 7.271816 8.289977 9.586967 10.019023 9.199556 37 H 8.272359 9.073399 10.446781 11.099623 10.461921 38 H 9.975275 10.539627 11.924919 12.764255 12.310578 39 H 8.075304 8.096902 9.379065 10.520096 10.510210 40 H 5.840332 6.067443 7.410475 8.422186 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739387 3.977535 4.907896 4.960300 4.030889 45 H 3.453173 4.465105 5.683949 6.108611 5.413795 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009216 4.748966 5.679630 6.002489 5.433573 48 H 2.665095 3.207627 3.966957 4.283558 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363900 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428293 4.985366 4.936102 0.000000 35 H 2.822185 7.099967 4.713899 3.478381 0.000000 36 H 7.829336 8.731729 8.488272 5.171523 5.219350 37 H 9.082466 8.325393 9.186800 5.558735 6.815427 38 H 10.966871 9.045899 10.806716 6.942826 8.936762 39 H 9.374327 7.323572 9.420954 4.961556 8.060678 40 H 7.073802 6.435479 7.515658 2.703088 5.604245 41 H 3.371247 5.057673 4.093769 3.176209 4.531421 42 H 3.392062 7.730207 4.620855 6.934216 6.071501 43 H 2.137771 7.852057 3.940462 6.552809 4.572812 44 H 2.797317 5.163314 2.684331 3.641832 2.564975 45 H 4.096403 4.613538 3.793060 2.552803 3.055614 46 H 4.260119 7.310127 6.158567 2.615635 3.063795 47 H 4.433354 8.529829 6.745896 3.862465 2.517341 48 H 3.079645 7.765010 5.621520 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307885 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185475 8.732027 9.991630 7.243300 5.377517 42 H 11.087156 12.184146 13.834844 11.494657 9.442908 43 H 9.714906 11.114561 13.068596 11.478566 9.188270 44 H 5.966011 7.011577 8.965275 8.253399 6.074683 45 H 4.771267 5.428263 7.243931 6.627372 4.575190 46 H 5.814012 6.860877 8.424755 6.308680 3.967764 47 H 5.432705 7.011864 8.900494 7.515367 5.117012 48 H 6.732085 8.111646 9.907444 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956913 4.509792 0.000000 45 H 4.539664 7.164238 6.067651 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758804 4.400523 47 H 4.916988 6.925739 6.014435 4.911435 4.844905 48 H 3.563084 5.188445 4.586214 4.420223 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676765815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132702660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3027 2457. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000209 -0.000003033 -0.000001902 2 9 -0.000000301 -0.000001713 -0.000000660 3 9 0.000002096 0.000002622 0.000001297 4 8 0.000000723 0.000000462 0.000000854 5 7 -0.000002108 0.000000785 0.000001096 6 7 -0.000002310 0.000001396 0.000001088 7 7 -0.000002834 0.000002406 0.000002152 8 7 0.000000511 -0.000000938 -0.000000707 9 7 0.000000156 0.000001955 0.000001236 10 6 -0.000002682 0.000002282 0.000001904 11 6 -0.000002198 0.000000788 0.000000828 12 6 -0.000001504 -0.000000274 -0.000000007 13 6 0.000000124 -0.000000214 -0.000000210 14 6 0.000000802 -0.000001179 -0.000001010 15 6 0.000002315 -0.000001203 -0.000001240 16 6 0.000000417 -0.000001462 -0.000000998 17 6 -0.000000348 -0.000002582 -0.000001502 18 6 -0.000000013 -0.000001311 -0.000000948 19 6 0.000000020 0.000001432 0.000000861 20 6 0.000000017 -0.000000699 -0.000000489 21 6 -0.000000672 -0.000001093 -0.000000415 22 6 -0.000000772 -0.000000342 -0.000000108 23 6 0.000000174 0.000000660 0.000000364 24 6 0.000000822 0.000001093 0.000000566 25 6 0.000000806 0.000000407 0.000000122 26 6 0.000000218 0.000000323 -0.000000120 27 6 0.000001179 0.000001306 0.000000555 28 6 0.000001601 0.000001553 0.000000683 29 6 0.000001085 0.000000894 0.000000314 30 6 0.000000408 -0.000000203 -0.000000214 31 6 0.000000161 -0.000000631 -0.000000229 32 1 -0.000003014 0.000003065 0.000002510 33 1 -0.000002311 0.000000689 0.000000815 34 1 0.000000585 0.000000498 0.000000165 35 1 0.000000336 -0.000001894 -0.000001378 36 1 -0.000000741 -0.000003143 -0.000001900 37 1 -0.000001296 -0.000001904 -0.000000962 38 1 -0.000001249 -0.000000687 -0.000000220 39 1 0.000001374 0.000001940 0.000000961 40 1 0.000001345 0.000000702 0.000000207 41 1 0.000001425 0.000001888 0.000000849 42 1 0.000001375 0.000001156 0.000000446 43 1 0.000000166 -0.000000808 -0.000000551 44 1 -0.000001949 -0.000000972 -0.000000412 45 1 -0.000001752 -0.000000729 -0.000000153 46 1 0.000002695 -0.000000425 -0.000000758 47 1 0.000002729 -0.000001898 -0.000001701 48 1 0.000002594 -0.000000963 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000992 RMS 0.000000124 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= -1.59D-11 DEPred=-2.03D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.82841948D-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= 2.44355849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D9 3.06137 0.00000 0.00000 0.00001 0.00001 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58915 0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47955 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65990 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70880 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00001 0.00001 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 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-0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.430773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984248 6.706258 2 9 0 -2.014385 10.796721 2.824227 3 9 0 2.463620 9.476468 0.054177 4 8 0 1.049207 8.394199 4.507266 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108598 10.875450 5.924766 7 7 0 2.701077 12.489785 4.454116 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815004 4.264363 11.912645 10 6 0 3.051118 11.699769 5.501950 11 6 0 1.454294 12.114811 4.224518 12 6 0 -0.144479 10.404089 5.144572 13 6 0 -0.084108 9.167654 4.204788 14 6 0 -1.387658 8.321990 4.372561 15 6 0 -1.376610 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016112 4.736572 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417346 10.052411 22 6 0 0.857274 5.852917 10.892011 23 6 0 2.034553 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964621 25 6 0 1.295182 5.914874 8.134209 26 6 0 0.062800 9.644540 2.768810 27 6 0 1.203582 9.323561 2.033312 28 6 0 1.350472 9.800571 0.738699 29 6 0 0.394053 10.599760 0.128395 30 6 0 -0.749461 10.926332 0.851615 31 6 0 -0.894100 10.448237 2.145017 32 1 0 4.024320 11.735873 5.972667 33 1 0 0.793149 12.501547 3.462183 34 1 0 0.850103 7.942045 5.352279 35 1 0 -2.242515 8.956703 4.125364 36 1 0 -2.739551 7.104380 8.979586 37 1 0 -0.985692 6.851892 10.484631 38 1 0 0.697487 5.832478 11.965094 39 1 0 3.163876 4.934776 8.549111 40 1 0 1.454607 5.937136 7.061526 41 1 0 1.972564 8.706198 2.480948 42 1 0 0.543243 10.955755 -0.885256 43 1 0 -1.529958 11.547880 0.425559 44 1 0 -0.974891 11.057114 4.874046 45 1 0 -0.276509 10.078921 6.177707 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412722 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893124 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241500 4.796026 0.000000 5 N 5.414207 3.858132 5.491420 2.827819 0.000000 6 N 5.917863 5.159315 6.045412 3.047659 1.349146 7 N 7.604107 5.268642 5.338158 4.416483 2.190414 8 N 2.553794 5.229293 7.394500 2.727036 4.351482 9 N 9.344855 12.619541 13.023653 8.918790 10.073967 10 C 7.198365 5.800433 5.913244 3.990468 2.080810 11 C 6.559026 3.966095 5.036996 3.753264 1.344743 12 C 4.052473 3.005780 5.794375 2.422953 1.442423 13 C 4.016680 2.878502 4.879944 1.405037 2.474874 14 C 2.853981 2.985702 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648881 2.946809 5.025138 16 C 1.735293 4.200156 7.172788 2.922469 4.250477 17 C 1.714943 6.302266 9.520395 4.940308 5.874664 18 C 2.541743 6.310372 8.754565 4.026056 5.293258 19 C 8.184123 11.505254 12.134607 7.885955 9.077216 20 C 3.979970 7.583779 9.424365 4.683585 5.987947 21 C 4.700469 8.667721 10.763046 5.996170 6.959752 22 C 6.075080 9.888213 11.539892 6.874585 7.862194 23 C 6.759611 10.151803 11.112344 6.676526 7.915693 24 C 6.290315 9.249860 9.821364 5.529437 7.076566 25 C 4.973016 7.936093 8.907139 4.400259 6.065391 26 C 5.254803 2.375981 3.627868 2.357664 2.958246 27 C 6.423555 3.626439 2.351181 2.647261 3.572710 28 C 7.602489 4.082157 1.346369 4.033700 4.571845 29 C 7.848435 3.620342 2.355929 4.946538 5.045932 30 C 6.926556 2.346920 3.614125 4.796946 4.628602 31 C 5.593911 1.355657 4.073110 3.684526 3.622364 32 H 7.993125 6.874638 6.524509 4.708023 3.122810 33 H 6.729302 3.345992 4.853461 4.245948 2.133529 34 H 4.077171 4.769226 5.746980 0.978843 3.236511 35 H 2.858950 2.265098 6.244392 3.361204 4.105493 36 H 2.451056 7.214409 10.600128 6.001664 6.793049 37 H 4.426902 8.677653 11.295154 6.499878 7.202842 38 H 6.776670 10.749577 12.580454 7.893372 8.701768 39 H 7.115666 9.692837 9.658221 5.725028 7.416825 40 H 4.911202 7.321487 7.915044 3.567318 5.592911 41 H 6.561679 4.514852 2.593004 2.248532 3.694362 42 H 8.887254 4.508549 2.599745 5.991398 6.008615 43 H 7.368468 2.559789 4.514127 5.766986 5.365397 44 H 4.108792 2.313031 6.128045 3.364909 2.072403 45 H 3.472704 3.844643 6.735642 2.717753 2.046474 46 H 4.221845 4.646619 5.538236 2.604047 5.144140 47 H 3.518543 4.379327 6.626876 3.933249 5.938434 48 H 4.646058 3.475221 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428484 6.389503 0.000000 9 N 9.081464 11.159213 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847121 0.000000 11 C 2.203400 1.322040 5.621462 11.238762 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268463 4.342347 2.936242 9.932592 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833291 3.156346 10.327316 6.707203 16 C 4.710345 6.397640 1.304286 8.879957 5.967905 17 C 5.995927 8.001179 2.305011 7.760186 7.316394 18 C 5.206635 7.320432 1.376170 6.856125 6.510823 19 C 8.151975 10.289234 6.471223 1.163349 9.004537 20 C 5.574078 7.803844 2.454857 5.389471 6.796502 21 C 6.461064 8.718070 3.724410 4.831536 7.646987 22 C 7.173923 9.428367 4.867730 3.509040 8.249326 23 C 7.105563 9.309141 5.075066 2.592284 8.079738 24 C 6.307081 8.456163 4.238822 3.509309 7.275573 25 C 5.490956 7.664795 2.858261 4.832211 6.593718 26 C 3.957333 4.230389 4.394374 11.253223 4.541373 27 C 4.286120 4.257671 5.157092 11.402465 4.592516 28 C 5.350273 4.781249 6.512014 12.711435 5.402566 29 C 6.050916 5.254181 7.185997 13.809732 6.094679 30 C 5.823054 5.227678 6.663081 13.695348 6.055429 31 C 4.846154 4.735521 5.331355 12.482888 5.329172 32 H 2.100622 2.150663 6.334477 9.547282 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242903 4.991468 1.871942 8.084205 4.357449 35 H 5.084449 6.085216 3.317764 10.924895 6.118983 36 H 6.859843 8.892857 3.349004 7.722093 8.169664 37 H 6.823197 9.041306 4.066001 5.637483 8.038958 38 H 7.994271 10.234691 5.828123 3.490079 9.040847 39 H 6.579697 8.605890 4.881070 3.490957 7.420448 40 H 5.109489 7.161668 2.511446 5.648274 6.179730 41 H 4.072351 4.328932 4.902367 10.586850 4.387619 42 H 6.988074 5.959731 8.262316 14.807613 6.902129 43 H 6.628162 5.917612 7.425743 14.614082 6.839523 44 H 3.262655 3.967572 4.052664 10.891575 4.125047 45 H 2.527285 4.201077 2.745477 9.134499 3.762565 46 H 5.591100 6.853015 2.959149 9.580233 6.575726 47 H 6.617682 7.836873 3.472865 10.541554 7.684961 48 H 6.028995 6.810046 4.157532 11.270976 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619396 4.331685 4.226574 3.661960 4.345279 19 C 10.280562 8.883287 8.850661 8.888980 9.228019 20 C 7.320888 5.299320 5.225562 4.916104 5.463686 21 C 8.295170 6.323289 6.462115 6.129654 6.763748 22 C 9.166417 7.399305 7.522807 7.323883 7.871965 23 C 9.169138 7.597753 7.555084 7.514611 7.902887 24 C 8.297710 6.772567 6.532893 6.569572 6.831098 25 C 7.331454 5.582437 5.284257 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557431 3.558756 2.529380 3.631770 3.688132 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494187 5.048796 4.347016 5.135726 5.138182 30 C 4.200654 4.366718 3.844401 4.425715 4.666266 31 C 3.552006 3.092121 2.557076 3.118730 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552560 33 H 1.080664 2.847615 3.526455 4.801396 5.821318 34 H 4.364501 2.663456 1.921355 2.472201 3.049021 35 H 4.863114 2.745080 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534685 6.468537 6.753668 6.299219 7.052492 38 H 9.997849 8.253972 8.482726 8.257848 8.857756 39 H 8.554395 7.242201 6.880393 7.045087 7.164569 40 H 6.797962 5.117173 4.578738 4.582197 4.736002 41 H 3.863584 3.802577 2.722952 3.875165 3.838182 42 H 5.318196 6.093941 5.431337 6.189486 6.109519 43 H 4.864079 5.049445 4.694521 5.099553 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753181 4.188162 46 H 5.988324 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711517 3.507577 2.172282 1.092946 48 H 5.768980 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716798 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850543 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515929 10.419091 7.308479 28 C 6.129099 8.515566 7.875230 11.751151 8.693063 29 C 6.577128 8.977054 8.523975 12.809310 9.494954 30 C 5.864781 8.201885 7.933821 12.641658 9.044853 31 C 4.514001 6.830155 6.574576 11.406431 7.713088 32 H 6.758557 7.926606 7.030995 8.800445 7.105321 33 H 5.676883 7.564091 7.156314 11.192947 8.008627 34 H 2.412662 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889208 7.110279 6.236289 9.646886 6.839752 42 H 7.644921 10.048573 9.603941 13.824436 10.567571 43 H 6.510075 8.765695 8.639042 13.542100 9.826068 44 H 3.359335 5.080121 4.953221 9.799773 6.063435 45 H 2.559068 3.872506 3.486171 8.044691 4.415597 46 H 2.756284 4.797770 4.168814 8.517946 5.050222 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849425 6.649562 27 C 8.626994 9.520601 9.268624 8.057427 6.989169 28 C 10.013291 10.904905 10.627503 9.395520 8.354356 29 C 10.780207 11.772957 11.622264 10.444064 9.319509 30 C 10.267458 11.363568 11.376868 10.291344 9.073668 31 C 8.911890 10.034649 10.110763 9.076599 7.823986 32 H 7.864953 8.296944 8.020487 7.270360 6.782661 33 H 9.012676 9.970493 10.030216 9.139644 8.090991 34 H 5.029858 5.920568 5.767981 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174318 8.951595 8.567905 7.305646 6.341112 42 H 11.858774 12.839064 12.658869 11.460858 10.359857 43 H 11.003298 12.152288 12.248395 11.207924 9.956679 44 H 7.009008 8.164336 8.485002 7.726776 6.498039 45 H 5.334352 6.431892 6.740053 6.042484 4.861831 46 H 6.414723 7.393657 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910453 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507451 5.412423 6.187834 6.973171 7.047661 33 H 3.029302 3.508521 3.875984 3.858784 3.417018 34 H 3.192592 3.612351 4.998961 5.878810 5.632101 35 H 2.761853 4.048068 5.009109 5.062301 4.101961 36 H 7.271816 8.289981 9.586968 10.019019 9.199549 37 H 8.272369 9.073415 10.446797 11.099632 10.461925 38 H 9.975283 10.539643 11.924936 12.764266 12.310582 39 H 8.075297 8.096902 9.379069 10.520097 10.510205 40 H 5.840323 6.067440 7.410473 8.422182 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977527 4.907883 4.960281 4.030866 45 H 3.453171 4.465114 5.683956 6.108609 5.413783 46 H 3.330039 3.685501 4.786101 5.491259 5.257750 47 H 4.009213 4.748960 5.679621 6.002480 5.433566 48 H 2.665093 3.207618 3.966946 4.283550 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363943 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985346 4.936069 0.000000 35 H 2.822175 7.099967 4.713914 3.478381 0.000000 36 H 7.829330 8.731681 8.488293 5.171523 5.219350 37 H 9.082469 8.325341 9.186820 5.558741 6.815431 38 H 10.966872 9.045832 10.806717 6.942829 8.936764 39 H 9.374318 7.323479 9.420893 4.961547 8.060676 40 H 7.073791 6.435401 7.515604 2.703074 5.604243 41 H 3.371247 5.057740 4.093717 3.176223 4.531418 42 H 3.392061 7.730303 4.620838 6.934224 6.071488 43 H 2.137772 7.852119 3.940481 6.552810 4.572800 44 H 2.797296 5.163312 2.684345 3.641835 2.564980 45 H 4.096389 4.613530 3.793067 2.552807 3.055596 46 H 4.260120 7.310133 6.158546 2.615642 3.063795 47 H 4.433351 8.529831 6.745892 3.862470 2.517341 48 H 3.079646 7.765032 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185484 8.732048 9.991652 7.243304 5.377516 42 H 11.087152 12.184156 13.834856 11.494659 9.442905 43 H 9.714895 11.114560 13.068596 11.478559 9.188261 44 H 5.966036 7.011609 8.965301 8.253394 6.074677 45 H 4.771268 5.428282 7.243949 6.627370 4.575181 46 H 5.814006 6.860874 8.424754 6.308688 3.967775 47 H 5.432696 7.011857 8.900491 7.515379 5.117027 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956892 4.509767 0.000000 45 H 4.539683 7.164235 6.067634 1.773169 0.000000 46 H 3.523848 6.455177 6.092782 4.758808 4.400522 47 H 4.916982 6.925729 6.014429 4.911440 4.844894 48 H 3.563074 5.188437 4.586214 4.420223 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678713362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134650457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000243 -0.000002993 -0.000001865 2 9 -0.000000737 -0.000001445 -0.000001213 3 9 0.000002130 0.000002642 0.000001291 4 8 0.000000497 0.000001084 -0.000000162 5 7 -0.000001882 0.000000606 0.000000480 6 7 -0.000002228 0.000001529 0.000001532 7 7 -0.000002827 0.000001967 0.000001484 8 7 0.000000337 -0.000000825 -0.000000565 9 7 0.000000101 0.000001977 0.000001232 10 6 -0.000002786 0.000002197 0.000002127 11 6 -0.000002639 0.000001463 0.000001543 12 6 -0.000001295 -0.000000426 0.000000085 13 6 0.000000129 -0.000000103 -0.000000060 14 6 0.000000718 -0.000001405 -0.000000920 15 6 0.000002274 -0.000001083 -0.000001041 16 6 0.000000339 -0.000001824 -0.000001199 17 6 -0.000000369 -0.000002520 -0.000001613 18 6 0.000000063 -0.000001473 -0.000000851 19 6 0.000000171 0.000001371 0.000000862 20 6 0.000000032 -0.000000651 -0.000000402 21 6 -0.000000721 -0.000001035 -0.000000679 22 6 -0.000000546 -0.000000441 -0.000000152 23 6 -0.000000006 0.000000724 0.000000512 24 6 0.000000759 0.000001095 0.000000555 25 6 0.000000735 0.000000407 0.000000116 26 6 0.000000833 0.000000012 0.000000185 27 6 0.000001117 0.000001219 0.000000674 28 6 0.000001352 0.000001601 0.000000806 29 6 0.000001167 0.000000837 0.000000365 30 6 0.000000467 -0.000000215 -0.000000214 31 6 0.000000206 -0.000000467 -0.000000507 32 1 -0.000002955 0.000003054 0.000002469 33 1 -0.000002257 0.000000698 0.000000902 34 1 0.000000519 0.000000412 0.000000205 35 1 0.000000378 -0.000002090 -0.000001266 36 1 -0.000000660 -0.000003148 -0.000001850 37 1 -0.000001305 -0.000001872 -0.000000977 38 1 -0.000001223 -0.000000684 -0.000000213 39 1 0.000001377 0.000001922 0.000000997 40 1 0.000001311 0.000000713 0.000000220 41 1 0.000001491 0.000001797 0.000000979 42 1 0.000001357 0.000001137 0.000000520 43 1 0.000000141 -0.000000813 -0.000000546 44 1 -0.000001702 -0.000001079 -0.000000211 45 1 -0.000001657 -0.000000514 -0.000000052 46 1 0.000002723 -0.000000436 -0.000000767 47 1 0.000002720 -0.000001966 -0.000001740 48 1 0.000002598 -0.000000959 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001094 RMS 0.000000136 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= 6.82D-12 DEPred=-2.43D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.14172438D-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= 2.44355825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.355738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984252 6.706265 2 9 0 -2.014387 10.796718 2.824212 3 9 0 2.463647 9.476472 0.054205 4 8 0 1.049204 8.394198 4.507268 5 7 0 1.083063 11.159947 5.095569 6 7 0 2.108613 10.875458 5.924731 7 7 0 2.701045 12.489813 4.454084 8 7 0 -0.529426 7.361498 6.476582 9 7 0 3.815001 4.264347 11.912641 10 6 0 3.051117 11.699787 5.501899 11 6 0 1.454257 12.114836 4.224515 12 6 0 -0.144478 10.404087 5.144581 13 6 0 -0.084111 9.167654 4.204794 14 6 0 -1.387661 8.321989 4.372566 15 6 0 -1.376611 7.099726 3.447348 16 6 0 -1.519677 7.874208 5.800052 17 6 0 -2.201419 7.296701 8.061926 18 6 0 -0.888165 7.035727 7.764613 19 6 0 3.016110 4.736557 11.211093 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089852 6.417349 10.052414 22 6 0 0.857279 5.852918 10.892012 23 6 0 2.034550 5.316105 10.349396 24 6 0 2.251880 5.351118 8.964618 25 6 0 1.295173 5.914857 8.134208 26 6 0 0.062802 9.644540 2.768817 27 6 0 1.203592 9.323564 2.033329 28 6 0 1.350492 9.800572 0.738716 29 6 0 0.394077 10.599760 0.128403 30 6 0 -0.749444 10.926330 0.851613 31 6 0 -0.894093 10.448235 2.145014 32 1 0 4.024332 11.735891 5.972591 33 1 0 0.793089 12.501579 3.462202 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242519 8.956701 4.125370 36 1 0 -2.739549 7.104385 8.979595 37 1 0 -0.985682 6.851906 10.484635 38 1 0 0.697496 5.832486 11.965096 39 1 0 3.163861 4.934746 8.549107 40 1 0 1.454593 5.937111 7.061524 41 1 0 1.972571 8.706203 2.480972 42 1 0 0.543275 10.955754 -0.885246 43 1 0 -1.529939 11.547875 0.425549 44 1 0 -0.974899 11.057106 4.874067 45 1 0 -0.276492 10.078918 6.177717 46 1 0 -0.498334 6.482903 3.651045 47 1 0 -2.273695 6.494702 3.601349 48 1 0 -1.346464 7.412724 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893138 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241505 4.796012 0.000000 5 N 5.414210 3.858133 5.491398 2.827828 0.000000 6 N 5.917884 5.159316 6.045352 3.047655 1.349146 7 N 7.604110 5.268619 5.338119 4.416500 2.190414 8 N 2.553794 5.229307 7.394493 2.727038 4.351497 9 N 9.344855 12.619555 13.023629 8.918792 10.073989 10 C 7.198382 5.800420 5.913174 3.990472 2.080810 11 C 6.559019 3.966078 5.036996 3.753288 1.344743 12 C 4.052470 3.005800 5.794369 2.422953 1.442423 13 C 4.016679 2.878510 4.879942 1.405036 2.474874 14 C 2.853982 2.985711 5.900309 2.441652 3.831607 15 C 3.744806 3.802999 5.648887 2.946805 5.025139 16 C 1.735294 4.200170 7.172787 2.922470 4.250486 17 C 1.714943 6.302281 9.520391 4.940308 5.874672 18 C 2.541743 6.310388 8.754557 4.026057 5.293271 19 C 8.184123 11.505269 12.134585 7.885957 9.077237 20 C 3.979970 7.583794 9.424352 4.683586 5.987964 21 C 4.700469 8.667734 10.763028 5.996168 6.959761 22 C 6.075080 9.888227 11.539871 6.874584 7.862206 23 C 6.759610 10.151818 11.112324 6.676528 7.915713 24 C 6.290314 9.249875 9.821347 5.529443 7.076593 25 C 4.973015 7.936109 8.907126 4.400265 6.065418 26 C 5.254805 2.375983 3.627868 2.357659 2.958236 27 C 6.423555 3.626440 2.351181 2.647250 3.572694 28 C 7.602493 4.082157 1.346370 4.033689 4.571824 29 C 7.848443 3.620341 2.355929 4.946529 5.045913 30 C 6.926567 2.346918 3.614125 4.796940 4.628587 31 C 5.593919 1.355657 4.073110 3.684524 3.622355 32 H 7.993150 6.874624 6.524416 4.708022 3.122810 33 H 6.729282 3.345968 4.853502 4.245979 2.133529 34 H 4.077172 4.769235 5.746965 0.978843 3.236526 35 H 2.858949 2.265109 6.244401 3.361204 4.105493 36 H 2.451056 7.214424 10.600124 6.001664 6.793055 37 H 4.426903 8.677665 11.295136 6.499873 7.202844 38 H 6.776671 10.749590 12.580431 7.893369 8.701776 39 H 7.115665 9.692853 9.658206 5.725037 7.416858 40 H 4.911201 7.321504 7.915035 3.567329 5.592944 41 H 6.561674 4.514853 2.593004 2.248517 3.694347 42 H 8.887264 4.508548 2.599744 5.991389 6.008595 43 H 7.368482 2.559786 4.514126 5.766982 5.365384 44 H 4.108773 2.313060 6.128056 3.364909 2.072401 45 H 3.472713 3.844674 6.735630 2.717748 2.046475 46 H 4.221850 4.646619 5.538235 2.604042 5.144142 47 H 3.518550 4.379329 6.626884 3.933247 5.938436 48 H 4.646062 3.475215 4.927560 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428510 6.389527 0.000000 9 N 9.081499 11.159268 7.616898 0.000000 10 C 1.321597 1.358164 5.708856 9.847177 0.000000 11 C 2.203400 1.322040 5.621479 11.238798 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466748 13 C 3.268457 4.342347 2.936243 9.932593 4.233655 14 C 4.599276 5.839085 2.466981 10.019226 5.691015 15 C 5.704416 6.833288 3.156344 10.327313 6.707199 16 C 4.710364 6.397651 1.304286 8.879957 5.967923 17 C 5.995955 8.001193 2.305011 7.760186 7.316423 18 C 5.206666 7.320456 1.376170 6.856125 6.510858 19 C 8.152010 10.289286 6.471223 1.163349 9.004592 20 C 5.574113 7.803879 2.454857 5.389471 6.796545 21 C 6.461095 8.718097 3.724408 4.831536 7.647027 22 C 7.173955 9.428402 4.867729 3.509040 8.249371 23 C 7.105600 9.309189 5.075066 2.592284 8.079791 24 C 6.307121 8.456219 4.238823 3.509310 7.275631 25 C 5.490996 7.664845 2.858261 4.832212 6.593771 26 C 3.957308 4.230369 4.394375 11.253221 4.541343 27 C 4.286076 4.257646 5.157087 11.402453 4.592469 28 C 5.350222 4.781209 6.512010 12.711419 5.402504 29 C 6.050872 5.254133 7.185998 13.809722 6.094619 30 C 5.823023 5.227633 6.663085 13.695346 6.055383 31 C 4.846135 4.735489 5.331361 12.482891 5.329141 32 H 2.100622 2.150663 6.334510 9.547354 1.081666 33 H 3.230931 2.150410 6.103766 12.181702 3.146732 34 H 3.242915 4.991492 1.871944 8.084207 4.357468 35 H 5.084454 6.085208 3.317764 10.924895 6.118982 36 H 6.859873 8.892870 3.349003 7.722092 8.169694 37 H 6.823222 9.041322 4.065999 5.637483 8.038990 38 H 7.994300 10.234721 5.828122 3.490079 9.040888 39 H 6.579739 8.605955 4.881071 3.490957 7.420510 40 H 5.109531 7.161724 2.511447 5.648274 6.179785 41 H 4.072303 4.328920 4.902358 10.586832 4.387575 42 H 6.988026 5.959677 8.262316 14.807600 6.902064 43 H 6.628137 5.917564 7.425750 14.614083 6.839480 44 H 3.262657 3.967568 4.052655 10.891567 4.125047 45 H 2.527292 4.201078 2.745481 9.134489 3.762569 46 H 5.591096 6.853018 2.959148 9.580231 6.575724 47 H 6.617684 7.836871 3.472863 10.541550 7.684961 48 H 6.028985 6.810036 4.157531 11.270974 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413828 2.953151 2.505734 1.501883 2.481029 17 C 7.162689 4.732627 4.781310 3.914690 4.691848 18 C 6.619409 4.331684 4.226574 3.661960 4.345279 19 C 10.280596 8.883286 8.850661 8.888980 9.228017 20 C 7.320908 5.299318 5.225561 4.916104 5.463685 21 C 8.295181 6.323281 6.462110 6.129652 6.763748 22 C 9.166434 7.399299 7.522804 7.323882 7.871964 23 C 9.169168 7.597751 7.555084 7.514610 7.902886 24 C 8.297751 6.772571 6.532896 6.569572 6.831095 25 C 7.331491 5.582442 5.284261 5.209783 5.523496 26 C 3.187094 2.502824 1.520208 2.534757 3.001398 27 C 3.557434 3.558752 2.529377 3.631772 3.688136 28 C 4.185377 4.691568 3.804256 4.784198 4.697696 29 C 4.494171 5.048799 4.347016 5.135732 5.138187 30 C 4.200633 4.366726 3.844403 4.425722 4.666269 31 C 3.551990 3.092131 2.557079 3.118736 3.625108 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526468 4.801396 5.821325 34 H 4.364526 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745085 2.170146 1.093045 2.158209 36 H 8.081052 5.685926 5.840133 4.953269 5.697664 37 H 8.534685 6.468523 6.753660 6.299216 7.052493 38 H 9.997860 8.253962 8.482720 8.257846 8.857757 39 H 8.554446 7.242210 6.880399 7.045088 7.164564 40 H 6.798007 5.117184 4.578747 4.582199 4.735996 41 H 3.863596 3.802567 2.722947 3.875165 3.838185 42 H 5.318178 6.093944 5.431337 6.189492 6.109524 43 H 4.864054 5.049457 4.694524 5.099561 5.379665 44 H 2.727913 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753192 4.188169 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711520 3.507577 2.172283 1.092946 48 H 5.768980 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850546 6.217399 5.715612 10.202075 6.705109 27 C 4.868781 7.214309 6.515923 10.419079 7.308471 28 C 6.129100 8.515565 7.875225 11.751136 8.693055 29 C 6.577133 8.977058 8.523976 12.809301 9.494951 30 C 5.864789 8.201893 7.933826 12.641657 9.044856 31 C 4.514008 6.830162 6.574582 11.406434 7.713093 32 H 6.758579 7.926645 7.031038 8.800516 7.105376 33 H 5.676882 7.564079 7.156318 11.192975 8.008639 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889203 7.110270 6.236277 9.646868 6.839738 42 H 7.644927 10.048577 9.603941 13.824425 10.567567 43 H 6.510085 8.765706 8.639051 13.542103 9.826075 44 H 3.359326 5.080102 4.953207 9.799764 6.063422 45 H 2.559079 3.872508 3.486171 8.044682 4.415592 46 H 2.756284 4.797774 4.168815 8.517943 5.050222 47 H 2.702938 4.532678 4.420992 9.432991 5.596839 48 H 3.435155 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967989 8.999660 8.949208 7.849426 6.649564 27 C 8.626981 9.520587 9.268613 8.057420 6.989163 28 C 10.013279 10.904891 10.627490 9.395510 8.354349 29 C 10.780201 11.772949 11.622257 10.444059 9.319507 30 C 10.267459 11.363568 11.376868 10.291346 9.073672 31 C 8.911892 10.034651 10.110766 9.076605 7.823992 32 H 7.865007 8.297005 8.020554 7.270429 6.782723 33 H 9.012676 9.970501 10.030239 9.139680 8.091022 34 H 5.029856 5.920567 5.767983 4.661208 3.470834 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290419 4.290529 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174299 8.951576 8.567888 7.305633 6.341101 42 H 11.858768 12.839055 12.658860 11.460851 10.359853 43 H 11.003303 12.152291 12.248399 11.207928 9.956685 44 H 7.008989 8.164319 8.484992 7.726772 6.498036 45 H 5.334341 6.431880 6.740045 6.042481 4.861830 46 H 6.414724 7.393658 7.255676 6.089227 4.861903 47 H 6.811123 7.960443 8.092355 7.110083 5.798263 48 H 7.818086 8.910453 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507416 5.412364 6.187756 6.973097 7.047606 33 H 3.029318 3.508557 3.876017 3.858800 3.417015 34 H 3.192589 3.612340 4.998950 5.878802 5.632098 35 H 2.761859 4.048074 5.009119 5.062314 4.101974 36 H 7.271816 8.289977 9.586967 10.019024 9.199558 37 H 8.272362 9.073400 10.446783 11.099626 10.461924 38 H 9.975276 10.539628 11.924920 12.764257 12.310580 39 H 8.075301 8.096897 9.379061 10.520092 10.510207 40 H 5.840329 6.067438 7.410470 8.422182 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739387 3.977535 4.907896 4.960301 4.030890 45 H 3.453173 4.465105 5.683950 6.108612 5.413796 46 H 3.330037 3.685500 4.786099 5.491257 5.257748 47 H 4.009216 4.748965 5.679628 6.002488 5.433573 48 H 2.665095 3.207626 3.966955 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363907 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985363 4.936096 0.000000 35 H 2.822186 7.099967 4.713901 3.478381 0.000000 36 H 7.829338 8.731723 8.488277 5.171524 5.219349 37 H 9.082470 8.325388 9.186806 5.558738 6.815428 38 H 10.966873 9.045890 10.806717 6.942827 8.936762 39 H 9.374325 7.323552 9.420941 4.961554 8.060677 40 H 7.073799 6.435462 7.515646 2.703085 5.604245 41 H 3.371247 5.057681 4.093759 3.176207 4.531421 42 H 3.392062 7.730220 4.620853 6.934215 6.071502 43 H 2.137771 7.852067 3.940466 6.552809 4.572813 44 H 2.797317 5.163314 2.684334 3.641832 2.564977 45 H 4.096404 4.613537 3.793061 2.552803 3.055612 46 H 4.260119 7.310127 6.158562 2.615636 3.063795 47 H 4.433355 8.529829 6.745895 3.862465 2.517341 48 H 3.079645 7.765014 5.621517 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307885 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185474 8.732028 9.991630 7.243295 5.377511 42 H 11.087157 12.184149 13.834846 11.494652 9.442903 43 H 9.714908 11.114565 13.068599 11.478564 9.188267 44 H 5.966016 7.011583 8.965280 8.253396 6.074680 45 H 4.771269 5.428269 7.243934 6.627369 4.575186 46 H 5.814011 6.860877 8.424755 6.308683 3.967768 47 H 5.432703 7.011862 8.900493 7.515371 5.117016 48 H 6.732084 8.111646 9.907445 8.018069 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956913 4.509793 0.000000 45 H 4.539665 7.164239 6.067652 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400524 47 H 4.916986 6.925738 6.014435 4.911437 4.844904 48 H 3.563083 5.188444 4.586213 4.420224 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676390595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132327544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000013 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2631 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000199 -0.000003042 -0.000001896 2 9 -0.000000238 -0.000001752 -0.000000613 3 9 0.000002122 0.000002615 0.000001285 4 8 0.000000748 0.000000410 0.000000917 5 7 -0.000002223 0.000000828 0.000001144 6 7 -0.000002217 0.000001321 0.000001050 7 7 -0.000002813 0.000002403 0.000002237 8 7 0.000000502 -0.000000952 -0.000000729 9 7 0.000000143 0.000001961 0.000001222 10 6 -0.000002674 0.000002362 0.000001872 11 6 -0.000002120 0.000000750 0.000000779 12 6 -0.000001560 -0.000000311 -0.000000040 13 6 0.000000174 -0.000000216 -0.000000211 14 6 0.000000790 -0.000001184 -0.000001000 15 6 0.000002323 -0.000001177 -0.000001227 16 6 0.000000421 -0.000001428 -0.000001000 17 6 -0.000000379 -0.000002571 -0.000001517 18 6 -0.000000007 -0.000001305 -0.000000924 19 6 0.000000057 0.000001416 0.000000893 20 6 0.000000019 -0.000000706 -0.000000453 21 6 -0.000000680 -0.000001074 -0.000000450 22 6 -0.000000767 -0.000000348 -0.000000103 23 6 0.000000141 0.000000674 0.000000361 24 6 0.000000831 0.000001093 0.000000540 25 6 0.000000801 0.000000397 0.000000122 26 6 0.000000128 0.000000371 -0.000000141 27 6 0.000001257 0.000001306 0.000000480 28 6 0.000001546 0.000001570 0.000000721 29 6 0.000001078 0.000000898 0.000000318 30 6 0.000000455 -0.000000221 -0.000000223 31 6 0.000000093 -0.000000612 -0.000000220 32 1 -0.000003048 0.000003062 0.000002490 33 1 -0.000002325 0.000000692 0.000000808 34 1 0.000000604 0.000000473 0.000000199 35 1 0.000000323 -0.000001865 -0.000001398 36 1 -0.000000726 -0.000003150 -0.000001900 37 1 -0.000001291 -0.000001903 -0.000000963 38 1 -0.000001245 -0.000000687 -0.000000215 39 1 0.000001375 0.000001935 0.000000968 40 1 0.000001345 0.000000705 0.000000200 41 1 0.000001416 0.000001896 0.000000841 42 1 0.000001374 0.000001155 0.000000452 43 1 0.000000168 -0.000000815 -0.000000543 44 1 -0.000001988 -0.000000962 -0.000000450 45 1 -0.000001763 -0.000000730 -0.000000134 46 1 0.000002697 -0.000000428 -0.000000759 47 1 0.000002732 -0.000001896 -0.000001702 48 1 0.000002596 -0.000000960 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001184 RMS 0.000000147 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.09D-11 DEPred=-2.36D-11 R=-4.63D-01 Trust test=-4.63D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.49363448D-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= 2.44355845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13811 D30 0.94436 0.00000 0.00000 -0.00002 -0.00002 0.94435 D31 3.06666 0.00000 0.00000 -0.00002 -0.00002 3.06665 D32 -1.10343 -0.00000 0.00000 -0.00002 -0.00002 -1.10345 D33 3.06525 0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09564 0.00000 0.00000 -0.00001 -0.00001 -1.09566 D35 1.01745 -0.00000 0.00000 -0.00002 -0.00002 1.01743 D36 -1.11973 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D37 1.00257 0.00000 0.00000 -0.00001 -0.00001 1.00255 D38 3.11566 -0.00000 0.00000 -0.00002 -0.00002 3.11564 D39 -1.04042 -0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03262 0.00000 0.00000 0.00000 0.00000 1.03263 D46 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D47 -1.06504 0.00000 0.00000 0.00000 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D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.661139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984248 6.706257 2 9 0 -2.014385 10.796720 2.824228 3 9 0 2.463619 9.476469 0.054176 4 8 0 1.049208 8.394199 4.507266 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108598 10.875450 5.924767 7 7 0 2.701078 12.489785 4.454117 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815004 4.264364 11.912645 10 6 0 3.051118 11.699769 5.501951 11 6 0 1.454295 12.114810 4.224518 12 6 0 -0.144479 10.404089 5.144571 13 6 0 -0.084108 9.167654 4.204788 14 6 0 -1.387657 8.321990 4.372561 15 6 0 -1.376609 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016112 4.736572 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417346 10.052411 22 6 0 0.857274 5.852918 10.892011 23 6 0 2.034553 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964621 25 6 0 1.295181 5.914874 8.134209 26 6 0 0.062800 9.644539 2.768810 27 6 0 1.203582 9.323561 2.033311 28 6 0 1.350472 9.800571 0.738698 29 6 0 0.394052 10.599761 0.128395 30 6 0 -0.749462 10.926332 0.851615 31 6 0 -0.894100 10.448236 2.145017 32 1 0 4.024320 11.735872 5.972669 33 1 0 0.793150 12.501547 3.462182 34 1 0 0.850103 7.942045 5.352280 35 1 0 -2.242515 8.956703 4.125364 36 1 0 -2.739551 7.104380 8.979586 37 1 0 -0.985692 6.851893 10.484631 38 1 0 0.697487 5.832479 11.965094 39 1 0 3.163876 4.934776 8.549112 40 1 0 1.454607 5.937135 7.061526 41 1 0 1.972564 8.706199 2.480947 42 1 0 0.543242 10.955756 -0.885256 43 1 0 -1.529959 11.547880 0.425560 44 1 0 -0.974890 11.057114 4.874045 45 1 0 -0.276509 10.078921 6.177706 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601346 48 1 0 -1.346461 7.412722 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893122 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241500 4.796027 0.000000 5 N 5.414207 3.858132 5.491420 2.827819 0.000000 6 N 5.917862 5.159314 6.045413 3.047658 1.349146 7 N 7.604107 5.268643 5.338159 4.416483 2.190414 8 N 2.553794 5.229292 7.394500 2.727036 4.351482 9 N 9.344855 12.619539 13.023654 8.918790 10.073967 10 C 7.198365 5.800432 5.913245 3.990468 2.080810 11 C 6.559026 3.966096 5.036996 3.753264 1.344743 12 C 4.052473 3.005778 5.794375 2.422953 1.442423 13 C 4.016680 2.878502 4.879945 1.405037 2.474874 14 C 2.853982 2.985701 5.900305 2.441653 3.831604 15 C 3.744802 3.802998 5.648881 2.946809 5.025137 16 C 1.735294 4.200155 7.172789 2.922469 4.250476 17 C 1.714943 6.302265 9.520396 4.940308 5.874664 18 C 2.541743 6.310371 8.754566 4.026056 5.293257 19 C 8.184123 11.505253 12.134609 7.885955 9.077215 20 C 3.979970 7.583777 9.424366 4.683584 5.987946 21 C 4.700469 8.667719 10.763047 5.996170 6.959751 22 C 6.075080 9.888211 11.539893 6.874585 7.862193 23 C 6.759611 10.151802 11.112345 6.676526 7.915692 24 C 6.290314 9.249858 9.821365 5.529437 7.076565 25 C 4.973015 7.936092 8.907140 4.400258 6.065390 26 C 5.254803 2.375981 3.627868 2.357664 2.958246 27 C 6.423556 3.626439 2.351181 2.647262 3.572711 28 C 7.602489 4.082157 1.346369 4.033701 4.571845 29 C 7.848434 3.620342 2.355929 4.946539 5.045933 30 C 6.926555 2.346920 3.614125 4.796946 4.628602 31 C 5.593910 1.355657 4.073110 3.684526 3.622364 32 H 7.993124 6.874638 6.524511 4.708023 3.122810 33 H 6.729303 3.345993 4.853460 4.245948 2.133529 34 H 4.077172 4.769225 5.746981 0.978843 3.236510 35 H 2.858950 2.265096 6.244392 3.361204 4.105492 36 H 2.451056 7.214407 10.600129 6.001664 6.793049 37 H 4.426902 8.677652 11.295155 6.499878 7.202841 38 H 6.776670 10.749575 12.580455 7.893372 8.701767 39 H 7.115666 9.692836 9.658223 5.725028 7.416824 40 H 4.911202 7.321486 7.915045 3.567317 5.592911 41 H 6.561680 4.514851 2.593004 2.248533 3.694363 42 H 8.887254 4.508549 2.599745 5.991399 6.008615 43 H 7.368467 2.559789 4.514127 5.766986 5.365397 44 H 4.108792 2.313029 6.128044 3.364909 2.072403 45 H 3.472703 3.844641 6.735642 2.717754 2.046474 46 H 4.221845 4.646618 5.538237 2.604047 5.144140 47 H 3.518543 4.379326 6.626876 3.933250 5.938434 48 H 4.646058 3.475221 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389503 0.000000 9 N 9.081463 11.159212 7.616898 0.000000 10 C 1.321597 1.358164 5.708827 9.847119 0.000000 11 C 2.203400 1.322040 5.621462 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466749 13 C 3.268463 4.342347 2.936242 9.932592 4.233660 14 C 4.599271 5.839085 2.466981 10.019226 5.691013 15 C 5.704418 6.833291 3.156346 10.327316 6.707203 16 C 4.710344 6.397639 1.304286 8.879957 5.967905 17 C 5.995926 8.001179 2.305011 7.760186 7.316394 18 C 5.206634 7.320431 1.376170 6.856125 6.510822 19 C 8.151974 10.289233 6.471223 1.163349 9.004536 20 C 5.574077 7.803844 2.454857 5.389471 6.796501 21 C 6.461063 8.718068 3.724410 4.831536 7.646986 22 C 7.173922 9.428366 4.867730 3.509041 8.249325 23 C 7.105562 9.309140 5.075066 2.592284 8.079737 24 C 6.307080 8.456162 4.238822 3.509309 7.275572 25 C 5.490955 7.664794 2.858261 4.832211 6.593717 26 C 3.957334 4.230389 4.394374 11.253223 4.541374 27 C 4.286121 4.257671 5.157092 11.402466 4.592517 28 C 5.350273 4.781250 6.512014 12.711436 5.402567 29 C 6.050917 5.254183 7.185997 13.809733 6.094680 30 C 5.823054 5.227679 6.663080 13.695348 6.055430 31 C 4.846154 4.735522 5.331354 12.482888 5.329173 32 H 2.100622 2.150663 6.334476 9.547280 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146732 34 H 3.242902 4.991467 1.871942 8.084205 4.357449 35 H 5.084449 6.085216 3.317764 10.924895 6.118983 36 H 6.859842 8.892857 3.349004 7.722093 8.169663 37 H 6.823195 9.041304 4.066001 5.637483 8.038957 38 H 7.994269 10.234689 5.828123 3.490079 9.040845 39 H 6.579696 8.605889 4.881070 3.490957 7.420447 40 H 5.109488 7.161667 2.511446 5.648274 6.179730 41 H 4.072352 4.328933 4.902368 10.586851 4.387620 42 H 6.988075 5.959732 8.262316 14.807614 6.902131 43 H 6.628162 5.917612 7.425743 14.614081 6.839524 44 H 3.262655 3.967572 4.052664 10.891576 4.125047 45 H 2.527286 4.201077 2.745477 9.134500 3.762565 46 H 5.591099 6.853015 2.959149 9.580233 6.575726 47 H 6.617681 7.836873 3.472865 10.541554 7.684961 48 H 6.028995 6.810046 4.157532 11.270976 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413821 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619396 4.331686 4.226574 3.661960 4.345279 19 C 10.280561 8.883287 8.850661 8.888980 9.228019 20 C 7.320887 5.299320 5.225561 4.916104 5.463686 21 C 8.295170 6.323289 6.462114 6.129654 6.763748 22 C 9.166416 7.399305 7.522807 7.323883 7.871965 23 C 9.169137 7.597753 7.555083 7.514610 7.902887 24 C 8.297710 6.772567 6.532892 6.569572 6.831098 25 C 7.331453 5.582437 5.284256 5.209782 5.523499 26 C 3.187096 2.502822 1.520208 2.534754 3.001397 27 C 3.557430 3.558756 2.529380 3.631770 3.688133 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494187 5.048795 4.347016 5.135725 5.138182 30 C 4.200654 4.366717 3.844400 4.425715 4.666266 31 C 3.552007 3.092120 2.557075 3.118729 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552560 33 H 1.080664 2.847615 3.526455 4.801396 5.821318 34 H 4.364501 2.663456 1.921355 2.472201 3.049021 35 H 4.863114 2.745080 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534685 6.468537 6.753668 6.299219 7.052492 38 H 9.997848 8.253972 8.482725 8.257848 8.857756 39 H 8.554395 7.242202 6.880392 7.045087 7.164569 40 H 6.797961 5.117173 4.578738 4.582197 4.736002 41 H 3.863583 3.802578 2.722952 3.875166 3.838182 42 H 5.318196 6.093940 5.431337 6.189485 6.109519 43 H 4.864079 5.049444 4.694521 5.099552 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225845 45 H 3.309905 1.091116 2.181704 2.753181 4.188162 46 H 5.988324 4.210884 2.772384 2.166502 1.092398 47 H 6.772876 4.711517 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850543 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515930 10.419091 7.308480 28 C 6.129099 8.515567 7.875230 11.751152 8.693064 29 C 6.577128 8.977054 8.523975 12.809311 9.494954 30 C 5.864781 8.201884 7.933820 12.641658 9.044852 31 C 4.514000 6.830154 6.574576 11.406430 7.713088 32 H 6.758557 7.926605 7.030994 8.800443 7.105320 33 H 5.676883 7.564091 7.156314 11.192947 8.008627 34 H 2.412663 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889208 7.110280 6.236290 9.646887 6.839754 42 H 7.644921 10.048572 9.603941 13.824437 10.567571 43 H 6.510074 8.765694 8.639042 13.542100 9.826068 44 H 3.359336 5.080122 4.953222 9.799773 6.063435 45 H 2.559068 3.872506 3.486171 8.044692 4.415597 46 H 2.756284 4.797770 4.168814 8.517946 5.050222 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949209 7.849425 6.649562 27 C 8.626994 9.520601 9.268625 8.057428 6.989170 28 C 10.013292 10.904906 10.627504 9.395521 8.354357 29 C 10.780207 11.772957 11.622264 10.444065 9.319510 30 C 10.267457 11.363568 11.376868 10.291344 9.073668 31 C 8.911889 10.034648 10.110762 9.076599 7.823985 32 H 7.864952 8.296943 8.020485 7.270358 6.782660 33 H 9.012675 9.970493 10.030215 9.139644 8.090990 34 H 5.029857 5.920568 5.767981 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174319 8.951597 8.567906 7.305647 6.341113 42 H 11.858775 12.839065 12.658869 11.460859 10.359858 43 H 11.003297 12.152287 12.248395 11.207924 9.956679 44 H 7.009009 8.164336 8.485003 7.726776 6.498040 45 H 5.334352 6.431892 6.740053 6.042485 4.861831 46 H 6.414723 7.393657 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910453 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507452 5.412425 6.187835 6.973172 7.047662 33 H 3.029302 3.508521 3.875983 3.858783 3.417018 34 H 3.192593 3.612352 4.998962 5.878810 5.632101 35 H 2.761853 4.048068 5.009109 5.062300 4.101960 36 H 7.271816 8.289982 9.586969 10.019019 9.199548 37 H 8.272369 9.073415 10.446797 11.099632 10.461924 38 H 9.975283 10.539644 11.924937 12.764266 12.310581 39 H 8.075297 8.096903 9.379070 10.520097 10.510205 40 H 5.840323 6.067441 7.410474 8.422183 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739376 3.977526 4.907882 4.960279 4.030864 45 H 3.453171 4.465114 5.683956 6.108608 5.413782 46 H 3.330039 3.685501 4.786101 5.491260 5.257750 47 H 4.009213 4.748960 5.679621 6.002480 5.433566 48 H 2.665093 3.207618 3.966946 4.283550 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985345 4.936068 0.000000 35 H 2.822174 7.099967 4.713914 3.478382 0.000000 36 H 7.829329 8.731680 8.488294 5.171523 5.219350 37 H 9.082468 8.325339 9.186819 5.558741 6.815431 38 H 10.966872 9.045830 10.806717 6.942829 8.936764 39 H 9.374318 7.323478 9.420892 4.961546 8.060676 40 H 7.073791 6.435401 7.515603 2.703074 5.604243 41 H 3.371247 5.057741 4.093716 3.176225 4.531418 42 H 3.392061 7.730305 4.620837 6.934224 6.071488 43 H 2.137772 7.852119 3.940481 6.552810 4.572798 44 H 2.797294 5.163312 2.684345 3.641835 2.564979 45 H 4.096388 4.613530 3.793067 2.552808 3.055595 46 H 4.260120 7.310133 6.158546 2.615643 3.063795 47 H 4.433350 8.529830 6.745892 3.862470 2.517341 48 H 3.079646 7.765032 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185485 8.732049 9.991653 7.243306 5.377517 42 H 11.087151 12.184155 13.834856 11.494660 9.442906 43 H 9.714894 11.114559 13.068595 11.478559 9.188261 44 H 5.966037 7.011609 8.965301 8.253394 6.074677 45 H 4.771268 5.428282 7.243949 6.627371 4.575182 46 H 5.814006 6.860874 8.424754 6.308688 3.967774 47 H 5.432696 7.011857 8.900491 7.515379 5.117027 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956890 4.509764 0.000000 45 H 4.539684 7.164235 6.067633 1.773169 0.000000 46 H 3.523849 6.455177 6.092782 4.758808 4.400522 47 H 4.916983 6.925729 6.014429 4.911439 4.844893 48 H 3.563073 5.188437 4.586214 4.420223 4.745644 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679063683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135000752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000239 -0.000002988 -0.000001867 2 9 -0.000000788 -0.000001417 -0.000001261 3 9 0.000002105 0.000002648 0.000001306 4 8 0.000000484 0.000001124 -0.000000233 5 7 -0.000001847 0.000000498 0.000000459 6 7 -0.000002295 0.000001595 0.000001594 7 7 -0.000002790 0.000001907 0.000001512 8 7 0.000000366 -0.000000814 -0.000000550 9 7 0.000000103 0.000001978 0.000001237 10 6 -0.000002769 0.000002215 0.000002041 11 6 -0.000002666 0.000001556 0.000001573 12 6 -0.000001269 -0.000000397 0.000000105 13 6 0.000000102 -0.000000107 -0.000000031 14 6 0.000000716 -0.000001422 -0.000000922 15 6 0.000002268 -0.000001109 -0.000001052 16 6 0.000000318 -0.000001837 -0.000001208 17 6 -0.000000359 -0.000002523 -0.000001599 18 6 0.000000044 -0.000001480 -0.000000869 19 6 0.000000169 0.000001367 0.000000857 20 6 0.000000034 -0.000000650 -0.000000411 21 6 -0.000000717 -0.000001046 -0.000000659 22 6 -0.000000570 -0.000000427 -0.000000147 23 6 0.000000006 0.000000722 0.000000503 24 6 0.000000763 0.000001093 0.000000554 25 6 0.000000740 0.000000415 0.000000116 26 6 0.000000909 -0.000000026 0.000000199 27 6 0.000001078 0.000001211 0.000000718 28 6 0.000001397 0.000001590 0.000000775 29 6 0.000001160 0.000000833 0.000000377 30 6 0.000000444 -0.000000208 -0.000000212 31 6 0.000000232 -0.000000454 -0.000000522 32 1 -0.000002958 0.000003045 0.000002476 33 1 -0.000002273 0.000000701 0.000000889 34 1 0.000000494 0.000000434 0.000000175 35 1 0.000000387 -0.000002110 -0.000001250 36 1 -0.000000666 -0.000003143 -0.000001855 37 1 -0.000001304 -0.000001873 -0.000000976 38 1 -0.000001221 -0.000000686 -0.000000213 39 1 0.000001378 0.000001923 0.000000997 40 1 0.000001311 0.000000710 0.000000223 41 1 0.000001498 0.000001788 0.000000991 42 1 0.000001360 0.000001137 0.000000516 43 1 0.000000141 -0.000000811 -0.000000550 44 1 -0.000001663 -0.000001086 -0.000000179 45 1 -0.000001649 -0.000000517 -0.000000052 46 1 0.000002722 -0.000000434 -0.000000765 47 1 0.000002720 -0.000001965 -0.000001740 48 1 0.000002597 -0.000000958 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001279 RMS 0.000000159 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -3.27D-11 DEPred=-2.66D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.90184544D-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= 2.44355826D-03 Quartic linear search produced a step of -0.20565. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 -0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 -0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 -0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 -0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 -0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 -0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 -0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 A1 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25110 -0.00000 -0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 -0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 -0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 -0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 -0.00000 -0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 -0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 -0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 -0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 0.00000 -0.00000 0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 -0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 -0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 0.00000 0.00000 -0.00000 0.00000 1.92880 A35 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A36 1.89765 -0.00000 -0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 -0.00000 0.00000 0.00000 1.89451 A38 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 -0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 -0.00000 -0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 -0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 -0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A52 2.09791 -0.00000 -0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 -0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 0.00000 2.08824 A61 2.09301 -0.00000 -0.00000 0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 0.00000 0.00000 2.10717 A64 2.08253 -0.00000 -0.00000 0.00000 0.00000 2.08253 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 -0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 -0.00000 0.00000 0.00000 2.06328 A76 2.10041 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0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10352 D102 0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 -0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 -0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.131762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995461 7.984224 6.706248 2 9 0 -2.014400 10.796729 2.824214 3 9 0 2.463607 9.476467 0.054171 4 8 0 1.049195 8.394203 4.507251 5 7 0 1.083076 11.159913 5.095600 6 7 0 2.108571 10.875418 5.924827 7 7 0 2.701130 12.489716 4.454169 8 7 0 -0.529425 7.361508 6.476571 9 7 0 3.815031 4.264419 11.912643 10 6 0 3.051123 11.699709 5.502026 11 6 0 1.454346 12.114766 4.224540 12 6 0 -0.144489 10.404088 5.144569 13 6 0 -0.084122 9.167658 4.204780 14 6 0 -1.387670 8.321991 4.372554 15 6 0 -1.376624 7.099730 3.447332 16 6 0 -1.519682 7.874206 5.800039 17 6 0 -2.201423 7.296681 8.061909 18 6 0 -0.888163 7.035728 7.764600 19 6 0 3.016135 4.736617 11.211092 20 6 0 0.111782 6.450678 8.664164 21 6 0 -0.089852 6.417354 10.052403 22 6 0 0.857284 5.852938 10.892004 23 6 0 2.034570 5.316150 10.349392 24 6 0 2.251907 5.351173 8.964616 25 6 0 1.295194 5.914897 8.134203 26 6 0 0.062785 9.644546 2.768803 27 6 0 1.203567 9.323564 2.033305 28 6 0 1.350460 9.800573 0.738692 29 6 0 0.394043 10.599765 0.128387 30 6 0 -0.749471 10.926339 0.851606 31 6 0 -0.894112 10.448245 2.145008 32 1 0 4.024312 11.735799 5.972771 33 1 0 0.793231 12.501505 3.462178 34 1 0 0.850095 7.942050 5.352266 35 1 0 -2.242529 8.956703 4.125363 36 1 0 -2.739553 7.104357 8.979575 37 1 0 -0.985693 6.851891 10.484621 38 1 0 0.697496 5.832498 11.965087 39 1 0 3.163898 4.934820 8.549108 40 1 0 1.454620 5.937159 7.061520 41 1 0 1.972547 8.706199 2.480942 42 1 0 0.543235 10.955759 -0.885263 43 1 0 -1.529967 11.547888 0.425548 44 1 0 -0.974884 11.057131 4.874033 45 1 0 -0.276543 10.078918 6.177700 46 1 0 -0.498347 6.482905 3.651026 47 1 0 -2.273709 6.494707 3.601334 48 1 0 -1.346478 7.412730 2.400431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893143 0.000000 3 F 8.733747 5.428515 0.000000 4 O 4.622004 4.241504 4.796017 0.000000 5 N 5.414208 3.858167 5.491435 2.827799 0.000000 6 N 5.917835 5.159349 6.045470 3.047659 1.349146 7 N 7.604109 5.268699 5.338170 4.416439 2.190413 8 N 2.553794 5.229303 7.394492 2.727035 4.351450 9 N 9.344855 12.619544 13.023638 8.918789 10.073901 10 C 7.198344 5.800480 5.913298 3.990446 2.080810 11 C 6.559042 3.966148 5.036983 3.753220 1.344743 12 C 4.052484 3.005791 5.794376 2.422952 1.442423 13 C 4.016684 2.878508 4.879943 1.405037 2.474872 14 C 2.853981 2.985712 5.900303 2.441653 3.831603 15 C 3.744796 3.803004 5.648875 2.946810 5.025136 16 C 1.735294 4.200170 7.172784 2.922469 4.250465 17 C 1.714943 6.302282 9.520390 4.940310 5.874647 18 C 2.541743 6.310384 8.754558 4.026057 5.293226 19 C 8.184123 11.505258 12.134593 7.885954 9.077152 20 C 3.979970 7.583787 9.424355 4.683585 5.987901 21 C 4.700468 8.667729 10.763037 5.996171 6.959707 22 C 6.075079 9.888219 11.539881 6.874586 7.862141 23 C 6.759611 10.151808 11.112330 6.676525 7.915632 24 C 6.290315 9.249865 9.821349 5.529435 7.076504 25 C 4.973016 7.936099 8.907125 4.400256 6.065335 26 C 5.254808 2.375983 3.627868 2.357660 2.958262 27 C 6.423555 3.626439 2.351181 2.647253 3.572722 28 C 7.602491 4.082158 1.346369 4.033692 4.571865 29 C 7.848442 3.620342 2.355929 4.946532 5.045962 30 C 6.926568 2.346919 3.614125 4.796942 4.628636 31 C 5.593923 1.355657 4.073110 3.684525 3.622394 32 H 7.993091 6.874686 6.524584 4.708006 3.122810 33 H 6.729339 3.346050 4.853403 4.245895 2.133529 34 H 4.077175 4.769232 5.746970 0.978843 3.236479 35 H 2.858949 2.265111 6.244395 3.361204 4.105501 36 H 2.451056 7.214425 10.600124 6.001667 6.793033 37 H 4.426901 8.677662 11.295147 6.499881 7.202805 38 H 6.776670 10.749583 12.580444 7.893373 8.701717 39 H 7.115667 9.692840 9.658204 5.725024 7.416759 40 H 4.911204 7.321494 7.915029 3.567313 5.592856 41 H 6.561674 4.514853 2.593004 2.248521 3.694361 42 H 8.887262 4.508548 2.599744 5.991392 6.008646 43 H 7.368484 2.559788 4.514126 5.766984 5.365436 44 H 4.108832 2.313042 6.128032 3.364908 2.072403 45 H 3.472697 3.844642 6.735649 2.717764 2.046473 46 H 4.221838 4.646623 5.538227 2.604049 5.144131 47 H 3.518533 4.379332 6.626871 3.933251 5.938432 48 H 4.646053 3.475221 4.927545 3.337849 5.216133 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428432 6.389453 0.000000 9 N 9.081369 11.159083 7.616898 0.000000 10 C 1.321597 1.358164 5.708769 9.846985 0.000000 11 C 2.203400 1.322040 5.621428 11.238671 2.086610 12 C 2.430480 3.595003 3.343606 9.958924 3.466748 13 C 3.268472 4.342338 2.936240 9.932588 4.233662 14 C 4.599265 5.839082 2.466982 10.019228 5.691007 15 C 5.704418 6.833282 3.156352 10.327331 6.707198 16 C 4.710315 6.397621 1.304286 8.879958 5.967876 17 C 5.995876 8.001151 2.305011 7.760186 7.316344 18 C 5.206573 7.320380 1.376170 6.856126 6.510755 19 C 8.151880 10.289110 6.471224 1.163349 9.004405 20 C 5.573999 7.803766 2.454857 5.389471 6.796409 21 C 6.460982 8.717992 3.724409 4.831536 7.646890 22 C 7.173833 9.428272 4.867730 3.509040 8.249214 23 C 7.105471 9.309028 5.075067 2.592284 8.079614 24 C 6.306992 8.456047 4.238823 3.509310 7.275451 25 C 5.490874 7.664695 2.858262 4.832212 6.593610 26 C 3.957370 4.230404 4.394373 11.253218 4.541406 27 C 4.286166 4.257675 5.157086 11.402456 4.592553 28 C 5.350329 4.781273 6.512009 12.711424 5.402622 29 C 6.050975 5.254232 7.185996 13.809723 6.094747 30 C 5.823107 5.227739 6.663083 13.695343 6.055495 31 C 4.846196 4.735568 5.331358 12.482886 5.329222 32 H 2.100622 2.150663 6.334410 9.547114 1.081666 33 H 3.230931 2.150410 6.103733 12.181594 3.146733 34 H 3.242875 4.991410 1.871942 8.084204 4.357402 35 H 5.084448 6.085233 3.317763 10.924894 6.118989 36 H 6.859789 8.892831 3.349004 7.722093 8.169611 37 H 6.823120 9.041244 4.066000 5.637483 8.038873 38 H 7.994181 10.234598 5.828123 3.490078 9.040735 39 H 6.579610 8.605761 4.881072 3.490957 7.420320 40 H 5.109415 7.161569 2.511448 5.648274 6.179630 41 H 4.072389 4.328910 4.902357 10.586838 4.387639 42 H 6.988137 5.959788 8.262315 14.807602 6.902204 43 H 6.628215 5.917686 7.425748 14.614078 6.839594 44 H 3.262649 3.967577 4.052677 10.891568 4.125046 45 H 2.527276 4.201076 2.745467 9.134492 3.762560 46 H 5.591097 6.852990 2.959157 9.580252 6.575711 47 H 6.617675 7.836867 3.472874 10.541575 7.684953 48 H 6.029008 6.810049 4.157537 11.270990 6.880187 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324564 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811112 3.913765 2.553549 1.532997 0.000000 16 C 5.413815 2.953151 2.505734 1.501883 2.481030 17 C 7.162680 4.732634 4.781314 3.914690 4.691844 18 C 6.619366 4.331681 4.226573 3.661960 4.345284 19 C 10.280476 8.883270 8.850657 8.888982 9.228034 20 C 7.320836 5.299309 5.225559 4.916105 5.463695 21 C 8.295122 6.323280 6.462112 6.129654 6.763755 22 C 9.166355 7.399293 7.522804 7.323883 7.871974 23 C 9.169060 7.597736 7.555079 7.514612 7.902900 24 C 8.297628 6.772550 6.532888 6.569575 6.831113 25 C 7.331383 5.582422 5.284253 5.209785 5.523513 26 C 3.187099 2.502825 1.520208 2.534756 3.001397 27 C 3.557416 3.558757 2.529378 3.631768 3.688129 28 C 4.185382 4.691573 3.804257 4.784194 4.697687 29 C 4.494211 5.048801 4.347016 5.135728 5.138181 30 C 4.200696 4.366725 3.844402 4.425721 4.666268 31 C 3.552042 3.092128 2.557078 3.118736 3.625109 32 H 3.131239 4.454017 5.157555 6.595781 7.552554 33 H 1.080664 2.847616 3.526435 4.801401 5.821311 34 H 4.364453 2.663451 1.921354 2.472202 3.049025 35 H 4.863135 2.745082 2.170145 1.093045 2.158209 36 H 8.081049 5.685935 5.840137 4.953268 5.697659 37 H 8.534651 6.468531 6.753666 6.299218 7.052495 38 H 9.997789 8.253959 8.482723 8.257848 8.857765 39 H 8.554302 7.242182 6.880388 7.045090 7.164586 40 H 6.797888 5.117158 4.578734 4.582201 4.736018 41 H 3.863547 3.802575 2.722948 3.875160 3.838176 42 H 5.318224 6.093946 5.431337 6.189489 6.109517 43 H 4.864135 5.049454 4.694524 5.099560 5.379665 44 H 2.727928 1.090509 2.193505 2.811203 4.225860 45 H 3.309908 1.091116 2.181705 2.753171 4.188156 46 H 5.988304 4.210886 2.772385 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532190 4.942877 3.760028 2.451199 2.424731 25 C 4.148582 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217401 5.715612 10.202073 6.705108 27 C 4.868779 7.214310 6.515924 10.419081 7.308472 28 C 6.129098 8.515565 7.875226 11.751140 8.693057 29 C 6.577131 8.977058 8.523975 12.809302 9.494951 30 C 5.864788 8.201894 7.933825 12.641654 9.044854 31 C 4.514008 6.830163 6.574581 11.406428 7.713091 32 H 6.758520 7.926539 7.030912 8.800282 7.105209 33 H 5.676888 7.564104 7.156300 11.192875 8.008592 34 H 2.412664 4.131637 3.108427 7.020852 3.706476 35 H 2.121049 4.272442 4.332262 9.781116 5.694178 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824477 2.746884 2.727971 4.584405 2.163212 38 H 6.862380 5.077633 4.648244 2.673116 3.409002 39 H 6.175215 5.882382 4.631249 2.673440 3.409762 40 H 3.766955 4.026876 2.681382 4.593319 2.152995 41 H 4.889200 7.110271 6.236279 9.646874 6.839742 42 H 7.644924 10.048576 9.603941 13.824427 10.567567 43 H 6.510085 8.765707 8.639049 13.542098 9.826072 44 H 3.359361 5.080151 4.953239 9.799767 6.063443 45 H 2.559058 3.872499 3.486163 8.044684 4.415589 46 H 2.756283 4.797769 4.168820 8.517964 5.050233 47 H 2.702939 4.532672 4.420998 9.433014 5.596852 48 H 3.435156 5.726843 5.396896 10.189295 6.502801 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949205 7.849420 6.649558 27 C 8.626988 9.520593 9.268616 8.057417 6.989160 28 C 10.013285 10.904897 10.627493 9.395509 8.354347 29 C 10.780204 11.772952 11.622257 10.444056 9.319503 30 C 10.267459 11.363567 11.376865 10.291340 9.073667 31 C 8.911891 10.034649 10.110761 9.076598 7.823986 32 H 7.864832 8.296804 8.020335 7.270213 6.782534 33 H 9.012646 9.970449 10.030153 9.139574 8.090932 34 H 5.029859 5.920569 5.767980 4.661200 3.470826 35 H 6.797949 8.064095 8.383659 7.524505 6.151330 36 H 2.940042 4.261534 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951585 8.567893 7.305633 6.341099 42 H 11.858771 12.839059 12.658861 11.460849 10.359850 43 H 11.003301 12.152289 12.248394 11.207922 9.956680 44 H 7.009017 8.164339 8.485000 7.726772 6.498040 45 H 5.334344 6.431884 6.740046 6.042477 4.861823 46 H 6.414732 7.393670 7.255694 6.089249 4.861923 47 H 6.811131 7.960455 8.092376 7.110110 5.798288 48 H 7.818092 8.910462 8.888932 7.764465 6.488303 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507490 5.412473 6.187905 6.973252 7.047735 33 H 3.029280 3.508470 3.875941 3.858773 3.417041 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048070 5.009114 5.062310 4.101972 36 H 7.271819 8.289979 9.586968 10.019024 9.199558 37 H 8.272368 9.073410 10.446792 11.099631 10.461927 38 H 9.975280 10.539637 11.924929 12.764262 12.310581 39 H 8.075292 8.096892 9.379057 10.520087 10.510200 40 H 5.840320 6.067430 7.410463 8.422175 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739370 3.977516 4.907872 4.960272 4.030861 45 H 3.453172 4.465119 5.683962 6.108613 5.413785 46 H 3.330038 3.685495 4.786094 5.491255 5.257749 47 H 4.009213 4.748957 5.679618 6.002479 5.433569 48 H 2.665093 3.207616 3.966944 4.283549 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363997 0.000000 33 H 2.966133 4.162843 0.000000 34 H 4.428293 4.985299 4.936021 0.000000 35 H 2.822185 7.099970 4.713945 3.478382 0.000000 36 H 7.829339 8.731609 8.488312 5.171526 5.219349 37 H 9.082472 8.325232 9.186807 5.558744 6.815426 38 H 10.966872 9.045690 10.806678 6.942830 8.936760 39 H 9.374316 7.323328 9.420809 4.961543 8.060677 40 H 7.073791 6.435286 7.515539 2.703069 5.604246 41 H 3.371247 5.057775 4.093648 3.176212 4.531417 42 H 3.392061 7.730394 4.620831 6.934218 6.071497 43 H 2.137772 7.852197 3.940528 6.552810 4.572812 44 H 2.797292 5.163310 2.684359 3.641838 2.565000 45 H 4.096389 4.613523 3.793073 2.552814 3.055578 46 H 4.260122 7.310119 6.158521 2.615649 3.063795 47 H 4.433354 8.529819 6.745896 3.862476 2.517341 48 H 3.079647 7.765045 5.621503 3.717317 2.482368 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185476 8.732040 9.991643 7.243290 5.377501 42 H 11.087157 12.184155 13.834851 11.494648 9.442898 43 H 9.714909 11.114566 13.068597 11.478556 9.188262 44 H 5.966067 7.011623 8.965305 8.253386 6.074676 45 H 4.771262 5.428275 7.243941 6.627364 4.575175 46 H 5.814004 6.860880 8.424766 6.308709 3.967794 47 H 5.432694 7.011862 8.900502 7.515403 5.117048 48 H 6.732079 8.111648 9.907452 8.018090 5.634644 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523293 0.000000 44 H 4.465547 5.956883 4.509765 0.000000 45 H 4.539689 7.164240 6.067635 1.773169 0.000000 46 H 3.523840 6.455171 6.092782 4.758820 4.400521 47 H 4.916977 6.925728 6.014433 4.911458 4.844884 48 H 3.563071 5.188435 4.586214 4.420231 4.745638 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327071 0.0737512 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8684508397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8140445964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 -0.000005 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000198 -0.000002994 -0.000001815 2 9 -0.000000259 -0.000001714 -0.000000873 3 9 0.000002283 0.000002591 0.000001191 4 8 0.000000491 0.000000642 0.000000459 5 7 -0.000002069 0.000000977 0.000000943 6 7 -0.000002067 0.000001165 0.000001138 7 7 -0.000002768 0.000002288 0.000001758 8 7 0.000000387 -0.000000918 -0.000000648 9 7 0.000000102 0.000001965 0.000001224 10 6 -0.000002928 0.000002281 0.000002042 11 6 -0.000002419 0.000000999 0.000001220 12 6 -0.000001345 -0.000000377 -0.000000019 13 6 0.000000251 -0.000000214 -0.000000108 14 6 0.000000776 -0.000001267 -0.000001071 15 6 0.000002302 -0.000001014 -0.000001079 16 6 0.000000342 -0.000001640 -0.000001105 17 6 -0.000000455 -0.000002503 -0.000001640 18 6 0.000000078 -0.000001396 -0.000000848 19 6 0.000000135 0.000001411 0.000000832 20 6 0.000000016 -0.000000679 -0.000000383 21 6 -0.000000722 -0.000000982 -0.000000653 22 6 -0.000000528 -0.000000478 -0.000000143 23 6 -0.000000001 0.000000710 0.000000521 24 6 0.000000779 0.000001111 0.000000556 25 6 0.000000757 0.000000340 0.000000099 26 6 0.000000454 0.000000285 -0.000000051 27 6 0.000001334 0.000001280 0.000000474 28 6 0.000001252 0.000001602 0.000000960 29 6 0.000001168 0.000000905 0.000000233 30 6 0.000000527 -0.000000234 -0.000000168 31 6 -0.000000110 -0.000000585 -0.000000272 32 1 -0.000003004 0.000003081 0.000002479 33 1 -0.000002268 0.000000718 0.000000884 34 1 0.000000590 0.000000366 0.000000280 35 1 0.000000309 -0.000001935 -0.000001403 36 1 -0.000000664 -0.000003188 -0.000001851 37 1 -0.000001304 -0.000001884 -0.000000973 38 1 -0.000001237 -0.000000686 -0.000000221 39 1 0.000001366 0.000001932 0.000000998 40 1 0.000001319 0.000000734 0.000000201 41 1 0.000001413 0.000001878 0.000000889 42 1 0.000001362 0.000001153 0.000000480 43 1 0.000000134 -0.000000813 -0.000000529 44 1 -0.000002026 -0.000001129 -0.000000368 45 1 -0.000001629 -0.000000442 -0.000000055 46 1 0.000002733 -0.000000431 -0.000000775 47 1 0.000002733 -0.000001950 -0.000001726 48 1 0.000002606 -0.000000964 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000069 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.64D-11 DEPred=-1.13D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.37002495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.553897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706263 2 9 0 -2.014385 10.796716 2.824220 3 9 0 2.463638 9.476475 0.054194 4 8 0 1.049207 8.394197 4.507268 5 7 0 1.083066 11.159944 5.095570 6 7 0 2.108610 10.875455 5.924739 7 7 0 2.701054 12.489806 4.454092 8 7 0 -0.529424 7.361500 6.476582 9 7 0 3.815000 4.264350 11.912643 10 6 0 3.051118 11.699782 5.501912 11 6 0 1.454268 12.114829 4.224515 12 6 0 -0.144477 10.404087 5.144577 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376608 7.099725 3.447347 16 6 0 -1.519675 7.874209 5.800051 17 6 0 -2.201419 7.296701 8.061924 18 6 0 -0.888164 7.035729 7.764612 19 6 0 3.016109 4.736560 11.211094 20 6 0 0.111774 6.450664 8.664175 21 6 0 -0.089854 6.417348 10.052414 22 6 0 0.857276 5.852917 10.892013 23 6 0 2.034550 5.316108 10.349398 24 6 0 2.251882 5.351123 8.964620 25 6 0 1.295174 5.914861 8.134210 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323564 2.033322 28 6 0 1.350485 9.800574 0.738710 29 6 0 0.394067 10.599762 0.128401 30 6 0 -0.749451 10.926330 0.851615 31 6 0 -0.894096 10.448234 2.145016 32 1 0 4.024329 11.735887 5.972611 33 1 0 0.793106 12.501570 3.462195 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242515 8.956701 4.125367 36 1 0 -2.739550 7.104385 8.979592 37 1 0 -0.985686 6.851902 10.484635 38 1 0 0.697492 5.832483 11.965096 39 1 0 3.163864 4.934753 8.549110 40 1 0 1.454597 5.937118 7.061525 41 1 0 1.972571 8.706203 2.480962 42 1 0 0.543262 10.955758 -0.885248 43 1 0 -1.529949 11.547876 0.425556 44 1 0 -0.974895 11.057107 4.874057 45 1 0 -0.276497 10.078921 6.177713 46 1 0 -0.498332 6.482902 3.651046 47 1 0 -2.273693 6.494702 3.601348 48 1 0 -1.346460 7.412722 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241502 4.796020 0.000000 5 N 5.414209 3.858130 5.491404 2.827827 0.000000 6 N 5.917878 5.159313 6.045369 3.047655 1.349146 7 N 7.604109 5.268625 5.338130 4.416497 2.190414 8 N 2.553794 5.229298 7.394499 2.727038 4.351494 9 N 9.344855 12.619547 13.023642 8.918791 10.073985 10 C 7.198377 5.800421 5.913194 3.990472 2.080809 11 C 6.559020 3.966082 5.036994 3.753282 1.344743 12 C 4.052471 3.005789 5.794370 2.422954 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474875 14 C 2.853982 2.985704 5.900309 2.441652 3.831606 15 C 3.744806 3.802997 5.648887 2.946806 5.025138 16 C 1.735294 4.200160 7.172790 2.922469 4.250483 17 C 1.714943 6.302271 9.520395 4.940308 5.874670 18 C 2.541743 6.310378 8.754563 4.026057 5.293268 19 C 8.184123 11.505260 12.134598 7.885956 9.077233 20 C 3.979970 7.583784 9.424361 4.683586 5.987960 21 C 4.700469 8.667725 10.763038 5.996168 6.959760 22 C 6.075080 9.888218 11.539883 6.874584 7.862205 23 C 6.759610 10.151809 11.112336 6.676527 7.915709 24 C 6.290314 9.249866 9.821358 5.529441 7.076587 25 C 4.973015 7.936099 8.907135 4.400263 6.065411 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346370 4.033695 4.571830 29 C 7.848439 3.620342 2.355929 4.946534 5.045918 30 C 6.926560 2.346919 3.614125 4.796943 4.628590 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993142 6.874626 6.524443 4.708023 3.122810 33 H 6.729287 3.345975 4.853488 4.245972 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236523 35 H 2.858950 2.265100 6.244397 3.361204 4.105492 36 H 2.451056 7.214414 10.600128 6.001664 6.793054 37 H 4.426903 8.677656 11.295146 6.499875 7.202845 38 H 6.776671 10.749581 12.580443 7.893370 8.701776 39 H 7.115665 9.692844 9.658217 5.725034 7.416850 40 H 4.911201 7.321494 7.915043 3.567325 5.592935 41 H 6.561679 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599745 5.991394 6.008600 43 H 7.368473 2.559787 4.514127 5.766984 5.365386 44 H 4.108778 2.313045 6.128050 3.364909 2.072402 45 H 3.472710 3.844659 6.735635 2.717752 2.046475 46 H 4.221849 4.646616 5.538239 2.604042 5.144142 47 H 3.518549 4.379325 6.626883 3.933247 5.938435 48 H 4.646061 3.475215 4.927557 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389521 0.000000 9 N 9.081491 11.159256 7.616897 0.000000 10 C 1.321597 1.358164 5.708849 9.847164 0.000000 11 C 2.203400 1.322040 5.621475 11.238789 2.086609 12 C 2.430482 3.595002 3.343615 9.958943 3.466748 13 C 3.268457 4.342347 2.936243 9.932592 4.233656 14 C 4.599274 5.839085 2.466981 10.019225 5.691014 15 C 5.704415 6.833289 3.156344 10.327312 6.707199 16 C 4.710358 6.397648 1.304286 8.879956 5.967918 17 C 5.995948 8.001190 2.305011 7.760186 7.316415 18 C 5.206658 7.320451 1.376170 6.856125 6.510849 19 C 8.152002 10.289274 6.471223 1.163349 9.004580 20 C 5.574104 7.803871 2.454857 5.389471 6.796535 21 C 6.461088 8.718092 3.724409 4.831536 7.647018 22 C 7.173948 9.428395 4.867729 3.509040 8.249361 23 C 7.105592 9.309179 5.075066 2.592284 8.079779 24 C 6.307111 8.456206 4.238822 3.509309 7.275617 25 C 5.490986 7.664833 2.858260 4.832211 6.593758 26 C 3.957314 4.230375 4.394375 11.253222 4.541352 27 C 4.286088 4.257654 5.157091 11.402460 4.592482 28 C 5.350235 4.781221 6.512013 12.711428 5.402522 29 C 6.050884 5.254146 7.185999 13.809728 6.094636 30 C 5.823030 5.227646 6.663083 13.695347 6.055396 31 C 4.846139 4.735499 5.331357 12.482889 5.329150 32 H 2.100622 2.150663 6.334502 9.547338 1.081666 33 H 3.230931 2.150410 6.103763 12.181695 3.146732 34 H 3.242911 4.991487 1.871944 8.084206 4.357463 35 H 5.084451 6.085209 3.317764 10.924894 6.118981 36 H 6.859865 8.892867 3.349003 7.722093 8.169686 37 H 6.823217 9.041319 4.066000 5.637483 8.038983 38 H 7.994294 10.234715 5.828122 3.490079 9.040880 39 H 6.579728 8.605939 4.881070 3.490956 7.420495 40 H 5.109519 7.161710 2.511446 5.648274 6.179771 41 H 4.072316 4.328924 4.902365 10.586842 4.387588 42 H 6.988039 5.959692 8.262317 14.807607 6.902082 43 H 6.628142 5.917577 7.425746 14.614082 6.839491 44 H 3.262658 3.967569 4.052658 10.891572 4.125048 45 H 2.527291 4.201078 2.745482 9.134495 3.762569 46 H 5.591095 6.853017 2.959148 9.580229 6.575724 47 H 6.617682 7.836871 3.472863 10.541550 7.684960 48 H 6.028986 6.810038 4.157531 11.270973 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553547 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732628 4.781311 3.914690 4.691847 18 C 6.619406 4.331685 4.226574 3.661960 4.345279 19 C 10.280588 8.883288 8.850661 8.888979 9.228016 20 C 7.320904 5.299320 5.225561 4.916103 5.463685 21 C 8.295180 6.323285 6.462112 6.129653 6.763747 22 C 9.166431 7.399302 7.522805 7.323882 7.871964 23 C 9.169162 7.597753 7.555083 7.514610 7.902885 24 C 8.297741 6.772571 6.532895 6.569571 6.831094 25 C 7.331482 5.582441 5.284259 5.209782 5.523496 26 C 3.187094 2.502823 1.520208 2.534755 3.001397 27 C 3.557432 3.558753 2.529379 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784197 4.697695 29 C 4.494174 5.048796 4.347016 5.135729 5.138186 30 C 4.200638 4.366721 3.844401 4.425718 4.666268 31 C 3.551995 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847613 3.526465 4.801395 5.821323 34 H 4.364520 2.663457 1.921355 2.472200 3.049017 35 H 4.863107 2.745083 2.170145 1.093045 2.158209 36 H 8.081053 5.685928 5.840134 4.953269 5.697663 37 H 8.534686 6.468529 6.753663 6.299217 7.052492 38 H 9.997859 8.253966 8.482722 8.257846 8.857756 39 H 8.554433 7.242208 6.880396 7.045087 7.164563 40 H 6.797995 5.117181 4.578743 4.582197 4.735996 41 H 3.863592 3.802571 2.722950 3.875167 3.838186 42 H 5.318181 6.093941 5.431337 6.189490 6.109523 43 H 4.864059 5.049450 4.694523 5.099556 5.379663 44 H 2.727915 1.090509 2.193503 2.811181 4.225842 45 H 3.309903 1.091116 2.181706 2.753189 4.188167 46 H 5.988331 4.210884 2.772382 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148580 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715612 10.202076 6.705110 27 C 4.868783 7.214312 6.515928 10.419085 7.308476 28 C 6.129101 8.515566 7.875229 11.751144 8.693061 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864785 8.201888 7.933823 12.641657 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758573 7.926635 7.031027 8.800500 7.105363 33 H 5.676882 7.564082 7.156317 11.192969 8.008636 34 H 2.412663 4.131636 3.108427 7.020854 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889207 7.110276 6.236285 9.646878 6.839748 42 H 7.644925 10.048575 9.603942 13.824431 10.567570 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359328 5.080109 4.953212 9.799768 6.063428 45 H 2.559076 3.872508 3.486173 8.044687 4.415596 46 H 2.756284 4.797773 4.168815 8.517942 5.050221 47 H 2.702939 4.532677 4.420992 9.432990 5.596839 48 H 3.435156 5.726845 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949209 7.849426 6.649564 27 C 8.626988 9.520595 9.268620 8.057425 6.989168 28 C 10.013285 10.904899 10.627498 9.395517 8.354355 29 C 10.780204 11.772953 11.622261 10.444063 9.319510 30 C 10.267457 11.363568 11.376868 10.291345 9.073670 31 C 8.911890 10.034649 10.110764 9.076602 7.823989 32 H 7.864995 8.296992 8.020539 7.270413 6.782708 33 H 9.012677 9.970500 10.030234 9.139671 8.091014 34 H 5.029857 5.920567 5.767982 4.661205 3.470832 35 H 6.797952 8.064098 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567898 7.305642 6.341109 42 H 11.858771 12.839060 12.658865 11.460856 10.359857 43 H 11.003298 12.152288 12.248396 11.207926 9.956682 44 H 7.008997 8.164326 8.484997 7.726775 6.498038 45 H 5.334346 6.431886 6.740050 6.042485 4.861833 46 H 6.414723 7.393656 7.255675 6.089226 4.861902 47 H 6.811122 7.960442 8.092355 7.110083 5.798263 48 H 7.818085 8.910452 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507426 5.412381 6.187778 6.973118 7.047621 33 H 3.029314 3.508546 3.876006 3.858794 3.417015 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101966 36 H 7.271816 8.289980 9.586968 10.019022 9.199552 37 H 8.272365 9.073407 10.446790 11.099628 10.461923 38 H 9.975279 10.539636 11.924928 12.764261 12.310580 39 H 8.075300 8.096902 9.379067 10.520097 10.510207 40 H 5.840327 6.067442 7.410474 8.422184 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009214 4.748964 5.679626 6.002485 5.433569 48 H 2.665093 3.207623 3.966953 4.283555 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966109 4.162842 0.000000 34 H 4.428293 4.985358 4.936089 0.000000 35 H 2.822178 7.099966 4.713903 3.478381 0.000000 36 H 7.829332 8.731712 8.488282 5.171524 5.219350 37 H 9.082468 8.325377 9.186811 5.558739 6.815430 38 H 10.966872 9.045878 10.806719 6.942828 8.936763 39 H 9.374322 7.323535 9.420929 4.961550 8.060676 40 H 7.073795 6.435447 7.515635 2.703080 5.604243 41 H 3.371247 5.057698 4.093747 3.176217 4.531420 42 H 3.392062 7.730244 4.620847 6.934220 6.071494 43 H 2.137771 7.852081 3.940469 6.552809 4.572804 44 H 2.797306 5.163314 2.684336 3.641834 2.564976 45 H 4.096396 4.613536 3.793062 2.552807 3.055606 46 H 4.260118 7.310128 6.158558 2.615637 3.063795 47 H 4.433351 8.529829 6.745894 3.862467 2.517342 48 H 3.079644 7.765017 5.621515 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307885 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732038 9.991642 7.243303 5.377517 42 H 11.087155 12.184152 13.834851 11.494658 9.442907 43 H 9.714900 11.114560 13.068596 11.478562 9.188264 44 H 5.966023 7.011593 8.965289 8.253396 6.074679 45 H 4.771270 5.428275 7.243941 6.627372 4.575187 46 H 5.814010 6.860876 8.424754 6.308682 3.967768 47 H 5.432701 7.011860 8.900492 7.515371 5.117017 48 H 6.732083 8.111646 9.907444 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509779 0.000000 45 H 4.539673 7.164236 6.067642 1.773169 0.000000 46 H 3.523851 6.455178 6.092781 4.758804 4.400524 47 H 4.916987 6.925735 6.014431 4.911436 4.844902 48 H 3.563080 5.188442 4.586213 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677942647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133879517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000010 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3194 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000003008 -0.000001941 2 9 -0.000000702 -0.000001519 -0.000000895 3 9 0.000001948 0.000002664 0.000001396 4 8 0.000000715 0.000000760 0.000000461 5 7 -0.000002162 0.000000284 0.000000683 6 7 -0.000002437 0.000001754 0.000001368 7 7 -0.000002677 0.000001977 0.000002159 8 7 0.000000537 -0.000000840 -0.000000659 9 7 0.000000166 0.000001968 0.000001246 10 6 -0.000002442 0.000002400 0.000001770 11 6 -0.000002395 0.000001344 0.000001131 12 6 -0.000001419 -0.000000347 0.000000043 13 6 0.000000011 -0.000000105 -0.000000085 14 6 0.000000682 -0.000001212 -0.000000922 15 6 0.000002313 -0.000001289 -0.000001211 16 6 0.000000309 -0.000001598 -0.000001108 17 6 -0.000000311 -0.000002599 -0.000001483 18 6 -0.000000070 -0.000001380 -0.000000967 19 6 0.000000007 0.000001412 0.000000852 20 6 0.000000031 -0.000000681 -0.000000463 21 6 -0.000000666 -0.000001131 -0.000000398 22 6 -0.000000801 -0.000000306 -0.000000113 23 6 0.000000190 0.000000667 0.000000359 24 6 0.000000820 0.000001073 0.000000557 25 6 0.000000835 0.000000415 0.000000129 26 6 0.000000578 0.000000118 0.000000070 27 6 0.000001058 0.000001276 0.000000680 28 6 0.000001690 0.000001584 0.000000529 29 6 0.000001051 0.000000827 0.000000461 30 6 0.000000405 -0.000000202 -0.000000293 31 6 0.000000420 -0.000000503 -0.000000429 32 1 -0.000003040 0.000003019 0.000002484 33 1 -0.000002370 0.000000689 0.000000770 34 1 0.000000535 0.000000516 0.000000121 35 1 0.000000364 -0.000002039 -0.000001278 36 1 -0.000000723 -0.000003116 -0.000001914 37 1 -0.000001291 -0.000001894 -0.000000967 38 1 -0.000001242 -0.000000686 -0.000000214 39 1 0.000001383 0.000001933 0.000000959 40 1 0.000001340 0.000000687 0.000000215 41 1 0.000001492 0.000001817 0.000000928 42 1 0.000001371 0.000001142 0.000000488 43 1 0.000000177 -0.000000814 -0.000000557 44 1 -0.000001760 -0.000000999 -0.000000302 45 1 -0.000001721 -0.000000769 -0.000000111 46 1 0.000002684 -0.000000430 -0.000000763 47 1 0.000002728 -0.000001903 -0.000001708 48 1 0.000002584 -0.000000957 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001349 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 0.000000055 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= -2.64D-11 DEPred=-3.55D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.47903896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355849D-03 Quartic linear search produced a step of -0.23927. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 -0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 -0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 -0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 -0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 -0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 -0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 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0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 -0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 -0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 -0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 -0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 -0.00000 0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 -0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 -0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 -0.00000 0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 -0.00000 -0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 -0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 -0.00000 0.00000 -0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 -0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 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=-7.239523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984247 6.706261 2 9 0 -2.014387 10.796721 2.824218 3 9 0 2.463632 9.476467 0.054190 4 8 0 1.049204 8.394200 4.507267 5 7 0 1.083068 11.159940 5.095574 6 7 0 2.108602 10.875453 5.924756 7 7 0 2.701069 12.489790 4.454103 8 7 0 -0.529425 7.361503 6.476581 9 7 0 3.815007 4.264362 11.912641 10 6 0 3.051119 11.699772 5.501932 11 6 0 1.454284 12.114817 4.224516 12 6 0 -0.144479 10.404089 5.144576 13 6 0 -0.084111 9.167655 4.204791 14 6 0 -1.387661 8.321991 4.372564 15 6 0 -1.376613 7.099728 3.447346 16 6 0 -1.519677 7.874211 5.800050 17 6 0 -2.201420 7.296697 8.061922 18 6 0 -0.888165 7.035728 7.764610 19 6 0 3.016114 4.736569 11.211093 20 6 0 0.111775 6.450666 8.664173 21 6 0 -0.089856 6.417343 10.052411 22 6 0 0.857276 5.852915 10.892010 23 6 0 2.034554 5.316115 10.349396 24 6 0 2.251889 5.351136 8.964619 25 6 0 1.295180 5.914872 8.134208 26 6 0 0.062800 9.644540 2.768814 27 6 0 1.203585 9.323562 2.033320 28 6 0 1.350481 9.800570 0.738707 29 6 0 0.394064 10.599759 0.128398 30 6 0 -0.749453 10.926331 0.851613 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024325 11.735875 5.972641 33 1 0 0.793131 12.501555 3.462187 34 1 0 0.850100 7.942044 5.352280 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739551 7.104378 8.979589 37 1 0 -0.985691 6.851890 10.484632 38 1 0 0.697489 5.832475 11.965093 39 1 0 3.163875 4.934774 8.549108 40 1 0 1.454605 5.937134 7.061525 41 1 0 1.972565 8.706200 2.480960 42 1 0 0.543258 10.955753 -0.885252 43 1 0 -1.529949 11.547877 0.425553 44 1 0 -0.974894 11.057113 4.874054 45 1 0 -0.276504 10.078922 6.177711 46 1 0 -0.498337 6.482904 3.651043 47 1 0 -2.273698 6.494705 3.601348 48 1 0 -1.346466 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414211 3.858136 5.491410 2.827821 0.000000 6 N 5.917872 5.159318 6.045390 3.047658 1.349146 7 N 7.604111 5.268637 5.338138 4.416486 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351487 9 N 9.344855 12.619547 13.023637 8.918789 10.073971 10 C 7.198373 5.800431 5.913216 3.990468 2.080810 11 C 6.559026 3.966092 5.036992 3.753270 1.344743 12 C 4.052475 3.005790 5.794372 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900307 2.441653 3.831605 15 C 3.744803 3.802998 5.648883 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302276 9.520392 4.940308 5.874669 18 C 2.541743 6.310381 8.754560 4.026056 5.293263 19 C 8.184123 11.505261 12.134593 7.885954 9.077220 20 C 3.979970 7.583787 9.424357 4.683584 5.987952 21 C 4.700469 8.667730 10.763037 5.996169 6.959757 22 C 6.075080 9.888221 11.539881 6.874584 7.862199 23 C 6.759611 10.151811 11.112331 6.676525 7.915697 24 C 6.290315 9.249866 9.821351 5.529437 7.076571 25 C 4.973016 7.936099 8.907128 4.400258 6.065396 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423556 3.626439 2.351181 2.647255 3.572703 28 C 7.602491 4.082157 1.346369 4.033694 4.571837 29 C 7.848440 3.620342 2.355929 4.946533 5.045926 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993135 6.874636 6.524473 4.708021 3.122810 33 H 6.729299 3.345986 4.853470 4.245955 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236515 35 H 2.858950 2.265104 6.244397 3.361204 4.105493 36 H 2.451056 7.214419 10.600126 6.001664 6.793053 37 H 4.426902 8.677663 11.295147 6.499878 7.202847 38 H 6.776671 10.749586 12.580443 7.893371 8.701773 39 H 7.115666 9.692842 9.658207 5.725028 7.416829 40 H 4.911202 7.321492 7.915033 3.567318 5.592916 41 H 6.561677 4.514852 2.593004 2.248524 3.694355 42 H 8.887260 4.508549 2.599744 5.991393 6.008608 43 H 7.368477 2.559787 4.514127 5.766984 5.365394 44 H 4.108789 2.313045 6.128049 3.364909 2.072402 45 H 3.472710 3.844657 6.735637 2.717752 2.046474 46 H 4.221846 4.646618 5.538233 2.604045 5.144140 47 H 3.518544 4.379328 6.626879 3.933248 5.938435 48 H 4.646059 3.475216 4.927554 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389510 0.000000 9 N 9.081471 11.159226 7.616897 0.000000 10 C 1.321597 1.358164 5.708836 9.847134 0.000000 11 C 2.203400 1.322040 5.621467 11.238769 2.086609 12 C 2.430481 3.595003 3.343614 9.958941 3.466748 13 C 3.268462 4.342345 2.936242 9.932591 4.233658 14 C 4.599274 5.839084 2.466981 10.019225 5.691014 15 C 5.704418 6.833288 3.156345 10.327316 6.707201 16 C 4.710352 6.397643 1.304286 8.879957 5.967912 17 C 5.995938 8.001186 2.305011 7.760187 7.316405 18 C 5.206646 7.320440 1.376170 6.856125 6.510835 19 C 8.151983 10.289246 6.471223 1.163349 9.004551 20 C 5.574089 7.803855 2.454857 5.389471 6.796515 21 C 6.461076 8.718081 3.724409 4.831536 7.647002 22 C 7.173934 9.428379 4.867730 3.509040 8.249341 23 C 7.105573 9.309153 5.075066 2.592284 8.079752 24 C 6.307089 8.456175 4.238822 3.509309 7.275586 25 C 5.490965 7.664806 2.858260 4.832212 6.593729 26 C 3.957325 4.230380 4.394374 11.253220 4.541362 27 C 4.286105 4.257657 5.157089 11.402457 4.592497 28 C 5.350255 4.781230 6.512011 12.711424 5.402542 29 C 6.050902 5.254161 7.185997 13.809725 6.094657 30 C 5.823045 5.227662 6.663083 13.695345 6.055414 31 C 4.846149 4.735510 5.331357 12.482888 5.329162 32 H 2.100622 2.150663 6.334487 9.547300 1.081666 33 H 3.230931 2.150410 6.103758 12.181678 3.146732 34 H 3.242907 4.991473 1.871942 8.084204 4.357454 35 H 5.084451 6.085213 3.317764 10.924894 6.118983 36 H 6.859855 8.892864 3.349004 7.722093 8.169676 37 H 6.823209 9.041316 4.066001 5.637483 8.038973 38 H 7.994282 10.234703 5.828123 3.490079 9.040863 39 H 6.579704 8.605901 4.881070 3.490957 7.420458 40 H 5.109496 7.161677 2.511446 5.648274 6.179740 41 H 4.072333 4.328922 4.902362 10.586838 4.387599 42 H 6.988058 5.959709 8.262316 14.807604 6.902105 43 H 6.628155 5.917595 7.425747 14.614081 6.839509 44 H 3.262655 3.967572 4.052662 10.891571 4.125048 45 H 2.527287 4.201077 2.745479 9.134495 3.762566 46 H 5.591099 6.853012 2.959150 9.580234 6.575723 47 H 6.617683 7.836871 3.472864 10.541553 7.684960 48 H 6.028993 6.810040 4.157532 11.270976 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162691 4.732632 4.781312 3.914690 4.691846 18 C 6.619401 4.331686 4.226574 3.661960 4.345279 19 C 10.280569 8.883285 8.850660 8.888980 9.228019 20 C 7.320894 5.299319 5.225561 4.916104 5.463686 21 C 8.295176 6.323289 6.462114 6.129654 6.763748 22 C 9.166423 7.399304 7.522806 7.323883 7.871965 23 C 9.169145 7.597751 7.555083 7.514610 7.902887 24 C 8.297718 6.772566 6.532892 6.569572 6.831098 25 C 7.331461 5.582436 5.284256 5.209782 5.523499 26 C 3.187093 2.502823 1.520208 2.534756 3.001397 27 C 3.557428 3.558754 2.529378 3.631771 3.688134 28 C 4.185377 4.691569 3.804257 4.784196 4.697692 29 C 4.494179 5.048797 4.347016 5.135729 5.138183 30 C 4.200647 4.366722 3.844402 4.425719 4.666267 31 C 3.552001 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157547 6.595790 7.552556 33 H 1.080664 2.847615 3.526458 4.801395 5.821319 34 H 4.364508 2.663456 1.921355 2.472201 3.049019 35 H 4.863112 2.745083 2.170146 1.093045 2.158209 36 H 8.081056 5.685932 5.840135 4.953269 5.697661 37 H 8.534690 6.468536 6.753667 6.299219 7.052492 38 H 9.997855 8.253970 8.482725 8.257847 8.857757 39 H 8.554404 7.242200 6.880392 7.045086 7.164568 40 H 6.797970 5.117172 4.578738 4.582197 4.736001 41 H 3.863583 3.802572 2.722949 3.875165 3.838183 42 H 5.318188 6.093943 5.431337 6.189489 6.109520 43 H 4.864071 5.049451 4.694523 5.099557 5.379663 44 H 2.727919 1.090509 2.193503 2.811185 4.225845 45 H 3.309904 1.091116 2.181705 2.753186 4.188166 46 H 5.988325 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850545 6.217399 5.715612 10.202074 6.705110 27 C 4.868781 7.214311 6.515926 10.419082 7.308474 28 C 6.129099 8.515566 7.875227 11.751140 8.693058 29 C 6.577131 8.977057 8.523976 12.809303 9.494952 30 C 5.864786 8.201890 7.933824 12.641656 9.044854 31 C 4.514005 6.830160 6.574580 11.406431 7.713091 32 H 6.758565 7.926620 7.031009 8.800463 7.105338 33 H 5.676883 7.564090 7.156317 11.192953 8.008631 34 H 2.412663 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110274 6.236282 9.646874 6.839744 42 H 7.644924 10.048575 9.603941 13.824428 10.567568 43 H 6.510081 8.765702 8.639047 13.542100 9.826072 44 H 3.359334 5.080118 4.953218 9.799769 6.063431 45 H 2.559074 3.872509 3.486173 8.044687 4.415596 46 H 2.756284 4.797771 4.168815 8.517946 5.050223 47 H 2.702938 4.532674 4.420991 9.432993 5.596840 48 H 3.435155 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999663 8.949207 7.849423 6.649560 27 C 8.626988 9.520594 9.268617 8.057419 6.989163 28 C 10.013286 10.904898 10.627494 9.395511 8.354349 29 C 10.780205 11.772954 11.622259 10.444058 9.319505 30 C 10.267460 11.363569 11.376867 10.291342 9.073667 31 C 8.911893 10.034651 10.110764 9.076600 7.823987 32 H 7.864973 8.296964 8.020505 7.270375 6.782675 33 H 9.012678 9.970497 10.030221 9.139651 8.090997 34 H 5.029857 5.920568 5.767981 4.661202 3.470828 35 H 6.797952 8.064098 8.383660 7.524504 6.151329 36 H 2.940043 4.261535 5.278858 5.290421 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951585 8.567894 7.305635 6.341102 42 H 11.858772 12.839060 12.658862 11.460851 10.359852 43 H 11.003302 12.152291 12.248396 11.207923 9.956680 44 H 7.009004 8.164332 8.484998 7.726772 6.498036 45 H 5.334351 6.431890 6.740050 6.042481 4.861829 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092357 7.110088 5.798268 48 H 7.818086 8.910454 8.888921 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412400 6.187804 6.973144 7.047642 33 H 3.029304 3.508529 3.875991 3.858786 3.417016 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586968 10.019022 9.199555 37 H 8.272369 9.073410 10.446792 11.099632 10.461928 38 H 9.975281 10.539637 11.924929 12.764263 12.310583 39 H 8.075294 8.096894 9.379059 10.520089 10.510201 40 H 5.840321 6.067433 7.410466 8.422177 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960289 4.030876 45 H 3.453172 4.465110 5.683954 6.108611 5.413789 46 H 3.330037 3.685499 4.786098 5.491256 5.257747 47 H 4.009214 4.748962 5.679624 6.002483 5.433569 48 H 2.665094 3.207622 3.966950 4.283552 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363931 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985350 4.936076 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829335 8.731697 8.488292 5.171523 5.219350 37 H 9.082473 8.325361 9.186820 5.558741 6.815431 38 H 10.966875 9.045853 10.806720 6.942829 8.936764 39 H 9.374317 7.323492 9.420901 4.961546 8.060675 40 H 7.073791 6.435412 7.515611 2.703074 5.604243 41 H 3.371247 5.057716 4.093726 3.176215 4.531420 42 H 3.392062 7.730272 4.620841 6.934219 6.071496 43 H 2.137771 7.852101 3.940476 6.552809 4.572807 44 H 2.797305 5.163313 2.684343 3.641834 2.564980 45 H 4.096396 4.613532 3.793065 2.552806 3.055601 46 H 4.260118 7.310129 6.158548 2.615641 3.063795 47 H 4.433353 8.529829 6.745892 3.862468 2.517341 48 H 3.079645 7.765025 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732040 9.991641 7.243293 5.377507 42 H 11.087155 12.184155 13.834852 11.494650 9.442899 43 H 9.714904 11.114567 13.068600 11.478557 9.188260 44 H 5.966032 7.011605 8.965296 8.253391 6.074675 45 H 4.771271 5.428282 7.243946 6.627367 4.575180 46 H 5.814007 6.860875 8.424755 6.308688 3.967774 47 H 5.432697 7.011857 8.900490 7.515378 5.117025 48 H 6.732081 8.111646 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539675 7.164237 6.067642 1.773169 0.000000 46 H 3.523846 6.455173 6.092779 4.758807 4.400523 47 H 4.916984 6.925733 6.014432 4.911440 4.844898 48 H 3.563079 5.188439 4.586212 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678420733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134357747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000230 -0.000003014 -0.000001895 2 9 -0.000000476 -0.000001605 -0.000000911 3 9 0.000002114 0.000002641 0.000001298 4 8 0.000000625 0.000000714 0.000000381 5 7 -0.000001953 0.000000863 0.000000753 6 7 -0.000002204 0.000001329 0.000001321 7 7 -0.000002997 0.000002208 0.000001826 8 7 0.000000425 -0.000000912 -0.000000616 9 7 0.000000103 0.000001975 0.000001208 10 6 -0.000002727 0.000002231 0.000002045 11 6 -0.000002378 0.000001127 0.000001091 12 6 -0.000001484 -0.000000386 0.000000048 13 6 0.000000141 -0.000000140 -0.000000159 14 6 0.000000768 -0.000001281 -0.000000937 15 6 0.000002316 -0.000001130 -0.000001141 16 6 0.000000386 -0.000001629 -0.000001093 17 6 -0.000000359 -0.000002555 -0.000001557 18 6 0.000000046 -0.000001379 -0.000000901 19 6 0.000000211 0.000001339 0.000000978 20 6 0.000000034 -0.000000676 -0.000000430 21 6 -0.000000701 -0.000001045 -0.000000591 22 6 -0.000000714 -0.000000363 -0.000000104 23 6 0.000000029 0.000000720 0.000000394 24 6 0.000000800 0.000001094 0.000000483 25 6 0.000000730 0.000000418 0.000000120 26 6 0.000000470 0.000000188 0.000000000 27 6 0.000001176 0.000001266 0.000000588 28 6 0.000001490 0.000001559 0.000000749 29 6 0.000001115 0.000000877 0.000000344 30 6 0.000000445 -0.000000215 -0.000000211 31 6 0.000000155 -0.000000551 -0.000000341 32 1 -0.000002966 0.000003055 0.000002498 33 1 -0.000002259 0.000000678 0.000000903 34 1 0.000000554 0.000000450 0.000000186 35 1 0.000000363 -0.000001973 -0.000001338 36 1 -0.000000700 -0.000003144 -0.000001869 37 1 -0.000001295 -0.000001886 -0.000000969 38 1 -0.000001225 -0.000000688 -0.000000201 39 1 0.000001385 0.000001916 0.000000985 40 1 0.000001328 0.000000701 0.000000217 41 1 0.000001448 0.000001852 0.000000904 42 1 0.000001369 0.000001148 0.000000479 43 1 0.000000156 -0.000000814 -0.000000549 44 1 -0.000001828 -0.000001004 -0.000000342 45 1 -0.000001712 -0.000000643 -0.000000083 46 1 0.000002708 -0.000000429 -0.000000758 47 1 0.000002723 -0.000001928 -0.000001719 48 1 0.000002596 -0.000000956 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000025 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -5.46D-12 DEPred=-7.24D-12 R= 7.54D-01 Trust test= 7.54D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.18464226D-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= 2.44355832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 -0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 -0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 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0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.628163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014385 10.796718 2.824220 3 9 0 2.463636 9.476473 0.054192 4 8 0 1.049206 8.394198 4.507267 5 7 0 1.083066 11.159943 5.095571 6 7 0 2.108608 10.875454 5.924743 7 7 0 2.701057 12.489803 4.454096 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815001 4.264352 11.912643 10 6 0 3.051117 11.699781 5.501918 11 6 0 1.454271 12.114827 4.224516 12 6 0 -0.144478 10.404087 5.144577 13 6 0 -0.084109 9.167654 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376609 7.099726 3.447347 16 6 0 -1.519675 7.874209 5.800050 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035729 7.764611 19 6 0 3.016110 4.736562 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089853 6.417349 10.052413 22 6 0 0.857276 5.852918 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251883 5.351125 8.964620 25 6 0 1.295175 5.914862 8.134209 26 6 0 0.062802 9.644540 2.768814 27 6 0 1.203588 9.323563 2.033321 28 6 0 1.350484 9.800573 0.738709 29 6 0 0.394066 10.599761 0.128400 30 6 0 -0.749452 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024327 11.735884 5.972620 33 1 0 0.793112 12.501567 3.462194 34 1 0 0.850102 7.942041 5.352280 35 1 0 -2.242516 8.956701 4.125367 36 1 0 -2.739550 7.104384 8.979591 37 1 0 -0.985685 6.851902 10.484634 38 1 0 0.697492 5.832484 11.965096 39 1 0 3.163865 4.934755 8.549109 40 1 0 1.454598 5.937119 7.061525 41 1 0 1.972569 8.706201 2.480961 42 1 0 0.543261 10.955756 -0.885249 43 1 0 -1.529948 11.547877 0.425555 44 1 0 -0.974895 11.057108 4.874057 45 1 0 -0.276499 10.078919 6.177713 46 1 0 -0.498333 6.482902 3.651045 47 1 0 -2.273694 6.494702 3.601348 48 1 0 -1.346461 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414208 3.858131 5.491406 2.827825 0.000000 6 N 5.917875 5.159313 6.045375 3.047656 1.349146 7 N 7.604108 5.268627 5.338135 4.416495 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351492 9 N 9.344855 12.619548 13.023642 8.918791 10.073982 10 C 7.198375 5.800423 5.913202 3.990471 2.080810 11 C 6.559021 3.966084 5.036996 3.753280 1.344743 12 C 4.052471 3.005789 5.794371 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744805 3.802998 5.648885 2.946806 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520394 4.940308 5.874668 18 C 2.541743 6.310379 8.754562 4.026057 5.293266 19 C 8.184123 11.505261 12.134597 7.885956 9.077230 20 C 3.979970 7.583785 9.424359 4.683585 5.987958 21 C 4.700469 8.667726 10.763037 5.996168 6.959758 22 C 6.075080 9.888218 11.539882 6.874584 7.862202 23 C 6.759610 10.151810 11.112335 6.676527 7.915706 24 C 6.290314 9.249867 9.821357 5.529441 7.076584 25 C 4.973015 7.936100 8.907134 4.400263 6.065409 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572701 28 C 7.602491 4.082157 1.346370 4.033695 4.571832 29 C 7.848439 3.620342 2.355929 4.946534 5.045920 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993139 6.874628 6.524453 4.708023 3.122810 33 H 6.729289 3.345977 4.853486 4.245968 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265102 6.244397 3.361204 4.105492 36 H 2.451056 7.214415 10.600127 6.001664 6.793052 37 H 4.426902 8.677657 11.295145 6.499875 7.202843 38 H 6.776671 10.749582 12.580443 7.893370 8.701773 39 H 7.115665 9.692845 9.658216 5.725034 7.416847 40 H 4.911201 7.321496 7.915042 3.567325 5.592933 41 H 6.561677 4.514852 2.593004 2.248525 3.694354 42 H 8.887259 4.508549 2.599745 5.991394 6.008602 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108780 2.313045 6.128050 3.364909 2.072402 45 H 3.472708 3.844658 6.735635 2.717751 2.046475 46 H 4.221848 4.646618 5.538237 2.604044 5.144141 47 H 3.518548 4.379327 6.626881 3.933248 5.938435 48 H 4.646061 3.475217 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389518 0.000000 9 N 9.081487 11.159249 7.616898 0.000000 10 C 1.321597 1.358164 5.708846 9.847157 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466748 13 C 3.268458 4.342347 2.936243 9.932593 4.233656 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704415 6.833289 3.156344 10.327314 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995944 8.001187 2.305011 7.760186 7.316411 18 C 5.206654 7.320447 1.376170 6.856125 6.510844 19 C 8.151998 10.289268 6.471223 1.163349 9.004573 20 C 5.574100 7.803866 2.454857 5.389471 6.796529 21 C 6.461083 8.718087 3.724409 4.831536 7.647012 22 C 7.173943 9.428389 4.867729 3.509041 8.249354 23 C 7.105587 9.309172 5.075066 2.592284 8.079772 24 C 6.307107 8.456200 4.238823 3.509310 7.275611 25 C 5.490982 7.664828 2.858261 4.832212 6.593752 26 C 3.957317 4.230377 4.394375 11.253223 4.541355 27 C 4.286093 4.257657 5.157090 11.402460 4.592487 28 C 5.350241 4.781225 6.512012 12.711428 5.402528 29 C 6.050888 5.254152 7.185998 13.809728 6.094642 30 C 5.823034 5.227651 6.663083 13.695347 6.055400 31 C 4.846141 4.735502 5.331357 12.482890 5.329153 32 H 2.100622 2.150663 6.334498 9.547329 1.081666 33 H 3.230931 2.150410 6.103762 12.181692 3.146732 34 H 3.242910 4.991484 1.871943 8.084206 4.357461 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859861 8.892865 3.349004 7.722092 8.169682 37 H 6.823212 9.041315 4.066000 5.637483 8.038977 38 H 7.994289 10.234710 5.828122 3.490079 9.040873 39 H 6.579725 8.605933 4.881071 3.490956 7.420489 40 H 5.109516 7.161705 2.511447 5.648274 6.179766 41 H 4.072321 4.328926 4.902364 10.586842 4.387593 42 H 6.988044 5.959698 8.262317 14.807607 6.902089 43 H 6.628145 5.917582 7.425746 14.614082 6.839496 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591096 6.853018 2.959148 9.580231 6.575724 47 H 6.617682 7.836872 3.472864 10.541551 7.684961 48 H 6.028988 6.810040 4.157531 11.270974 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732628 4.781311 3.914690 4.691847 18 C 6.619404 4.331684 4.226574 3.661960 4.345279 19 C 10.280584 8.883287 8.850661 8.888980 9.228017 20 C 7.320901 5.299319 5.225561 4.916104 5.463685 21 C 8.295177 6.323285 6.462112 6.129653 6.763748 22 C 9.166428 7.399302 7.522805 7.323882 7.871964 23 C 9.169158 7.597752 7.555084 7.514610 7.902886 24 C 8.297737 6.772570 6.532895 6.569572 6.831095 25 C 7.331478 5.582441 5.284259 5.209782 5.523497 26 C 3.187095 2.502823 1.520208 2.534756 3.001397 27 C 3.557433 3.558753 2.529378 3.631772 3.688135 28 C 4.185379 4.691568 3.804257 4.784196 4.697694 29 C 4.494177 5.048796 4.347016 5.135729 5.138185 30 C 4.200641 4.366721 3.844401 4.425719 4.666268 31 C 3.551996 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801396 5.821323 34 H 4.364518 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081052 5.685928 5.840133 4.953269 5.697663 37 H 8.534684 6.468528 6.753663 6.299217 7.052492 38 H 9.997856 8.253966 8.482722 8.257847 8.857757 39 H 8.554429 7.242208 6.880397 7.045087 7.164565 40 H 6.797992 5.117181 4.578744 4.582198 4.735998 41 H 3.863592 3.802572 2.722950 3.875166 3.838184 42 H 5.318185 6.093942 5.431337 6.189489 6.109522 43 H 4.864062 5.049450 4.694523 5.099556 5.379664 44 H 2.727916 1.090509 2.193503 2.811182 4.225843 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715612 10.202076 6.705110 27 C 4.868782 7.214311 6.515927 10.419085 7.308475 28 C 6.129100 8.515566 7.875228 11.751144 8.693060 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830157 6.574579 11.406432 7.713090 32 H 6.758571 7.926630 7.031022 8.800491 7.105355 33 H 5.676882 7.564083 7.156317 11.192966 8.008635 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746885 2.727971 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236284 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765700 8.639046 13.542102 9.826071 44 H 3.359329 5.080110 4.953213 9.799769 6.063428 45 H 2.559074 3.872507 3.486171 8.044687 4.415595 46 H 2.756284 4.797772 4.168815 8.517944 5.050221 47 H 2.702938 4.532677 4.420992 9.432991 5.596839 48 H 3.435156 5.726845 5.396892 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949209 7.849426 6.649564 27 C 8.626987 9.520594 9.268619 8.057425 6.989168 28 C 10.013285 10.904898 10.627497 9.395516 8.354354 29 C 10.780203 11.772953 11.622261 10.444063 9.319509 30 C 10.267457 11.363568 11.376868 10.291345 9.073671 31 C 8.911890 10.034649 10.110764 9.076603 7.823989 32 H 7.864987 8.296983 8.020530 7.270405 6.782701 33 H 9.012676 9.970498 10.030231 9.139668 8.091012 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567897 7.305641 6.341108 42 H 11.858771 12.839060 12.658865 11.460856 10.359856 43 H 11.003299 12.152288 12.248397 11.207926 9.956682 44 H 7.008997 8.164326 8.484997 7.726775 6.498038 45 H 5.334345 6.431885 6.740049 6.042484 4.861832 46 H 6.414723 7.393657 7.255676 6.089227 4.861903 47 H 6.811122 7.960443 8.092356 7.110085 5.798265 48 H 7.818085 8.910453 8.888919 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412387 6.187786 6.973125 7.047626 33 H 3.029313 3.508544 3.876004 3.858793 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289979 9.586968 10.019021 9.199553 37 H 8.272364 9.073407 10.446789 11.099628 10.461923 38 H 9.975279 10.539635 11.924928 12.764261 12.310580 39 H 8.075300 8.096902 9.379067 10.520096 10.510207 40 H 5.840327 6.067441 7.410474 8.422184 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330038 3.685501 4.786101 5.491259 5.257749 47 H 4.009214 4.748963 5.679625 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985356 4.936087 0.000000 35 H 2.822180 7.099967 4.713906 3.478381 0.000000 36 H 7.829333 8.731707 8.488283 5.171523 5.219350 37 H 9.082468 8.325370 9.186810 5.558738 6.815429 38 H 10.966872 9.045868 10.806717 6.942828 8.936763 39 H 9.374322 7.323527 9.420925 4.961551 8.060677 40 H 7.073796 6.435441 7.515632 2.703081 5.604244 41 H 3.371247 5.057705 4.093744 3.176216 4.531420 42 H 3.392062 7.730252 4.620847 6.934220 6.071495 43 H 2.137771 7.852086 3.940471 6.552809 4.572805 44 H 2.797306 5.163313 2.684337 3.641834 2.564977 45 H 4.096396 4.613535 3.793063 2.552806 3.055605 46 H 4.260119 7.310129 6.158557 2.615638 3.063795 47 H 4.433352 8.529830 6.745894 3.862467 2.517341 48 H 3.079645 7.765020 5.621515 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732037 9.991641 7.243302 5.377516 42 H 11.087154 12.184151 13.834850 11.494658 9.442906 43 H 9.714901 11.114561 13.068596 11.478563 9.188265 44 H 5.966024 7.011593 8.965289 8.253396 6.074680 45 H 4.771268 5.428274 7.243941 6.627372 4.575186 46 H 5.814009 6.860875 8.424754 6.308684 3.967769 47 H 5.432701 7.011860 8.900492 7.515373 5.117019 48 H 6.732083 8.111646 9.907444 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523849 6.455177 6.092781 4.758806 4.400523 47 H 4.916985 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188441 4.586214 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677814656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133751594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2580 479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000186 -0.000003020 -0.000001900 2 9 -0.000000493 -0.000001583 -0.000000947 3 9 0.000002072 0.000002636 0.000001319 4 8 0.000000666 0.000000742 0.000000393 5 7 -0.000002034 0.000000826 0.000000540 6 7 -0.000002146 0.000001426 0.000001565 7 7 -0.000003136 0.000002155 0.000001716 8 7 0.000000525 -0.000000906 -0.000000603 9 7 0.000000160 0.000001953 0.000001260 10 6 -0.000002683 0.000002191 0.000002016 11 6 -0.000002196 0.000001261 0.000001148 12 6 -0.000001512 -0.000000418 0.000000050 13 6 0.000000085 -0.000000216 -0.000000093 14 6 0.000000767 -0.000001282 -0.000000973 15 6 0.000002289 -0.000001195 -0.000001170 16 6 0.000000268 -0.000001573 -0.000001150 17 6 -0.000000324 -0.000002566 -0.000001557 18 6 -0.000000006 -0.000001411 -0.000000822 19 6 0.000000020 0.000001436 0.000000808 20 6 0.000000015 -0.000000680 -0.000000473 21 6 -0.000000665 -0.000001096 -0.000000533 22 6 -0.000000714 -0.000000366 -0.000000129 23 6 0.000000128 0.000000679 0.000000414 24 6 0.000000808 0.000001088 0.000000577 25 6 0.000000755 0.000000430 0.000000158 26 6 0.000000562 0.000000182 -0.000000000 27 6 0.000001172 0.000001256 0.000000602 28 6 0.000001529 0.000001566 0.000000714 29 6 0.000001115 0.000000858 0.000000364 30 6 0.000000428 -0.000000213 -0.000000213 31 6 0.000000103 -0.000000496 -0.000000360 32 1 -0.000002989 0.000003056 0.000002497 33 1 -0.000002232 0.000000631 0.000000933 34 1 0.000000529 0.000000504 0.000000149 35 1 0.000000357 -0.000001982 -0.000001314 36 1 -0.000000714 -0.000003137 -0.000001895 37 1 -0.000001295 -0.000001898 -0.000000963 38 1 -0.000001233 -0.000000692 -0.000000224 39 1 0.000001375 0.000001942 0.000000980 40 1 0.000001344 0.000000705 0.000000204 41 1 0.000001453 0.000001846 0.000000915 42 1 0.000001369 0.000001146 0.000000478 43 1 0.000000163 -0.000000813 -0.000000550 44 1 -0.000001826 -0.000001009 -0.000000314 45 1 -0.000001703 -0.000000663 -0.000000071 46 1 0.000002708 -0.000000426 -0.000000758 47 1 0.000002726 -0.000001920 -0.000001714 48 1 0.000002594 -0.000000956 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000034 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.86D-11 DEPred=-1.63D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.30675262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.220657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706262 2 9 0 -2.014385 10.796723 2.824220 3 9 0 2.463628 9.476464 0.054187 4 8 0 1.049206 8.394201 4.507267 5 7 0 1.083070 11.159943 5.095572 6 7 0 2.108604 10.875458 5.924754 7 7 0 2.701069 12.489793 4.454098 8 7 0 -0.529423 7.361505 6.476582 9 7 0 3.815003 4.264355 11.912643 10 6 0 3.051120 11.699778 5.501929 11 6 0 1.454284 12.114818 4.224511 12 6 0 -0.144477 10.404091 5.144576 13 6 0 -0.084110 9.167656 4.204791 14 6 0 -1.387659 8.321993 4.372565 15 6 0 -1.376612 7.099729 3.447348 16 6 0 -1.519675 7.874213 5.800051 17 6 0 -2.201420 7.296697 8.061922 18 6 0 -0.888164 7.035729 7.764612 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111775 6.450666 8.664174 21 6 0 -0.089859 6.417336 10.052412 22 6 0 0.857271 5.852907 10.892011 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251891 5.351140 8.964621 25 6 0 1.295183 5.914877 8.134211 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203584 9.323561 2.033319 28 6 0 1.350478 9.800568 0.738705 29 6 0 0.394061 10.599757 0.128397 30 6 0 -0.749455 10.926330 0.851613 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024326 11.735883 5.972638 33 1 0 0.793131 12.501553 3.462182 34 1 0 0.850101 7.942045 5.352280 35 1 0 -2.242517 8.956705 4.125369 36 1 0 -2.739552 7.104378 8.979589 37 1 0 -0.985697 6.851879 10.484632 38 1 0 0.697482 5.832462 11.965094 39 1 0 3.163879 4.934781 8.549111 40 1 0 1.454610 5.937144 7.061527 41 1 0 1.972565 8.706198 2.480958 42 1 0 0.543255 10.955750 -0.885254 43 1 0 -1.529951 11.547877 0.425553 44 1 0 -0.974893 11.057114 4.874055 45 1 0 -0.276500 10.078923 6.177711 46 1 0 -0.498336 6.482905 3.651045 47 1 0 -2.273697 6.494706 3.601351 48 1 0 -1.346465 7.412725 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414213 3.858133 5.491412 2.827822 0.000000 6 N 5.917875 5.159317 6.045394 3.047661 1.349146 7 N 7.604112 5.268633 5.338140 4.416486 2.190413 8 N 2.553794 5.229300 7.394496 2.727037 4.351489 9 N 9.344855 12.619549 13.023643 8.918792 10.073979 10 C 7.198375 5.800429 5.913219 3.990470 2.080810 11 C 6.559028 3.966089 5.036992 3.753269 1.344743 12 C 4.052476 3.005789 5.794373 2.422953 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985707 5.900306 2.441653 3.831605 15 C 3.744802 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250482 17 C 1.714943 6.302276 9.520393 4.940309 5.874672 18 C 2.541743 6.310381 8.754561 4.026058 5.293267 19 C 8.184123 11.505263 12.134598 7.885957 9.077227 20 C 3.979970 7.583787 9.424359 4.683586 5.987957 21 C 4.700469 8.667732 10.763041 5.996173 6.959766 22 C 6.075080 9.888224 11.539886 6.874589 7.862208 23 C 6.759611 10.151812 11.112335 6.676528 7.915704 24 C 6.290315 9.249865 9.821352 5.529437 7.076572 25 C 4.973016 7.936098 8.907129 4.400258 6.065396 26 C 5.254805 2.375982 3.627867 2.357661 2.958242 27 C 6.423555 3.626439 2.351181 2.647256 3.572704 28 C 7.602491 4.082157 1.346369 4.033695 4.571837 29 C 7.848439 3.620342 2.355929 4.946534 5.045926 30 C 6.926562 2.346919 3.614125 4.796943 4.628597 31 C 5.593916 1.355657 4.073110 3.684525 3.622361 32 H 7.993138 6.874634 6.524478 4.708024 3.122810 33 H 6.729299 3.345982 4.853468 4.245954 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236516 35 H 2.858949 2.265104 6.244395 3.361204 4.105493 36 H 2.451056 7.214419 10.600126 6.001666 6.793057 37 H 4.426902 8.677667 11.295153 6.499883 7.202859 38 H 6.776670 10.749589 12.580450 7.893377 8.701785 39 H 7.115666 9.692840 9.658207 5.725027 7.416828 40 H 4.911203 7.321490 7.915031 3.567314 5.592911 41 H 6.561676 4.514852 2.593004 2.248525 3.694356 42 H 8.887259 4.508549 2.599744 5.991394 6.008608 43 H 7.368476 2.559788 4.514127 5.766984 5.365393 44 H 4.108789 2.313044 6.128051 3.364909 2.072402 45 H 3.472712 3.844657 6.735637 2.717751 2.046475 46 H 4.221845 4.646619 5.538232 2.604045 5.144141 47 H 3.518542 4.379329 6.626877 3.933249 5.938435 48 H 4.646057 3.475218 4.927551 3.337848 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389511 0.000000 9 N 9.081481 11.159237 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847146 0.000000 11 C 2.203400 1.322039 5.621468 11.238778 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466748 13 C 3.268463 4.342345 2.936243 9.932594 4.233659 14 C 4.599275 5.839084 2.466981 10.019226 5.691015 15 C 5.704420 6.833287 3.156346 10.327315 6.707202 16 C 4.710354 6.397644 1.304286 8.879957 5.967913 17 C 5.995942 8.001190 2.305011 7.760186 7.316410 18 C 5.206651 7.320444 1.376170 6.856125 6.510840 19 C 8.151992 10.289256 6.471223 1.163349 9.004561 20 C 5.574095 7.803860 2.454857 5.389471 6.796522 21 C 6.461087 8.718092 3.724410 4.831536 7.647014 22 C 7.173946 9.428392 4.867730 3.509040 8.249355 23 C 7.105581 9.309162 5.075066 2.592284 8.079762 24 C 6.307092 8.456178 4.238822 3.509310 7.275590 25 C 5.490967 7.664807 2.858260 4.832212 6.593731 26 C 3.957327 4.230379 4.394375 11.253224 4.541363 27 C 4.286108 4.257658 5.157089 11.402461 4.592500 28 C 5.350257 4.781231 6.512012 12.711429 5.402544 29 C 6.050903 5.254161 7.185997 13.809729 6.094658 30 C 5.823045 5.227660 6.663083 13.695349 6.055413 31 C 4.846149 4.735508 5.331358 12.482891 5.329162 32 H 2.100622 2.150664 6.334491 9.547314 1.081666 33 H 3.230931 2.150409 6.103758 12.181685 3.146732 34 H 3.242910 4.991474 1.871943 8.084207 4.357456 35 H 5.084452 6.085212 3.317764 10.924895 6.118983 36 H 6.859860 8.892869 3.349004 7.722093 8.169681 37 H 6.823223 9.041331 4.066002 5.637483 8.038989 38 H 7.994296 10.234719 5.828124 3.490079 9.040879 39 H 6.579703 8.605901 4.881070 3.490957 7.420459 40 H 5.109493 7.161673 2.511445 5.648274 6.179736 41 H 4.072337 4.328924 4.902362 10.586843 4.387604 42 H 6.988059 5.959708 8.262316 14.807608 6.902106 43 H 6.628155 5.917592 7.425747 14.614084 6.839508 44 H 3.262655 3.967572 4.052661 10.891574 4.125047 45 H 2.527286 4.201077 2.745479 9.134497 3.762566 46 H 5.591101 6.853013 2.959150 9.580233 6.575725 47 H 6.617685 7.836870 3.472864 10.541552 7.684962 48 H 6.028995 6.810039 4.157532 11.270976 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741738 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162694 4.732634 4.781313 3.914690 4.691844 18 C 6.619404 4.331688 4.226575 3.661960 4.345279 19 C 10.280577 8.883289 8.850663 8.888980 9.228019 20 C 7.320899 5.299321 5.225563 4.916104 5.463685 21 C 8.295186 6.323294 6.462118 6.129654 6.763747 22 C 9.166434 7.399310 7.522810 7.323884 7.871963 23 C 9.169152 7.597754 7.555085 7.514611 7.902887 24 C 8.297720 6.772565 6.532892 6.569572 6.831098 25 C 7.331461 5.582435 5.284256 5.209782 5.523499 26 C 3.187092 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558755 2.529378 3.631770 3.688132 28 C 4.185377 4.691570 3.804257 4.784195 4.697691 29 C 4.494178 5.048798 4.347016 5.135728 5.138182 30 C 4.200644 4.366722 3.844402 4.425718 4.666267 31 C 3.551998 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157549 6.595791 7.552559 33 H 1.080664 2.847615 3.526456 4.801393 5.821316 34 H 4.364508 2.663455 1.921354 2.472200 3.049019 35 H 4.863110 2.745082 2.170145 1.093045 2.158209 36 H 8.081060 5.685934 5.840136 4.953269 5.697659 37 H 8.534703 6.468544 6.753672 6.299220 7.052490 38 H 9.997868 8.253978 8.482729 8.257849 8.857755 39 H 8.554403 7.242198 6.880391 7.045086 7.164569 40 H 6.797964 5.117167 4.578735 4.582196 4.736002 41 H 3.863584 3.802574 2.722949 3.875164 3.838181 42 H 5.318187 6.093943 5.431337 6.189488 6.109519 43 H 4.864068 5.049451 4.694523 5.099557 5.379663 44 H 2.727919 1.090509 2.193503 2.811184 4.225845 45 H 3.309905 1.091116 2.181705 2.753186 4.188166 46 H 5.988324 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148580 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715613 10.202077 6.705111 27 C 4.868781 7.214312 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641659 9.044855 31 C 4.514005 6.830160 6.574580 11.406433 7.713092 32 H 6.758567 7.926626 7.031015 8.800476 7.105346 33 H 5.676882 7.564092 7.156318 11.192959 8.008634 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603942 13.824432 10.567570 43 H 6.510080 8.765702 8.639048 13.542103 9.826072 44 H 3.359333 5.080118 4.953218 9.799771 6.063432 45 H 2.559074 3.872512 3.486175 8.044689 4.415598 46 H 2.756284 4.797770 4.168814 8.517945 5.050222 47 H 2.702937 4.532671 4.420990 9.432992 5.596838 48 H 3.435155 5.726843 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949210 7.849423 6.649560 27 C 8.626992 9.520599 9.268620 8.057421 6.989163 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780209 11.772958 11.622262 10.444059 9.319505 30 C 10.267463 11.363573 11.376869 10.291342 9.073667 31 C 8.911896 10.034654 10.110766 9.076600 7.823986 32 H 7.864987 8.296980 8.020517 7.270380 6.782678 33 H 9.012686 9.970505 10.030226 9.139652 8.090996 34 H 5.029861 5.920572 5.767983 4.661203 3.470828 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951590 8.567898 7.305637 6.341103 42 H 11.858776 12.839064 12.658865 11.460852 10.359852 43 H 11.003305 12.152294 12.248398 11.207924 9.956679 44 H 7.009008 8.164336 8.485000 7.726771 6.498034 45 H 5.334356 6.431895 6.740052 6.042479 4.861826 46 H 6.414722 7.393657 7.255677 6.089231 4.861907 47 H 6.811118 7.960439 8.092356 7.110088 5.798269 48 H 7.818085 8.910453 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412404 6.187807 6.973145 7.047642 33 H 3.029301 3.508527 3.875988 3.858783 3.417012 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062307 4.101967 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272374 9.073415 10.446798 11.099637 10.461932 38 H 9.975286 10.539642 11.924935 12.764269 12.310588 39 H 8.075294 8.096894 9.379059 10.520089 10.510201 40 H 5.840319 6.067431 7.410464 8.422175 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030877 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330037 3.685498 4.786097 5.491256 5.257747 47 H 4.009213 4.748961 5.679622 6.002482 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363931 0.000000 33 H 2.966105 4.162843 0.000000 34 H 4.428292 4.985353 4.936074 0.000000 35 H 2.822180 7.099968 4.713908 3.478381 0.000000 36 H 7.829335 8.731703 8.488294 5.171524 5.219350 37 H 9.082477 8.325378 9.186831 5.558746 6.815433 38 H 10.966879 9.045872 10.806731 6.942833 8.936765 39 H 9.374316 7.323494 9.420899 4.961545 8.060675 40 H 7.073788 6.435409 7.515605 2.703070 5.604242 41 H 3.371247 5.057721 4.093725 3.176216 4.531418 42 H 3.392062 7.730274 4.620838 6.934219 6.071494 43 H 2.137771 7.852100 3.940472 6.552809 4.572806 44 H 2.797306 5.163313 2.684344 3.641833 2.564979 45 H 4.096396 4.613532 3.793066 2.552805 3.055602 46 H 4.260118 7.310132 6.158546 2.615641 3.063795 47 H 4.433352 8.529831 6.745889 3.862468 2.517341 48 H 3.079645 7.765027 5.621506 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732045 9.991648 7.243294 5.377505 42 H 11.087155 12.184160 13.834858 11.494650 9.442897 43 H 9.714903 11.114571 13.068604 11.478557 9.188258 44 H 5.966033 7.011611 8.965302 8.253388 6.074670 45 H 4.771275 5.428291 7.243953 6.627363 4.575173 46 H 5.814006 6.860873 8.424753 6.308689 3.967776 47 H 5.432694 7.011853 8.900487 7.515379 5.117028 48 H 6.732080 8.111645 9.907444 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509779 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758807 4.400523 47 H 4.916982 6.925731 6.014431 4.911439 4.844898 48 H 3.563077 5.188438 4.586213 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676098033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132035107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000009 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000239 -0.000003015 -0.000001869 2 9 -0.000000522 -0.000001595 -0.000000907 3 9 0.000002140 0.000002633 0.000001279 4 8 0.000000597 0.000000763 0.000000341 5 7 -0.000002202 0.000000459 0.000001069 6 7 -0.000002309 0.000001501 0.000001005 7 7 -0.000002430 0.000002182 0.000002017 8 7 0.000000325 -0.000000851 -0.000000716 9 7 0.000000083 0.000001989 0.000001193 10 6 -0.000002761 0.000002414 0.000001931 11 6 -0.000002455 0.000001005 0.000001298 12 6 -0.000001348 -0.000000336 0.000000004 13 6 0.000000148 -0.000000053 -0.000000172 14 6 0.000000753 -0.000001291 -0.000000930 15 6 0.000002302 -0.000001108 -0.000001109 16 6 0.000000482 -0.000001715 -0.000001048 17 6 -0.000000423 -0.000002545 -0.000001555 18 6 0.000000036 -0.000001357 -0.000000973 19 6 0.000000194 0.000001356 0.000000944 20 6 0.000000041 -0.000000680 -0.000000393 21 6 -0.000000724 -0.000001035 -0.000000563 22 6 -0.000000615 -0.000000411 -0.000000122 23 6 0.000000020 0.000000719 0.000000436 24 6 0.000000788 0.000001090 0.000000538 25 6 0.000000788 0.000000383 0.000000084 26 6 0.000000452 0.000000171 0.000000063 27 6 0.000001169 0.000001268 0.000000590 28 6 0.000001427 0.000001600 0.000000759 29 6 0.000001116 0.000000872 0.000000340 30 6 0.000000491 -0.000000223 -0.000000240 31 6 0.000000222 -0.000000573 -0.000000365 32 1 -0.000003030 0.000003060 0.000002452 33 1 -0.000002401 0.000000772 0.000000733 34 1 0.000000591 0.000000397 0.000000241 35 1 0.000000348 -0.000001987 -0.000001336 36 1 -0.000000679 -0.000003147 -0.000001860 37 1 -0.000001300 -0.000001872 -0.000000974 38 1 -0.000001228 -0.000000679 -0.000000207 39 1 0.000001374 0.000001918 0.000000987 40 1 0.000001314 0.000000709 0.000000217 41 1 0.000001462 0.000001839 0.000000915 42 1 0.000001363 0.000001145 0.000000494 43 1 0.000000150 -0.000000814 -0.000000545 44 1 -0.000001836 -0.000001029 -0.000000338 45 1 -0.000001699 -0.000000587 -0.000000130 46 1 0.000002705 -0.000000434 -0.000000767 47 1 0.000002723 -0.000001944 -0.000001729 48 1 0.000002598 -0.000000963 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000042 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= -1.23D-11 DEPred=-3.22D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.73274447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.509653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706261 2 9 0 -2.014386 10.796718 2.824219 3 9 0 2.463636 9.476473 0.054193 4 8 0 1.049205 8.394197 4.507266 5 7 0 1.083066 11.159941 5.095573 6 7 0 2.108606 10.875451 5.924746 7 7 0 2.701060 12.489799 4.454101 8 7 0 -0.529425 7.361500 6.476580 9 7 0 3.815004 4.264358 11.912643 10 6 0 3.051118 11.699776 5.501923 11 6 0 1.454275 12.114824 4.224518 12 6 0 -0.144479 10.404087 5.144577 13 6 0 -0.084110 9.167653 4.204791 14 6 0 -1.387660 8.321989 4.372563 15 6 0 -1.376611 7.099726 3.447345 16 6 0 -1.519676 7.874208 5.800049 17 6 0 -2.201420 7.296698 8.061922 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016112 4.736567 11.211094 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089853 6.417351 10.052412 22 6 0 0.857278 5.852922 10.892012 23 6 0 2.034552 5.316113 10.349397 24 6 0 2.251884 5.351126 8.964619 25 6 0 1.295176 5.914863 8.134208 26 6 0 0.062801 9.644540 2.768814 27 6 0 1.203588 9.323563 2.033321 28 6 0 1.350483 9.800573 0.738709 29 6 0 0.394066 10.599762 0.128400 30 6 0 -0.749452 10.926332 0.851615 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024327 11.735878 5.972626 33 1 0 0.793117 12.501565 3.462196 34 1 0 0.850101 7.942041 5.352279 35 1 0 -2.242517 8.956701 4.125367 36 1 0 -2.739550 7.104382 8.979590 37 1 0 -0.985685 6.851904 10.484633 38 1 0 0.697494 5.832489 11.965095 39 1 0 3.163866 4.934757 8.549109 40 1 0 1.454598 5.937119 7.061524 41 1 0 1.972568 8.706201 2.480961 42 1 0 0.543261 10.955758 -0.885249 43 1 0 -1.529948 11.547878 0.425555 44 1 0 -0.974895 11.057109 4.874056 45 1 0 -0.276501 10.078919 6.177712 46 1 0 -0.498335 6.482902 3.651043 47 1 0 -2.273696 6.494703 3.601346 48 1 0 -1.346463 7.412723 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414209 3.858133 5.491407 2.827824 0.000000 6 N 5.917874 5.159315 6.045377 3.047655 1.349146 7 N 7.604109 5.268631 5.338136 4.416492 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351489 9 N 9.344855 12.619547 13.023639 8.918790 10.073976 10 C 7.198374 5.800426 5.913204 3.990469 2.080810 11 C 6.559022 3.966087 5.036995 3.753278 1.344743 12 C 4.052472 3.005789 5.794371 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831605 15 C 3.744804 3.802998 5.648885 2.946807 5.025138 16 C 1.735294 4.200163 7.172788 2.922469 4.250482 17 C 1.714943 6.302273 9.520393 4.940308 5.874667 18 C 2.541743 6.310379 8.754561 4.026056 5.293264 19 C 8.184123 11.505260 12.134595 7.885955 9.077224 20 C 3.979970 7.583785 9.424358 4.683585 5.987954 21 C 4.700469 8.667726 10.763035 5.996167 6.959753 22 C 6.075080 9.888218 11.539880 6.874583 7.862197 23 C 6.759610 10.151809 11.112333 6.676526 7.915701 24 C 6.290314 9.249867 9.821356 5.529440 7.076580 25 C 4.973015 7.936101 8.907133 4.400262 6.065405 26 C 5.254804 2.375982 3.627868 2.357661 2.958241 27 C 6.423556 3.626439 2.351181 2.647255 3.572701 28 C 7.602492 4.082157 1.346370 4.033694 4.571833 29 C 7.848439 3.620342 2.355929 4.946533 5.045922 30 C 6.926562 2.346919 3.614125 4.796943 4.628593 31 C 5.593915 1.355657 4.073110 3.684525 3.622359 32 H 7.993138 6.874631 6.524456 4.708021 3.122810 33 H 6.729292 3.345981 4.853483 4.245966 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236519 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001664 6.793051 37 H 4.426902 8.677656 11.295143 6.499873 7.202838 38 H 6.776671 10.749581 12.580441 7.893368 8.701767 39 H 7.115665 9.692845 9.658215 5.725033 7.416842 40 H 4.911201 7.321496 7.915041 3.567325 5.592930 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887260 4.508549 2.599744 5.991394 6.008603 43 H 7.368475 2.559788 4.514127 5.766984 5.365390 44 H 4.108783 2.313045 6.128049 3.364909 2.072402 45 H 3.472709 3.844658 6.735635 2.717751 2.046475 46 H 4.221847 4.646618 5.538237 2.604044 5.144141 47 H 3.518547 4.379327 6.626882 3.933248 5.938435 48 H 4.646060 3.475217 4.927556 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389515 0.000000 9 N 9.081478 11.159238 7.616898 0.000000 10 C 1.321597 1.358164 5.708842 9.847146 0.000000 11 C 2.203400 1.322040 5.621471 11.238777 2.086609 12 C 2.430482 3.595003 3.343613 9.958940 3.466749 13 C 3.268459 4.342347 2.936242 9.932591 4.233657 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704415 6.833289 3.156345 10.327315 6.707200 16 C 4.710354 6.397646 1.304286 8.879957 5.967914 17 C 5.995941 8.001186 2.305011 7.760186 7.316409 18 C 5.206650 7.320444 1.376170 6.856125 6.510840 19 C 8.151990 10.289258 6.471223 1.163349 9.004562 20 C 5.574094 7.803861 2.454857 5.389471 6.796523 21 C 6.461076 8.718080 3.724409 4.831536 7.647004 22 C 7.173935 9.428381 4.867729 3.509041 8.249345 23 C 7.105579 9.309163 5.075066 2.592284 8.079762 24 C 6.307100 8.456192 4.238823 3.509309 7.275602 25 C 5.490976 7.664821 2.858261 4.832212 6.593745 26 C 3.957318 4.230378 4.394375 11.253221 4.541356 27 C 4.286094 4.257657 5.157090 11.402458 4.592489 28 C 5.350243 4.781227 6.512012 12.711426 5.402531 29 C 6.050891 5.254155 7.185998 13.809726 6.094645 30 C 5.823036 5.227654 6.663083 13.695346 6.055404 31 C 4.846143 4.735504 5.331357 12.482889 5.329155 32 H 2.100622 2.150663 6.334493 9.547315 1.081666 33 H 3.230931 2.150410 6.103761 12.181685 3.146732 34 H 3.242908 4.991481 1.871943 8.084205 4.357458 35 H 5.084451 6.085212 3.317764 10.924894 6.118982 36 H 6.859858 8.892863 3.349004 7.722092 8.169679 37 H 6.823205 9.041309 4.065999 5.637483 8.038969 38 H 7.994281 10.234701 5.828122 3.490079 9.040863 39 H 6.579718 8.605925 4.881071 3.490956 7.420480 40 H 5.109512 7.161699 2.511447 5.648274 6.179761 41 H 4.072322 4.328925 4.902363 10.586840 4.387593 42 H 6.988047 5.959701 8.262316 14.807605 6.902092 43 H 6.628148 5.917586 7.425746 14.614081 6.839500 44 H 3.262657 3.967570 4.052659 10.891570 4.125048 45 H 2.527290 4.201078 2.745479 9.134493 3.762568 46 H 5.591096 6.853017 2.959149 9.580233 6.575724 47 H 6.617682 7.836872 3.472864 10.541554 7.684960 48 H 6.028988 6.810040 4.157531 11.270975 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732628 4.781311 3.914690 4.691847 18 C 6.619402 4.331684 4.226573 3.661960 4.345280 19 C 10.280577 8.883285 8.850660 8.888980 9.228019 20 C 7.320897 5.299318 5.225561 4.916104 5.463686 21 C 8.295172 6.323283 6.462111 6.129652 6.763749 22 C 9.166422 7.399299 7.522804 7.323882 7.871965 23 C 9.169151 7.597750 7.555083 7.514610 7.902887 24 C 8.297731 6.772569 6.532894 6.569572 6.831097 25 C 7.331473 5.582440 5.284259 5.209783 5.523498 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557432 3.558753 2.529378 3.631772 3.688135 28 C 4.185379 4.691568 3.804257 4.784197 4.697694 29 C 4.494178 5.048796 4.347016 5.135729 5.138185 30 C 4.200643 4.366721 3.844402 4.425719 4.666268 31 C 3.551998 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526463 4.801397 5.821323 34 H 4.364515 2.663456 1.921355 2.472201 3.049019 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081052 5.685928 5.840133 4.953269 5.697663 37 H 8.534680 6.468526 6.753662 6.299217 7.052493 38 H 9.997849 8.253963 8.482721 8.257846 8.857758 39 H 8.554423 7.242206 6.880396 7.045088 7.164567 40 H 6.797988 5.117180 4.578744 4.582199 4.735999 41 H 3.863590 3.802572 2.722949 3.875166 3.838185 42 H 5.318186 6.093942 5.431337 6.189490 6.109522 43 H 4.864066 5.049450 4.694523 5.099557 5.379664 44 H 2.727916 1.090509 2.193503 2.811183 4.225844 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988330 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129100 8.515566 7.875228 11.751142 8.693059 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201889 7.933823 12.641656 9.044854 31 C 4.514004 6.830158 6.574579 11.406431 7.713090 32 H 6.758569 7.926626 7.031016 8.800478 7.105347 33 H 5.676883 7.564084 7.156316 11.192959 8.008632 34 H 2.412663 4.131635 3.108426 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567569 43 H 6.510080 8.765700 8.639046 13.542100 9.826071 44 H 3.359331 5.080112 4.953214 9.799767 6.063428 45 H 2.559074 3.872507 3.486171 8.044685 4.415594 46 H 2.756284 4.797772 4.168815 8.517946 5.050223 47 H 2.702938 4.532676 4.420992 9.432994 5.596841 48 H 3.435156 5.726845 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949208 7.849426 6.649563 27 C 8.626986 9.520592 9.268618 8.057423 6.989167 28 C 10.013283 10.904896 10.627496 9.395515 8.354353 29 C 10.780202 11.772951 11.622259 10.444062 9.319509 30 C 10.267457 11.363566 11.376867 10.291345 9.073670 31 C 8.911889 10.034648 10.110763 9.076602 7.823989 32 H 7.864977 8.296971 8.020518 7.270394 6.782693 33 H 9.012672 9.970494 10.030226 9.139663 8.091008 34 H 5.029855 5.920566 5.767981 4.661205 3.470831 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174307 8.951584 8.567895 7.305640 6.341107 42 H 11.858770 12.839058 12.658863 11.460855 10.359856 43 H 11.003298 12.152287 12.248396 11.207926 9.956682 44 H 7.008996 8.164325 8.484996 7.726774 6.498038 45 H 5.334343 6.431883 6.740048 6.042483 4.861831 46 H 6.414724 7.393659 7.255678 6.089229 4.861905 47 H 6.811124 7.960445 8.092358 7.110087 5.798267 48 H 7.818086 8.910454 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507431 5.412389 6.187789 6.973129 7.047630 33 H 3.029312 3.508542 3.876003 3.858794 3.417018 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272363 9.073405 10.446788 11.099626 10.461922 38 H 9.975277 10.539633 11.924926 12.764259 12.310579 39 H 8.075300 8.096901 9.379066 10.520095 10.510207 40 H 5.840327 6.067441 7.410473 8.422183 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330038 3.685501 4.786101 5.491259 5.257749 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207623 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363923 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985353 4.936084 0.000000 35 H 2.822181 7.099967 4.713908 3.478382 0.000000 36 H 7.829334 8.731702 8.488284 5.171523 5.219350 37 H 9.082467 8.325360 9.186807 5.558737 6.815428 38 H 10.966870 9.045856 10.806712 6.942826 8.936762 39 H 9.374322 7.323517 9.420920 4.961550 8.060677 40 H 7.073796 6.435434 7.515629 2.703081 5.604245 41 H 3.371247 5.057705 4.093741 3.176215 4.531420 42 H 3.392062 7.730256 4.620847 6.934220 6.071496 43 H 2.137771 7.852090 3.940474 6.552809 4.572806 44 H 2.797305 5.163313 2.684338 3.641834 2.564978 45 H 4.096396 4.613534 3.793063 2.552806 3.055603 46 H 4.260119 7.310128 6.158556 2.615640 3.063795 47 H 4.433353 8.529829 6.745895 3.862468 2.517341 48 H 3.079645 7.765021 5.621515 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732036 9.991639 7.243301 5.377515 42 H 11.087155 12.184150 13.834848 11.494657 9.442906 43 H 9.714902 11.114560 13.068595 11.478562 9.188265 44 H 5.966026 7.011593 8.965287 8.253396 6.074681 45 H 4.771268 5.428271 7.243938 6.627371 4.575186 46 H 5.814009 6.860877 8.424756 6.308686 3.967771 47 H 5.432700 7.011861 8.900494 7.515375 5.117021 48 H 6.732083 8.111646 9.907445 8.018072 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523849 6.455176 6.092781 4.758806 4.400523 47 H 4.916986 6.925734 6.014432 4.911438 4.844899 48 H 3.563080 5.188441 4.586214 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678649439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134586395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000013 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000207 -0.000003022 -0.000001882 2 9 -0.000000574 -0.000001556 -0.000000880 3 9 0.000002063 0.000002637 0.000001336 4 8 0.000000648 0.000000726 0.000000371 5 7 -0.000001939 0.000000613 0.000000844 6 7 -0.000002323 0.000001494 0.000001398 7 7 -0.000002806 0.000002121 0.000002016 8 7 0.000000493 -0.000000887 -0.000000632 9 7 0.000000168 0.000001945 0.000001271 10 6 -0.000002712 0.000002304 0.000001822 11 6 -0.000002427 0.000001189 0.000001022 12 6 -0.000001382 -0.000000286 0.000000060 13 6 0.000000084 -0.000000197 -0.000000084 14 6 0.000000775 -0.000001304 -0.000000984 15 6 0.000002291 -0.000001176 -0.000001184 16 6 0.000000366 -0.000001579 -0.000001090 17 6 -0.000000327 -0.000002553 -0.000001533 18 6 -0.000000048 -0.000001380 -0.000000893 19 6 -0.000000089 0.000001502 0.000000704 20 6 0.000000017 -0.000000680 -0.000000496 21 6 -0.000000659 -0.000001098 -0.000000437 22 6 -0.000000607 -0.000000421 -0.000000161 23 6 0.000000153 0.000000659 0.000000449 24 6 0.000000796 0.000001090 0.000000690 25 6 0.000000823 0.000000394 0.000000137 26 6 0.000000518 0.000000153 0.000000067 27 6 0.000001190 0.000001253 0.000000571 28 6 0.000001499 0.000001599 0.000000653 29 6 0.000001123 0.000000845 0.000000400 30 6 0.000000450 -0.000000203 -0.000000255 31 6 0.000000206 -0.000000543 -0.000000458 32 1 -0.000003025 0.000003041 0.000002503 33 1 -0.000002297 0.000000685 0.000000840 34 1 0.000000508 0.000000489 0.000000161 35 1 0.000000361 -0.000001981 -0.000001326 36 1 -0.000000718 -0.000003148 -0.000001896 37 1 -0.000001319 -0.000001897 -0.000000971 38 1 -0.000001253 -0.000000691 -0.000000250 39 1 0.000001357 0.000001956 0.000000970 40 1 0.000001335 0.000000716 0.000000194 41 1 0.000001463 0.000001839 0.000000920 42 1 0.000001365 0.000001140 0.000000493 43 1 0.000000161 -0.000000816 -0.000000539 44 1 -0.000001826 -0.000001022 -0.000000303 45 1 -0.000001719 -0.000000652 -0.000000092 46 1 0.000002718 -0.000000431 -0.000000755 47 1 0.000002727 -0.000001917 -0.000001711 48 1 0.000002597 -0.000000954 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000033 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= 7.28D-12 DEPred=-3.51D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.90754907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355838D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 -0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58912 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54022 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70883 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.768868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984247 6.706261 2 9 0 -2.014386 10.796724 2.824219 3 9 0 2.463624 9.476460 0.054184 4 8 0 1.049204 8.394202 4.507266 5 7 0 1.083071 11.159939 5.095575 6 7 0 2.108600 10.875454 5.924764 7 7 0 2.701078 12.489783 4.454108 8 7 0 -0.529424 7.361506 6.476581 9 7 0 3.815007 4.264363 11.912642 10 6 0 3.051120 11.699769 5.501942 11 6 0 1.454293 12.114812 4.224515 12 6 0 -0.144478 10.404092 5.144574 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321994 4.372564 15 6 0 -1.376614 7.099730 3.447346 16 6 0 -1.519676 7.874213 5.800051 17 6 0 -2.201420 7.296696 8.061921 18 6 0 -0.888164 7.035730 7.764611 19 6 0 3.016115 4.736571 11.211093 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089861 6.417333 10.052411 22 6 0 0.857271 5.852905 10.892009 23 6 0 2.034555 5.316116 10.349396 24 6 0 2.251896 5.351149 8.964621 25 6 0 1.295187 5.914885 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800565 0.738702 29 6 0 0.394058 10.599755 0.128394 30 6 0 -0.749457 10.926330 0.851611 31 6 0 -0.894099 10.448237 2.145014 32 1 0 4.024324 11.735872 5.972656 33 1 0 0.793146 12.501548 3.462181 34 1 0 0.850100 7.942047 5.352279 35 1 0 -2.242518 8.956707 4.125369 36 1 0 -2.739552 7.104376 8.979588 37 1 0 -0.985701 6.851870 10.484631 38 1 0 0.697479 5.832456 11.965092 39 1 0 3.163886 4.934796 8.549111 40 1 0 1.454616 5.937155 7.061527 41 1 0 1.972562 8.706197 2.480956 42 1 0 0.543251 10.955747 -0.885257 43 1 0 -1.529953 11.547877 0.425551 44 1 0 -0.974891 11.057117 4.874052 45 1 0 -0.276505 10.078924 6.177710 46 1 0 -0.498338 6.482906 3.651043 47 1 0 -2.273699 6.494708 3.601350 48 1 0 -1.346468 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414212 3.858138 5.491417 2.827819 0.000000 6 N 5.917869 5.159321 6.045406 3.047660 1.349146 7 N 7.604112 5.268642 5.338149 4.416481 2.190414 8 N 2.553794 5.229301 7.394495 2.727036 4.351484 9 N 9.344855 12.619549 13.023641 8.918791 10.073969 10 C 7.198371 5.800435 5.913233 3.990467 2.080810 11 C 6.559030 3.966097 5.036994 3.753263 1.344743 12 C 4.052477 3.005789 5.794375 2.422952 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648879 2.946808 5.025138 16 C 1.735294 4.200164 7.172786 2.922469 4.250479 17 C 1.714943 6.302277 9.520392 4.940309 5.874669 18 C 2.541743 6.310382 8.754560 4.026057 5.293262 19 C 8.184123 11.505262 12.134596 7.885956 9.077218 20 C 3.979970 7.583788 9.424358 4.683586 5.987950 21 C 4.700469 8.667734 10.763042 5.996175 6.959763 22 C 6.075080 9.888225 11.539887 6.874589 7.862204 23 C 6.759611 10.151812 11.112333 6.676527 7.915695 24 C 6.290315 9.249864 9.821349 5.529435 7.076560 25 C 4.973016 7.936097 8.907125 4.400255 6.065385 26 C 5.254806 2.375982 3.627868 2.357661 2.958246 27 C 6.423555 3.626439 2.351181 2.647256 3.572708 28 C 7.602491 4.082157 1.346369 4.033695 4.571843 29 C 7.848439 3.620342 2.355929 4.946534 5.045932 30 C 6.926563 2.346919 3.614125 4.796943 4.628603 31 C 5.593918 1.355657 4.073110 3.684525 3.622366 32 H 7.993131 6.874641 6.524496 4.708022 3.122810 33 H 6.729306 3.345992 4.853462 4.245947 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236512 35 H 2.858950 2.265105 6.244395 3.361204 4.105494 36 H 2.451055 7.214420 10.600125 6.001665 6.793055 37 H 4.426902 8.677671 11.295155 6.499886 7.202860 38 H 6.776670 10.749592 12.580451 7.893378 8.701782 39 H 7.115666 9.692837 9.658202 5.725022 7.416813 40 H 4.911203 7.321487 7.915026 3.567308 5.592896 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887260 4.508549 2.599744 5.991394 6.008615 43 H 7.368477 2.559788 4.514127 5.766984 5.365399 44 H 4.108795 2.313044 6.128050 3.364909 2.072402 45 H 3.472711 3.844654 6.735640 2.717752 2.046474 46 H 4.221844 4.646619 5.538229 2.604046 5.144139 47 H 3.518540 4.379329 6.626875 3.933249 5.938434 48 H 4.646057 3.475218 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389504 0.000000 9 N 9.081467 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847125 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019226 5.691014 15 C 5.704419 6.833287 3.156346 10.327317 6.707202 16 C 4.710348 6.397641 1.304286 8.879957 5.967908 17 C 5.995934 8.001185 2.305011 7.760186 7.316401 18 C 5.206641 7.320436 1.376170 6.856125 6.510829 19 C 8.151978 10.289237 6.471223 1.163349 9.004541 20 C 5.574083 7.803849 2.454857 5.389471 6.796508 21 C 6.461078 8.718084 3.724411 4.831535 7.647003 22 C 7.173935 9.428380 4.867731 3.509040 8.249341 23 C 7.105567 9.309145 5.075067 2.592283 8.079743 24 C 6.307076 8.456157 4.238822 3.509309 7.275567 25 C 5.490950 7.664788 2.858260 4.832211 6.593711 26 C 3.957333 4.230384 4.394374 11.253223 4.541369 27 C 4.286117 4.257664 5.157089 11.402460 4.592509 28 C 5.350269 4.781241 6.512011 12.711428 5.402557 29 C 6.050914 5.254174 7.185997 13.809728 6.094672 30 C 5.823054 5.227673 6.663083 13.695348 6.055426 31 C 4.846156 4.735517 5.331358 12.482890 5.329171 32 H 2.100622 2.150663 6.334480 9.547287 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146732 34 H 3.242906 4.991467 1.871942 8.084207 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892864 3.349004 7.722094 8.169672 37 H 6.823218 9.041328 4.066003 5.637482 8.038982 38 H 7.994288 10.234710 5.828124 3.490078 9.040867 39 H 6.579684 8.605875 4.881069 3.490957 7.420432 40 H 5.109473 7.161651 2.511444 5.648274 6.179713 41 H 4.072346 4.328925 4.902361 10.586841 4.387610 42 H 6.988071 5.959723 8.262315 14.807607 6.902122 43 H 6.628164 5.917607 7.425747 14.614083 6.839521 44 H 3.262654 3.967573 4.052663 10.891574 4.125047 45 H 2.527284 4.201077 2.745478 9.134498 3.762565 46 H 5.591100 6.853010 2.959151 9.580235 6.575724 47 H 6.617683 7.836870 3.472865 10.541554 7.684961 48 H 6.028997 6.810042 4.157533 11.270977 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481029 17 C 7.162693 4.732635 4.781313 3.914690 4.691844 18 C 6.619400 4.331688 4.226575 3.661960 4.345279 19 C 10.280564 8.883287 8.850662 8.888981 9.228020 20 C 7.320891 5.299321 5.225562 4.916104 5.463686 21 C 8.295182 6.323297 6.462119 6.129655 6.763747 22 C 9.166428 7.399312 7.522811 7.323884 7.871964 23 C 9.169141 7.597753 7.555084 7.514611 7.902888 24 C 8.297705 6.772562 6.532890 6.569572 6.831100 25 C 7.331448 5.582431 5.284253 5.209781 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001396 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697689 29 C 4.494185 5.048799 4.347016 5.135727 5.138180 30 C 4.200653 4.366723 3.844402 4.425718 4.666266 31 C 3.552005 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526454 4.801395 5.821316 34 H 4.364501 2.663455 1.921354 2.472200 3.049020 35 H 4.863114 2.745082 2.170145 1.093045 2.158209 36 H 8.081060 5.685935 5.840136 4.953269 5.697659 37 H 8.534704 6.468550 6.753675 6.299222 7.052490 38 H 9.997864 8.253981 8.482731 8.257850 8.857755 39 H 8.554383 7.242192 6.880387 7.045086 7.164571 40 H 6.797947 5.117161 4.578731 4.582196 4.736005 41 H 3.863581 3.802574 2.722950 3.875163 3.838180 42 H 5.318195 6.093944 5.431337 6.189488 6.109517 43 H 4.864079 5.049452 4.694523 5.099556 5.379662 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451249 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715613 10.202076 6.705111 27 C 4.868780 7.214311 6.515926 10.419085 7.308475 28 C 6.129098 8.515566 7.875228 11.751143 8.693059 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406433 7.713092 32 H 6.758560 7.926614 7.031001 8.800450 7.105327 33 H 5.676884 7.564095 7.156317 11.192949 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746883 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673439 3.409762 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646877 6.839745 42 H 7.644923 10.048575 9.603941 13.824431 10.567569 43 H 6.510081 8.765703 8.639048 13.542102 9.826072 44 H 3.359337 5.080123 4.953222 9.799772 6.063435 45 H 2.559072 3.872511 3.486174 8.044690 4.415598 46 H 2.756284 4.797769 4.168815 8.517947 5.050223 47 H 2.702937 4.532671 4.420990 9.432993 5.596839 48 H 3.435155 5.726843 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967998 8.999668 8.949209 7.849421 6.649557 27 C 8.626993 9.520599 9.268619 8.057418 6.989160 28 C 10.013291 10.904903 10.627497 9.395509 8.354346 29 C 10.780210 11.772959 11.622261 10.444056 9.319502 30 C 10.267465 11.363574 11.376869 10.291340 9.073665 31 C 8.911897 10.034655 10.110765 9.076598 7.823984 32 H 7.864971 8.296961 8.020492 7.270353 6.782654 33 H 9.012686 9.970503 10.030218 9.139639 8.090985 34 H 5.029862 5.920572 5.767983 4.661201 3.470825 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278859 5.290423 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951590 8.567896 7.305634 6.341100 42 H 11.858777 12.839065 12.658864 11.460849 10.359849 43 H 11.003307 12.152295 12.248398 11.207922 9.956677 44 H 7.009014 8.164340 8.485002 7.726770 6.498033 45 H 5.334360 6.431898 6.740052 6.042478 4.861824 46 H 6.414722 7.393657 7.255679 6.089234 4.861910 47 H 6.811117 7.960439 8.092358 7.110092 5.798272 48 H 7.818085 8.910454 8.888922 7.764453 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507447 5.412415 6.187823 6.973162 7.047656 33 H 3.029300 3.508521 3.875985 3.858785 3.417018 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271818 8.289980 9.586968 10.019022 9.199555 37 H 8.272377 9.073418 10.446801 11.099640 10.461936 38 H 9.975288 10.539644 11.924937 12.764271 12.310590 39 H 8.075290 8.096889 9.379054 10.520084 10.510197 40 H 5.840314 6.067426 7.410459 8.422170 8.265159 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465112 5.683956 6.108612 5.413789 46 H 3.330036 3.685496 4.786095 5.491254 5.257746 47 H 4.009213 4.748959 5.679621 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363941 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985346 4.936068 0.000000 35 H 2.822181 7.099968 4.713913 3.478380 0.000000 36 H 7.829336 8.731690 8.488298 5.171524 5.219350 37 H 9.082481 8.325367 9.186836 5.558748 6.815434 38 H 10.966881 9.045855 10.806731 6.942835 8.936766 39 H 9.374313 7.323463 9.420882 4.961542 8.060674 40 H 7.073785 6.435383 7.515590 2.703065 5.604241 41 H 3.371247 5.057730 4.093717 3.176216 4.531418 42 H 3.392061 7.730293 4.620840 6.934219 6.071494 43 H 2.137771 7.852115 3.940481 6.552809 4.572807 44 H 2.797304 5.163312 2.684347 3.641834 2.564982 45 H 4.096395 4.613530 3.793067 2.552806 3.055599 46 H 4.260118 7.310131 6.158543 2.615641 3.063795 47 H 4.433352 8.529830 6.745891 3.862468 2.517341 48 H 3.079644 7.765030 5.621507 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732048 9.991649 7.243289 5.377499 42 H 11.087155 12.184163 13.834860 11.494645 9.442893 43 H 9.714904 11.114574 13.068606 11.478553 9.188255 44 H 5.966038 7.011620 8.965308 8.253384 6.074666 45 H 4.771274 5.428297 7.243958 6.627359 4.575168 46 H 5.814005 6.860873 8.424753 6.308692 3.967780 47 H 5.432693 7.011851 8.900486 7.515384 5.117033 48 H 6.732079 8.111645 9.907444 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539678 7.164238 6.067642 1.773169 0.000000 46 H 3.523843 6.455170 6.092778 4.758809 4.400523 47 H 4.916981 6.925729 6.014430 4.911441 4.844896 48 H 3.563076 5.188436 4.586211 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676655862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132593070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 368. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000235 -0.000003013 -0.000001892 2 9 -0.000000417 -0.000001627 -0.000000981 3 9 0.000002188 0.000002624 0.000001240 4 8 0.000000589 0.000000796 0.000000310 5 7 -0.000002018 0.000000858 0.000000715 6 7 -0.000002159 0.000001323 0.000001272 7 7 -0.000002895 0.000002152 0.000001708 8 7 0.000000356 -0.000000893 -0.000000623 9 7 0.000000075 0.000001994 0.000001184 10 6 -0.000002737 0.000002287 0.000002138 11 6 -0.000002456 0.000001138 0.000001245 12 6 -0.000001460 -0.000000457 -0.000000005 13 6 0.000000225 -0.000000124 -0.000000198 14 6 0.000000720 -0.000001323 -0.000000938 15 6 0.000002314 -0.000001081 -0.000001077 16 6 0.000000381 -0.000001669 -0.000001129 17 6 -0.000000414 -0.000002533 -0.000001597 18 6 0.000000118 -0.000001415 -0.000000874 19 6 0.000000338 0.000001270 0.000001067 20 6 0.000000042 -0.000000688 -0.000000345 21 6 -0.000000750 -0.000000999 -0.000000722 22 6 -0.000000723 -0.000000360 -0.000000099 23 6 -0.000000017 0.000000740 0.000000425 24 6 0.000000791 0.000001104 0.000000386 25 6 0.000000686 0.000000419 0.000000105 26 6 0.000000489 0.000000230 -0.000000011 27 6 0.000001160 0.000001272 0.000000613 28 6 0.000001427 0.000001542 0.000000895 29 6 0.000001122 0.000000899 0.000000275 30 6 0.000000437 -0.000000225 -0.000000164 31 6 0.000000111 -0.000000543 -0.000000265 32 1 -0.000002957 0.000003065 0.000002479 33 1 -0.000002250 0.000000678 0.000000916 34 1 0.000000598 0.000000405 0.000000247 35 1 0.000000341 -0.000001984 -0.000001330 36 1 -0.000000666 -0.000003155 -0.000001850 37 1 -0.000001278 -0.000001879 -0.000000974 38 1 -0.000001218 -0.000000683 -0.000000171 39 1 0.000001398 0.000001901 0.000000993 40 1 0.000001319 0.000000704 0.000000225 41 1 0.000001441 0.000001855 0.000000900 42 1 0.000001369 0.000001155 0.000000467 43 1 0.000000145 -0.000000808 -0.000000554 44 1 -0.000001840 -0.000001027 -0.000000358 45 1 -0.000001705 -0.000000583 -0.000000070 46 1 0.000002698 -0.000000429 -0.000000772 47 1 0.000002720 -0.000001950 -0.000001731 48 1 0.000002598 -0.000000963 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000040 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.55D-11 DEPred=-5.77D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.22574794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.900088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706261 2 9 0 -2.014385 10.796718 2.824220 3 9 0 2.463637 9.476474 0.054194 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083066 11.159942 5.095571 6 7 0 2.108609 10.875453 5.924741 7 7 0 2.701056 12.489803 4.454095 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815002 4.264355 11.912643 10 6 0 3.051118 11.699779 5.501916 11 6 0 1.454270 12.114827 4.224517 12 6 0 -0.144478 10.404086 5.144577 13 6 0 -0.084109 9.167653 4.204792 14 6 0 -1.387659 8.321989 4.372564 15 6 0 -1.376610 7.099726 3.447346 16 6 0 -1.519676 7.874208 5.800050 17 6 0 -2.201420 7.296698 8.061922 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736564 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089853 6.417350 10.052413 22 6 0 0.857277 5.852920 10.892012 23 6 0 2.034551 5.316111 10.349397 24 6 0 2.251883 5.351124 8.964620 25 6 0 1.295175 5.914862 8.134209 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203589 9.323564 2.033322 28 6 0 1.350485 9.800574 0.738710 29 6 0 0.394067 10.599762 0.128401 30 6 0 -0.749451 10.926332 0.851615 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024329 11.735882 5.972616 33 1 0 0.793110 12.501568 3.462197 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242517 8.956701 4.125367 36 1 0 -2.739550 7.104381 8.979591 37 1 0 -0.985685 6.851904 10.484633 38 1 0 0.697493 5.832487 11.965096 39 1 0 3.163865 4.934755 8.549109 40 1 0 1.454597 5.937117 7.061525 41 1 0 1.972569 8.706202 2.480962 42 1 0 0.543262 10.955758 -0.885248 43 1 0 -1.529947 11.547878 0.425556 44 1 0 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6.302273 9.520394 4.940308 5.874670 18 C 2.541743 6.310379 8.754562 4.026057 5.293267 19 C 8.184123 11.505261 12.134596 7.885956 9.077229 20 C 3.979970 7.583785 9.424359 4.683585 5.987957 21 C 4.700469 8.667726 10.763036 5.996167 6.959756 22 C 6.075080 9.888218 11.539880 6.874583 7.862200 23 C 6.759610 10.151810 11.112333 6.676527 7.915705 24 C 6.290314 9.249867 9.821356 5.529441 7.076584 25 C 4.973015 7.936101 8.907134 4.400263 6.065409 26 C 5.254805 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572700 28 C 7.602492 4.082157 1.346370 4.033694 4.571831 29 C 7.848440 3.620342 2.355929 4.946533 5.045919 30 C 6.926562 2.346919 3.614125 4.796943 4.628591 31 C 5.593915 1.355657 4.073110 3.684525 3.622357 32 H 7.993142 6.874627 6.524447 4.708022 3.122810 33 H 6.729290 3.345976 4.853488 4.245970 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236521 35 H 2.858949 2.265103 6.244397 3.361204 4.105492 36 H 2.451056 7.214416 10.600127 6.001664 6.793054 37 H 4.426902 8.677656 11.295143 6.499874 7.202841 38 H 6.776671 10.749581 12.580441 7.893369 8.701771 39 H 7.115665 9.692845 9.658215 5.725034 7.416847 40 H 4.911201 7.321496 7.915042 3.567326 5.592934 41 H 6.561678 4.514852 2.593004 2.248524 3.694353 42 H 8.887260 4.508548 2.599745 5.991393 6.008600 43 H 7.368475 2.559787 4.514127 5.766984 5.365387 44 H 4.108781 2.313045 6.128050 3.364909 2.072402 45 H 3.472711 3.844659 6.735634 2.717751 2.046475 46 H 4.221847 4.646618 5.538237 2.604044 5.144142 47 H 3.518547 4.379327 6.626883 3.933248 5.938435 48 H 4.646060 3.475216 4.927557 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389518 0.000000 9 N 9.081485 11.159248 7.616898 0.000000 10 C 1.321597 1.358164 5.708846 9.847156 0.000000 11 C 2.203400 1.322040 5.621473 11.238784 2.086609 12 C 2.430482 3.595002 3.343613 9.958941 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233656 14 C 4.599274 5.839085 2.466981 10.019225 5.691014 15 C 5.704415 6.833289 3.156345 10.327315 6.707200 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995947 8.001189 2.305011 7.760186 7.316414 18 C 5.206655 7.320448 1.376170 6.856125 6.510846 19 C 8.151996 10.289267 6.471223 1.163349 9.004572 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461083 8.718086 3.724408 4.831536 7.647011 22 C 7.173942 9.428388 4.867729 3.509041 8.249353 23 C 7.105586 9.309172 5.075066 2.592284 8.079771 24 C 6.307106 8.456200 4.238823 3.509310 7.275611 25 C 5.490982 7.664828 2.858261 4.832212 6.593753 26 C 3.957315 4.230376 4.394375 11.253222 4.541353 27 C 4.286090 4.257655 5.157090 11.402459 4.592484 28 C 5.350237 4.781222 6.512012 12.711426 5.402525 29 C 6.050886 5.254149 7.185998 13.809727 6.094639 30 C 5.823032 5.227648 6.663083 13.695346 6.055398 31 C 4.846140 4.735500 5.331357 12.482889 5.329151 32 H 2.100622 2.150663 6.334499 9.547327 1.081666 33 H 3.230931 2.150410 6.103762 12.181690 3.146732 34 H 3.242909 4.991484 1.871944 8.084205 4.357461 35 H 5.084451 6.085210 3.317764 10.924894 6.118981 36 H 6.859864 8.892867 3.349003 7.722092 8.169684 37 H 6.823211 9.041314 4.065999 5.637484 8.038977 38 H 7.994287 10.234708 5.828122 3.490079 9.040871 39 H 6.579724 8.605933 4.881071 3.490956 7.420489 40 H 5.109517 7.161706 2.511447 5.648274 6.179768 41 H 4.072318 4.328925 4.902363 10.586840 4.387589 42 H 6.988041 5.959694 8.262317 14.807606 6.902085 43 H 6.628144 5.917579 7.425747 14.614081 6.839494 44 H 3.262657 3.967569 4.052658 10.891570 4.125048 45 H 2.527291 4.201078 2.745480 9.134492 3.762569 46 H 5.591096 6.853018 2.959149 9.580232 6.575724 47 H 6.617682 7.836872 3.472864 10.541553 7.684961 48 H 6.028987 6.810039 4.157531 11.270975 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481029 17 C 7.162689 4.732629 4.781311 3.914690 4.691847 18 C 6.619405 4.331684 4.226574 3.661960 4.345279 19 C 10.280583 8.883286 8.850661 8.888980 9.228018 20 C 7.320901 5.299318 5.225561 4.916104 5.463686 21 C 8.295176 6.323283 6.462111 6.129652 6.763748 22 C 9.166426 7.399300 7.522804 7.323882 7.871965 23 C 9.169157 7.597751 7.555083 7.514610 7.902887 24 C 8.297737 6.772569 6.532895 6.569572 6.831097 25 C 7.331479 5.582440 5.284259 5.209783 5.523497 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558753 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494175 5.048796 4.347016 5.135730 5.138186 30 C 4.200639 4.366721 3.844402 4.425719 4.666268 31 C 3.551995 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801396 5.821324 34 H 4.364518 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081054 5.685929 5.840134 4.953269 5.697662 37 H 8.534682 6.468526 6.753662 6.299216 7.052493 38 H 9.997853 8.253963 8.482721 8.257846 8.857757 39 H 8.554429 7.242207 6.880397 7.045088 7.164566 40 H 6.797993 5.117181 4.578744 4.582198 4.735998 41 H 3.863592 3.802571 2.722949 3.875166 3.838185 42 H 5.318183 6.093941 5.431337 6.189490 6.109523 43 H 4.864061 5.049450 4.694523 5.099557 5.379664 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202076 6.705110 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201889 7.933823 12.641657 9.044854 31 C 4.514004 6.830158 6.574579 11.406431 7.713090 32 H 6.758572 7.926633 7.031023 8.800490 7.105357 33 H 5.676883 7.564084 7.156317 11.192964 8.008634 34 H 2.412664 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646877 6.839746 42 H 7.644925 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765700 8.639046 13.542101 9.826071 44 H 3.359329 5.080110 4.953213 9.799767 6.063427 45 H 2.559075 3.872508 3.486172 8.044685 4.415594 46 H 2.756284 4.797772 4.168815 8.517945 5.050223 47 H 2.702938 4.532676 4.420992 9.432993 5.596840 48 H 3.435155 5.726845 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949208 7.849426 6.649564 27 C 8.626986 9.520593 9.268618 8.057424 6.989167 28 C 10.013284 10.904897 10.627496 9.395516 8.354354 29 C 10.780202 11.772952 11.622260 10.444062 9.319509 30 C 10.267457 11.363567 11.376867 10.291345 9.073671 31 C 8.911889 10.034648 10.110764 9.076602 7.823989 32 H 7.864987 8.296982 8.020530 7.270405 6.782702 33 H 9.012674 9.970496 10.030230 9.139668 8.091012 34 H 5.029856 5.920567 5.767982 4.661205 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174308 8.951584 8.567896 7.305641 6.341108 42 H 11.858770 12.839058 12.658864 11.460855 10.359856 43 H 11.003298 12.152288 12.248396 11.207926 9.956682 44 H 7.008995 8.164324 8.484996 7.726774 6.498038 45 H 5.334344 6.431883 6.740047 6.042483 4.861831 46 H 6.414724 7.393658 7.255677 6.089229 4.861905 47 H 6.811123 7.960444 8.092357 7.110086 5.798266 48 H 7.818086 8.910454 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507427 5.412383 6.187781 6.973121 7.047623 33 H 3.029314 3.508545 3.876006 3.858794 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271817 8.289980 9.586968 10.019022 9.199553 37 H 8.272363 9.073405 10.446788 11.099626 10.461922 38 H 9.975278 10.539634 11.924926 12.764260 12.310579 39 H 8.075300 8.096901 9.379067 10.520096 10.510207 40 H 5.840328 6.067441 7.410474 8.422184 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465109 5.683952 6.108610 5.413789 46 H 3.330038 3.685502 4.786101 5.491259 5.257749 47 H 4.009214 4.748964 5.679626 6.002485 5.433570 48 H 2.665094 3.207624 3.966953 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985356 4.936088 0.000000 35 H 2.822180 7.099967 4.713906 3.478382 0.000000 36 H 7.829334 8.731710 8.488283 5.171524 5.219350 37 H 9.082467 8.325370 9.186808 5.558738 6.815428 38 H 10.966870 9.045868 10.806715 6.942827 8.936762 39 H 9.374322 7.323527 9.420925 4.961551 8.060677 40 H 7.073796 6.435442 7.515633 2.703081 5.604244 41 H 3.371247 5.057700 4.093746 3.176215 4.531420 42 H 3.392062 7.730247 4.620847 6.934220 6.071496 43 H 2.137771 7.852083 3.940470 6.552809 4.572806 44 H 2.797306 5.163314 2.684336 3.641834 2.564977 45 H 4.096396 4.613535 3.793063 2.552806 3.055605 46 H 4.260119 7.310129 6.158558 2.615639 3.063795 47 H 4.433353 8.529829 6.745894 3.862468 2.517341 48 H 3.079645 7.765019 5.621515 3.717312 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732036 9.991639 7.243302 5.377516 42 H 11.087155 12.184150 13.834849 11.494657 9.442907 43 H 9.714902 11.114560 13.068595 11.478563 9.188265 44 H 5.966025 7.011591 8.965286 8.253396 6.074680 45 H 4.771270 5.428271 7.243938 6.627371 4.575186 46 H 5.814009 6.860876 8.424756 6.308685 3.967770 47 H 5.432700 7.011861 8.900494 7.515374 5.117020 48 H 6.732083 8.111646 9.907445 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509779 0.000000 45 H 4.539673 7.164236 6.067643 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758805 4.400523 47 H 4.916986 6.925735 6.014432 4.911437 4.844900 48 H 3.563080 5.188442 4.586214 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678182171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134119083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000003009 -0.000001892 2 9 -0.000000571 -0.000001565 -0.000000871 3 9 0.000002045 0.000002641 0.000001345 4 8 0.000000635 0.000000695 0.000000457 5 7 -0.000001988 0.000000484 0.000000950 6 7 -0.000002433 0.000001582 0.000001269 7 7 -0.000002710 0.000002268 0.000002002 8 7 0.000000459 -0.000000874 -0.000000657 9 7 0.000000121 0.000001974 0.000001228 10 6 -0.000002699 0.000002244 0.000001831 11 6 -0.000002348 0.000001075 0.000001109 12 6 -0.000001385 -0.000000239 0.000000076 13 6 0.000000061 -0.000000199 -0.000000071 14 6 0.000000773 -0.000001272 -0.000000983 15 6 0.000002291 -0.000001206 -0.000001203 16 6 0.000000438 -0.000001601 -0.000001050 17 6 -0.000000335 -0.000002574 -0.000001481 18 6 -0.000000022 -0.000001353 -0.000000992 19 6 0.000000103 0.000001386 0.000000882 20 6 0.000000013 -0.000000683 -0.000000496 21 6 -0.000000666 -0.000001106 -0.000000430 22 6 -0.000000744 -0.000000356 -0.000000103 23 6 0.000000105 0.000000695 0.000000359 24 6 0.000000817 0.000001091 0.000000574 25 6 0.000000806 0.000000416 0.000000122 26 6 0.000000506 0.000000148 0.000000045 27 6 0.000001156 0.000001259 0.000000595 28 6 0.000001546 0.000001603 0.000000609 29 6 0.000001097 0.000000846 0.000000409 30 6 0.000000446 -0.000000207 -0.000000250 31 6 0.000000229 -0.000000539 -0.000000451 32 1 -0.000003025 0.000003053 0.000002489 33 1 -0.000002332 0.000000710 0.000000791 34 1 0.000000523 0.000000512 0.000000116 35 1 0.000000365 -0.000001983 -0.000001325 36 1 -0.000000734 -0.000003139 -0.000001899 37 1 -0.000001303 -0.000001902 -0.000000962 38 1 -0.000001234 -0.000000697 -0.000000225 39 1 0.000001379 0.000001941 0.000000979 40 1 0.000001341 0.000000704 0.000000214 41 1 0.000001472 0.000001836 0.000000919 42 1 0.000001370 0.000001139 0.000000491 43 1 0.000000171 -0.000000818 -0.000000543 44 1 -0.000001827 -0.000001015 -0.000000290 45 1 -0.000001716 -0.000000670 -0.000000135 46 1 0.000002710 -0.000000429 -0.000000756 47 1 0.000002732 -0.000001910 -0.000001711 48 1 0.000002595 -0.000000958 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000034 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.00D-11 DEPred=-6.90D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.83426414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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D102 0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.377161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014387 10.796724 2.824220 3 9 0 2.463624 9.476461 0.054184 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083071 11.159938 5.095576 6 7 0 2.108599 10.875452 5.924765 7 7 0 2.701079 12.489782 4.454110 8 7 0 -0.529424 7.361506 6.476581 9 7 0 3.815008 4.264365 11.912643 10 6 0 3.051121 11.699767 5.501945 11 6 0 1.454295 12.114810 4.224516 12 6 0 -0.144479 10.404091 5.144574 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376615 7.099730 3.447346 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201420 7.296695 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016116 4.736573 11.211094 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089860 6.417335 10.052410 22 6 0 0.857271 5.852908 10.892009 23 6 0 2.034555 5.316118 10.349396 24 6 0 2.251895 5.351149 8.964620 25 6 0 1.295186 5.914884 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203582 9.323560 2.033316 28 6 0 1.350475 9.800566 0.738702 29 6 0 0.394058 10.599756 0.128395 30 6 0 -0.749457 10.926330 0.851611 31 6 0 -0.894099 10.448238 2.145014 32 1 0 4.024324 11.735869 5.972659 33 1 0 0.793148 12.501547 3.462181 34 1 0 0.850100 7.942046 5.352279 35 1 0 -2.242519 8.956706 4.125368 36 1 0 -2.739552 7.104375 8.979587 37 1 0 -0.985700 6.851873 10.484630 38 1 0 0.697481 5.832461 11.965092 39 1 0 3.163885 4.934795 8.549111 40 1 0 1.454615 5.937153 7.061527 41 1 0 1.972562 8.706197 2.480955 42 1 0 0.543251 10.955749 -0.885256 43 1 0 -1.529953 11.547877 0.425552 44 1 0 -0.974891 11.057117 4.874051 45 1 0 -0.276506 10.078923 6.177709 46 1 0 -0.498338 6.482906 3.651042 47 1 0 -2.273700 6.494708 3.601349 48 1 0 -1.346469 7.412727 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414212 3.858138 5.491417 2.827819 0.000000 6 N 5.917868 5.159321 6.045407 3.047660 1.349146 7 N 7.604112 5.268644 5.338149 4.416480 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351482 9 N 9.344855 12.619548 13.023641 8.918791 10.073967 10 C 7.198370 5.800436 5.913234 3.990467 2.080810 11 C 6.559030 3.966098 5.036994 3.753263 1.344743 12 C 4.052478 3.005788 5.794374 2.422952 1.442423 13 C 4.016682 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985707 5.900305 2.441653 3.831605 15 C 3.744801 3.802999 5.648879 2.946808 5.025138 16 C 1.735294 4.200164 7.172786 2.922469 4.250479 17 C 1.714943 6.302277 9.520392 4.940309 5.874669 18 C 2.541743 6.310381 8.754560 4.026057 5.293260 19 C 8.184123 11.505262 12.134597 7.885956 9.077215 20 C 3.979970 7.583787 9.424358 4.683585 5.987948 21 C 4.700469 8.667733 10.763042 5.996174 6.959760 22 C 6.075080 9.888224 11.539886 6.874588 7.862201 23 C 6.759611 10.151811 11.112334 6.676527 7.915692 24 C 6.290315 9.249863 9.821350 5.529435 7.076559 25 C 4.973016 7.936096 8.907126 4.400255 6.065384 26 C 5.254806 2.375982 3.627868 2.357661 2.958246 27 C 6.423556 3.626439 2.351181 2.647256 3.572708 28 C 7.602491 4.082157 1.346369 4.033695 4.571843 29 C 7.848439 3.620342 2.355929 4.946534 5.045932 30 C 6.926563 2.346919 3.614125 4.796943 4.628604 31 C 5.593917 1.355657 4.073110 3.684525 3.622366 32 H 7.993130 6.874642 6.524497 4.708021 3.122810 33 H 6.729306 3.345993 4.853461 4.245946 2.133530 34 H 4.077172 4.769230 5.746973 0.978843 3.236511 35 H 2.858950 2.265104 6.244395 3.361204 4.105494 36 H 2.451056 7.214420 10.600126 6.001665 6.793054 37 H 4.426902 8.677669 11.295154 6.499884 7.202856 38 H 6.776670 10.749590 12.580451 7.893377 8.701778 39 H 7.115667 9.692838 9.658204 5.725023 7.416812 40 H 4.911203 7.321487 7.915028 3.567309 5.592897 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887259 4.508549 2.599744 5.991394 6.008615 43 H 7.368477 2.559788 4.514127 5.766984 5.365400 44 H 4.108796 2.313043 6.128049 3.364909 2.072402 45 H 3.472710 3.844653 6.735640 2.717753 2.046474 46 H 4.221844 4.646619 5.538230 2.604046 5.144139 47 H 3.518540 4.379329 6.626875 3.933249 5.938434 48 H 4.646057 3.475218 4.927549 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389503 0.000000 9 N 9.081463 11.159212 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847120 0.000000 11 C 2.203400 1.322040 5.621462 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599273 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833288 3.156347 10.327318 6.707202 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995932 8.001184 2.305011 7.760187 7.316400 18 C 5.206638 7.320434 1.376170 6.856126 6.510826 19 C 8.151975 10.289233 6.471224 1.163349 9.004536 20 C 5.574080 7.803846 2.454857 5.389471 6.796504 21 C 6.461074 8.718080 3.724410 4.831536 7.646998 22 C 7.173931 9.428376 4.867731 3.509040 8.249335 23 C 7.105564 9.309141 5.075067 2.592284 8.079738 24 C 6.307073 8.456154 4.238822 3.509310 7.275564 25 C 5.490948 7.664786 2.858260 4.832212 6.593708 26 C 3.957333 4.230385 4.394374 11.253223 4.541370 27 C 4.286117 4.257664 5.157089 11.402460 4.592509 28 C 5.350269 4.781241 6.512011 12.711428 5.402558 29 C 6.050915 5.254175 7.185997 13.809728 6.094674 30 C 5.823055 5.227675 6.663083 13.695347 6.055427 31 C 4.846156 4.735519 5.331357 12.482890 5.329172 32 H 2.100622 2.150663 6.334478 9.547281 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146732 34 H 3.242904 4.991466 1.871942 8.084206 4.357448 35 H 5.084451 6.085216 3.317764 10.924895 6.118983 36 H 6.859849 8.892863 3.349004 7.722094 8.169670 37 H 6.823213 9.041323 4.066002 5.637483 8.038976 38 H 7.994283 10.234704 5.828124 3.490079 9.040861 39 H 6.579683 8.605873 4.881070 3.490957 7.420430 40 H 5.109473 7.161650 2.511445 5.648274 6.179712 41 H 4.072346 4.328925 4.902362 10.586842 4.387611 42 H 6.988072 5.959724 8.262315 14.807607 6.902124 43 H 6.628164 5.917609 7.425747 14.614083 6.839523 44 H 3.262654 3.967573 4.052664 10.891574 4.125047 45 H 2.527284 4.201077 2.745478 9.134497 3.762565 46 H 5.591100 6.853010 2.959151 9.580236 6.575723 47 H 6.617683 7.836871 3.472866 10.541556 7.684960 48 H 6.028997 6.810042 4.157533 11.270979 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481029 17 C 7.162692 4.732634 4.781313 3.914690 4.691844 18 C 6.619399 4.331687 4.226575 3.661960 4.345279 19 C 10.280561 8.883286 8.850662 8.888981 9.228021 20 C 7.320889 5.299320 5.225562 4.916104 5.463687 21 C 8.295179 6.323295 6.462118 6.129655 6.763748 22 C 9.166424 7.399310 7.522810 7.323884 7.871965 23 C 9.169137 7.597752 7.555084 7.514611 7.902889 24 C 8.297703 6.772561 6.532890 6.569572 6.831101 25 C 7.331446 5.582431 5.284253 5.209782 5.523502 26 C 3.187094 2.502824 1.520208 2.534755 3.001396 27 C 3.557428 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697689 29 C 4.494186 5.048798 4.347016 5.135727 5.138181 30 C 4.200654 4.366722 3.844402 4.425718 4.666266 31 C 3.552006 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526454 4.801395 5.821316 34 H 4.364500 2.663455 1.921355 2.472200 3.049020 35 H 4.863114 2.745082 2.170145 1.093045 2.158209 36 H 8.081059 5.685935 5.840136 4.953269 5.697659 37 H 8.534700 6.468547 6.753674 6.299221 7.052491 38 H 9.997860 8.253979 8.482730 8.257849 8.857756 39 H 8.554382 7.242192 6.880388 7.045086 7.164572 40 H 6.797947 5.117162 4.578732 4.582196 4.736006 41 H 3.863580 3.802574 2.722950 3.875164 3.838181 42 H 5.318195 6.093944 5.431337 6.189488 6.109517 43 H 4.864080 5.049451 4.694523 5.099556 5.379662 44 H 2.727921 1.090509 2.193504 2.811187 4.225847 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693059 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201891 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406432 7.713092 32 H 6.758559 7.926612 7.030998 8.800444 7.105324 33 H 5.676884 7.564095 7.156316 11.192947 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646877 6.839745 42 H 7.644923 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765703 8.639048 13.542102 9.826072 44 H 3.359337 5.080124 4.953222 9.799771 6.063435 45 H 2.559072 3.872511 3.486174 8.044689 4.415598 46 H 2.756284 4.797769 4.168815 8.517949 5.050224 47 H 2.702938 4.532671 4.420990 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999667 8.949209 7.849421 6.649558 27 C 8.626993 9.520599 9.268619 8.057418 6.989160 28 C 10.013290 10.904903 10.627497 9.395510 8.354347 29 C 10.780209 11.772958 11.622261 10.444057 9.319503 30 C 10.267464 11.363573 11.376868 10.291340 9.073665 31 C 8.911896 10.034654 10.110765 9.076598 7.823984 32 H 7.864965 8.296955 8.020487 7.270349 6.782651 33 H 9.012683 9.970500 10.030215 9.139637 8.090984 34 H 5.029861 5.920571 5.767982 4.661201 3.470825 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567896 7.305634 6.341100 42 H 11.858776 12.839065 12.658864 11.460850 10.359850 43 H 11.003306 12.152294 12.248397 11.207922 9.956678 44 H 7.009013 8.164339 8.485001 7.726770 6.498034 45 H 5.334358 6.431896 6.740052 6.042478 4.861824 46 H 6.414723 7.393658 7.255680 6.089235 4.861910 47 H 6.811119 7.960441 8.092359 7.110093 5.798273 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412416 6.187825 6.973164 7.047658 33 H 3.029300 3.508520 3.875984 3.858785 3.417019 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271818 8.289980 9.586968 10.019022 9.199555 37 H 8.272375 9.073417 10.446799 11.099638 10.461934 38 H 9.975287 10.539643 11.924936 12.764269 12.310589 39 H 8.075290 8.096890 9.379056 10.520085 10.510198 40 H 5.840315 6.067427 7.410460 8.422171 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030875 45 H 3.453172 4.465112 5.683956 6.108611 5.413788 46 H 3.330036 3.685497 4.786095 5.491254 5.257746 47 H 4.009213 4.748960 5.679621 6.002480 5.433567 48 H 2.665093 3.207620 3.966947 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363942 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985345 4.936067 0.000000 35 H 2.822181 7.099968 4.713914 3.478381 0.000000 36 H 7.829336 8.731688 8.488298 5.171524 5.219350 37 H 9.082479 8.325361 9.186833 5.558747 6.815433 38 H 10.966880 9.045848 10.806727 6.942834 8.936765 39 H 9.374314 7.323460 9.420881 4.961542 8.060675 40 H 7.073786 6.435382 7.515590 2.703066 5.604242 41 H 3.371247 5.057731 4.093715 3.176216 4.531418 42 H 3.392061 7.730295 4.620840 6.934220 6.071494 43 H 2.137771 7.852117 3.940483 6.552809 4.572806 44 H 2.797304 5.163312 2.684347 3.641834 2.564982 45 H 4.096394 4.613530 3.793067 2.552806 3.055598 46 H 4.260118 7.310130 6.158543 2.615642 3.063795 47 H 4.433352 8.529829 6.745891 3.862469 2.517341 48 H 3.079644 7.765031 5.621507 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732047 9.991649 7.243290 5.377501 42 H 11.087155 12.184162 13.834859 11.494647 9.442894 43 H 9.714904 11.114572 13.068605 11.478554 9.188255 44 H 5.966039 7.011618 8.965306 8.253385 6.074667 45 H 4.771273 5.428294 7.243956 6.627360 4.575170 46 H 5.814005 6.860874 8.424755 6.308693 3.967780 47 H 5.432694 7.011852 8.900488 7.515385 5.117033 48 H 6.732079 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509777 0.000000 45 H 4.539678 7.164238 6.067641 1.773169 0.000000 46 H 3.523844 6.455171 6.092779 4.758809 4.400523 47 H 4.916981 6.925729 6.014430 4.911442 4.844896 48 H 3.563076 5.188436 4.586211 4.420225 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677116010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133053203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000186 -0.000003033 -0.000001853 2 9 -0.000000471 -0.000001604 -0.000000966 3 9 0.000002167 0.000002630 0.000001263 4 8 0.000000614 0.000000805 0.000000256 5 7 -0.000002140 0.000000808 0.000000705 6 7 -0.000002059 0.000001277 0.000001383 7 7 -0.000002884 0.000001978 0.000001885 8 7 0.000000449 -0.000000915 -0.000000626 9 7 0.000000127 0.000001963 0.000001232 10 6 -0.000002713 0.000002463 0.000001949 11 6 -0.000002363 0.000001274 0.000001190 12 6 -0.000001476 -0.000000474 -0.000000020 13 6 0.000000209 -0.000000135 -0.000000168 14 6 0.000000753 -0.000001329 -0.000000950 15 6 0.000002301 -0.000001080 -0.000001082 16 6 0.000000274 -0.000001632 -0.000001176 17 6 -0.000000399 -0.000002522 -0.000001633 18 6 0.000000004 -0.000001418 -0.000000764 19 6 0.000000097 0.000001414 0.000000849 20 6 0.000000044 -0.000000678 -0.000000369 21 6 -0.000000715 -0.000001017 -0.000000665 22 6 -0.000000586 -0.000000422 -0.000000149 23 6 0.000000035 0.000000705 0.000000487 24 6 0.000000787 0.000001084 0.000000551 25 6 0.000000731 0.000000392 0.000000125 26 6 0.000000508 0.000000203 0.000000024 27 6 0.000001210 0.000001260 0.000000569 28 6 0.000001387 0.000001575 0.000000856 29 6 0.000001147 0.000000878 0.000000311 30 6 0.000000478 -0.000000226 -0.000000210 31 6 0.000000096 -0.000000527 -0.000000325 32 1 -0.000003019 0.000003035 0.000002471 33 1 -0.000002292 0.000000688 0.000000896 34 1 0.000000571 0.000000397 0.000000266 35 1 0.000000341 -0.000001981 -0.000001329 36 1 -0.000000651 -0.000003151 -0.000001877 37 1 -0.000001288 -0.000001868 -0.000000976 38 1 -0.000001224 -0.000000671 -0.000000210 39 1 0.000001367 0.000001911 0.000000988 40 1 0.000001316 0.000000703 0.000000197 41 1 0.000001444 0.000001849 0.000000914 42 1 0.000001363 0.000001151 0.000000487 43 1 0.000000141 -0.000000810 -0.000000546 44 1 -0.000001832 -0.000001026 -0.000000351 45 1 -0.000001700 -0.000000585 -0.000000035 46 1 0.000002715 -0.000000434 -0.000000765 47 1 0.000002720 -0.000001946 -0.000001727 48 1 0.000002599 -0.000000957 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001346 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 0.000000038 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= 3.14D-11 DEPred=-6.38D-12 R=-4.92D+00 Trust test=-4.92D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.96518772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.137472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706262 2 9 0 -2.014385 10.796716 2.824219 3 9 0 2.463642 9.476478 0.054198 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083064 11.159944 5.095570 6 7 0 2.108612 10.875453 5.924734 7 7 0 2.701049 12.489810 4.454092 8 7 0 -0.529425 7.361498 6.476581 9 7 0 3.815001 4.264351 11.912643 10 6 0 3.051117 11.699783 5.501908 11 6 0 1.454262 12.114833 4.224518 12 6 0 -0.144478 10.404085 5.144578 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387659 8.321988 4.372564 15 6 0 -1.376609 7.099724 3.447346 16 6 0 -1.519676 7.874207 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035727 7.764612 19 6 0 3.016109 4.736561 11.211095 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089850 6.417356 10.052414 22 6 0 0.857280 5.852925 10.892013 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251878 5.351115 8.964619 25 6 0 1.295171 5.914853 8.134208 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203591 9.323565 2.033324 28 6 0 1.350488 9.800576 0.738712 29 6 0 0.394071 10.599764 0.128403 30 6 0 -0.749448 10.926332 0.851616 31 6 0 -0.894094 10.448235 2.145017 32 1 0 4.024330 11.735886 5.972603 33 1 0 0.793097 12.501576 3.462202 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242516 8.956700 4.125367 36 1 0 -2.739549 7.104384 8.979592 37 1 0 -0.985679 6.851916 10.484635 38 1 0 0.697499 5.832498 11.965097 39 1 0 3.163858 4.934740 8.549108 40 1 0 1.454590 5.937104 7.061524 41 1 0 1.972572 8.706203 2.480964 42 1 0 0.543267 10.955761 -0.885246 43 1 0 -1.529945 11.547878 0.425556 44 1 0 -0.974897 11.057104 4.874060 45 1 0 -0.276496 10.078917 6.177714 46 1 0 -0.498333 6.482901 3.651044 47 1 0 -2.273694 6.494701 3.601346 48 1 0 -1.346460 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414209 3.858129 5.491401 2.827828 0.000000 6 N 5.917880 5.159312 6.045360 3.047653 1.349146 7 N 7.604108 5.268621 5.338127 4.416500 2.190414 8 N 2.553794 5.229300 7.394497 2.727038 4.351494 9 N 9.344855 12.619547 13.023638 8.918790 10.073984 10 C 7.198378 5.800419 5.913185 3.990472 2.080810 11 C 6.559019 3.966079 5.036996 3.753287 1.344743 12 C 4.052470 3.005791 5.794369 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744806 3.802998 5.648888 2.946806 5.025138 16 C 1.735294 4.200162 7.172790 2.922470 4.250484 17 C 1.714943 6.302273 9.520394 4.940308 5.874669 18 C 2.541743 6.310379 8.754562 4.026056 5.293268 19 C 8.184123 11.505261 12.134594 7.885955 9.077232 20 C 3.979970 7.583785 9.424358 4.683585 5.987960 21 C 4.700469 8.667724 10.763033 5.996165 6.959754 22 C 6.075080 9.888216 11.539877 6.874581 7.862199 23 C 6.759610 10.151810 11.112332 6.676526 7.915708 24 C 6.290314 9.249869 9.821358 5.529443 7.076592 25 C 4.973015 7.936103 8.907136 4.400265 6.065417 26 C 5.254804 2.375982 3.627868 2.357661 2.958237 27 C 6.423556 3.626439 2.351181 2.647255 3.572697 28 C 7.602492 4.082157 1.346370 4.033694 4.571827 29 C 7.848440 3.620342 2.355929 4.946533 5.045915 30 C 6.926562 2.346919 3.614125 4.796943 4.628587 31 C 5.593915 1.355657 4.073110 3.684525 3.622354 32 H 7.993145 6.874623 6.524431 4.708022 3.122810 33 H 6.729284 3.345972 4.853497 4.245978 2.133529 34 H 4.077172 4.769231 5.746972 0.978844 3.236524 35 H 2.858949 2.265102 6.244398 3.361204 4.105492 36 H 2.451057 7.214416 10.600127 6.001664 6.793053 37 H 4.426903 8.677652 11.295139 6.499869 7.202834 38 H 6.776671 10.749578 12.580437 7.893366 8.701767 39 H 7.115665 9.692849 9.658219 5.725038 7.416858 40 H 4.911200 7.321500 7.915047 3.567332 5.592947 41 H 6.561678 4.514852 2.593004 2.248523 3.694351 42 H 8.887260 4.508548 2.599745 5.991393 6.008596 43 H 7.368475 2.559787 4.514127 5.766984 5.365383 44 H 4.108776 2.313047 6.128050 3.364909 2.072401 45 H 3.472710 3.844662 6.735633 2.717750 2.046475 46 H 4.221849 4.646618 5.538240 2.604043 5.144142 47 H 3.518550 4.379326 6.626885 3.933247 5.938436 48 H 4.646061 3.475216 4.927559 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389523 0.000000 9 N 9.081491 11.159258 7.616897 0.000000 10 C 1.321597 1.358164 5.708851 9.847166 0.000000 11 C 2.203400 1.322040 5.621476 11.238791 2.086609 12 C 2.430482 3.595002 3.343613 9.958941 3.466749 13 C 3.268456 4.342348 2.936243 9.932591 4.233655 14 C 4.599274 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156344 10.327313 6.707199 16 C 4.710360 6.397649 1.304286 8.879956 5.967920 17 C 5.995950 8.001190 2.305011 7.760186 7.316417 18 C 5.206660 7.320452 1.376170 6.856125 6.510851 19 C 8.152003 10.289277 6.471223 1.163349 9.004582 20 C 5.574105 7.803873 2.454857 5.389471 6.796537 21 C 6.461084 8.718086 3.724408 4.831536 7.647014 22 C 7.173944 9.428391 4.867729 3.509041 8.249357 23 C 7.105592 9.309181 5.075066 2.592284 8.079781 24 C 6.307117 8.456215 4.238823 3.509309 7.275626 25 C 5.490993 7.664842 2.858261 4.832211 6.593767 26 C 3.957310 4.230374 4.394375 11.253221 4.541348 27 C 4.286081 4.257652 5.157090 11.402458 4.592476 28 C 5.350227 4.781217 6.512013 12.711425 5.402514 29 C 6.050876 5.254141 7.185998 13.809726 6.094628 30 C 5.823025 5.227640 6.663083 13.695346 6.055389 31 C 4.846135 4.735495 5.331357 12.482889 5.329145 32 H 2.100622 2.150663 6.334505 9.547341 1.081666 33 H 3.230931 2.150410 6.103765 12.181696 3.146732 34 H 3.242911 4.991490 1.871944 8.084205 4.357465 35 H 5.084452 6.085209 3.317764 10.924894 6.118981 36 H 6.859867 8.892866 3.349003 7.722092 8.169688 37 H 6.823209 9.041309 4.065998 5.637484 8.038974 38 H 7.994287 10.234707 5.828121 3.490079 9.040872 39 H 6.579738 8.605954 4.881072 3.490956 7.420509 40 H 5.109532 7.161725 2.511448 5.648274 6.179787 41 H 4.072309 4.328925 4.902364 10.586839 4.387582 42 H 6.988031 5.959686 8.262317 14.807605 6.902073 43 H 6.628138 5.917571 7.425747 14.614081 6.839485 44 H 3.262658 3.967568 4.052656 10.891568 4.125048 45 H 2.527293 4.201078 2.745480 9.134491 3.762570 46 H 5.591094 6.853020 2.959148 9.580231 6.575724 47 H 6.617682 7.836872 3.472864 10.541552 7.684961 48 H 6.028984 6.810038 4.157531 11.270973 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732626 4.781310 3.914690 4.691848 18 C 6.619406 4.331683 4.226573 3.661959 4.345280 19 C 10.280589 8.883285 8.850660 8.888979 9.228017 20 C 7.320904 5.299317 5.225560 4.916103 5.463686 21 C 8.295174 6.323278 6.462108 6.129651 6.763749 22 C 9.166426 7.399296 7.522801 7.323881 7.871965 23 C 9.169162 7.597750 7.555082 7.514610 7.902886 24 C 8.297748 6.772572 6.532896 6.569572 6.831095 25 C 7.331489 5.582444 5.284261 5.209783 5.523496 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558752 2.529378 3.631773 3.688137 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494173 5.048795 4.347016 5.135730 5.138187 30 C 4.200636 4.366721 3.844402 4.425720 4.666269 31 C 3.551993 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157543 6.595790 7.552553 33 H 1.080664 2.847614 3.526468 4.801397 5.821327 34 H 4.364524 2.663457 1.921355 2.472201 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685926 5.840133 4.953269 5.697664 37 H 8.534675 6.468518 6.753657 6.299215 7.052494 38 H 9.997850 8.253958 8.482717 8.257845 8.857758 39 H 8.554445 7.242213 6.880400 7.045088 7.164563 40 H 6.798009 5.117188 4.578749 4.582199 4.735995 41 H 3.863596 3.802570 2.722949 3.875167 3.838187 42 H 5.318180 6.093941 5.431337 6.189491 6.109525 43 H 4.864056 5.049450 4.694523 5.099557 5.379665 44 H 2.727913 1.090509 2.193502 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868783 7.214311 6.515926 10.419083 7.308474 28 C 6.129101 8.515566 7.875228 11.751142 8.693059 29 C 6.577132 8.977057 8.523976 12.809304 9.494952 30 C 5.864786 8.201889 7.933823 12.641656 9.044854 31 C 4.514004 6.830158 6.574579 11.406431 7.713090 32 H 6.758575 7.926638 7.031030 8.800503 7.105366 33 H 5.676882 7.564079 7.156317 11.192970 8.008636 34 H 2.412664 4.131636 3.108426 7.020853 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942258 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110275 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567569 43 H 6.510080 8.765700 8.639046 13.542100 9.826071 44 H 3.359327 5.080105 4.953209 9.799765 6.063424 45 H 2.559076 3.872506 3.486170 8.044683 4.415593 46 H 2.756284 4.797773 4.168815 8.517943 5.050222 47 H 2.702939 4.532678 4.420993 9.432992 5.596840 48 H 3.435155 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949207 7.849428 6.649566 27 C 8.626983 9.520590 9.268618 8.057426 6.989169 28 C 10.013281 10.904894 10.627495 9.395517 8.354356 29 C 10.780200 11.772949 11.622259 10.444064 9.319511 30 C 10.267454 11.363564 11.376867 10.291347 9.073673 31 C 8.911887 10.034646 10.110763 9.076604 7.823991 32 H 7.864992 8.296989 8.020542 7.270422 6.782718 33 H 9.012670 9.970494 10.030235 9.139678 8.091022 34 H 5.029854 5.920565 5.767981 4.661207 3.470834 35 H 6.797950 8.064096 8.383660 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567895 7.305642 6.341110 42 H 11.858767 12.839056 12.658863 11.460857 10.359858 43 H 11.003296 12.152286 12.248396 11.207928 9.956684 44 H 7.008989 8.164319 8.484994 7.726775 6.498039 45 H 5.334338 6.431879 6.740046 6.042485 4.861834 46 H 6.414724 7.393658 7.255676 6.089226 4.861902 47 H 6.811125 7.960445 8.092357 7.110083 5.798263 48 H 7.818086 8.910453 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507420 5.412373 6.187767 6.973107 7.047613 33 H 3.029319 3.508554 3.876014 3.858798 3.417016 34 H 3.192591 3.612345 4.998955 5.878806 5.632100 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272359 9.073401 10.446783 11.099622 10.461918 38 H 9.975274 10.539630 11.924922 12.764256 12.310575 39 H 8.075304 8.096905 9.379070 10.520099 10.510210 40 H 5.840332 6.067446 7.410479 8.422188 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960291 4.030879 45 H 3.453172 4.465108 5.683951 6.108609 5.413790 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748966 5.679628 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363911 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936094 0.000000 35 H 2.822181 7.099966 4.713903 3.478382 0.000000 36 H 7.829333 8.731716 8.488278 5.171523 5.219350 37 H 9.082462 8.325370 9.186798 5.558734 6.815427 38 H 10.966867 9.045871 10.806709 6.942824 8.936761 39 H 9.374326 7.323550 9.420941 4.961554 8.060678 40 H 7.073800 6.435463 7.515648 2.703087 5.604245 41 H 3.371247 5.057690 4.093756 3.176215 4.531421 42 H 3.392062 7.730232 4.620851 6.934219 6.071497 43 H 2.137771 7.852073 3.940468 6.552809 4.572807 44 H 2.797307 5.163314 2.684333 3.641834 2.564976 45 H 4.096397 4.613537 3.793061 2.552806 3.055607 46 H 4.260120 7.310128 6.158563 2.615638 3.063795 47 H 4.433353 8.529829 6.745896 3.862467 2.517341 48 H 3.079646 7.765015 5.621519 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732031 9.991635 7.243305 5.377522 42 H 11.087155 12.184145 13.834845 11.494661 9.442911 43 H 9.714901 11.114556 13.068592 11.478566 9.188269 44 H 5.966019 7.011581 8.965279 8.253400 6.074685 45 H 4.771267 5.428263 7.243932 6.627375 4.575193 46 H 5.814010 6.860877 8.424756 6.308682 3.967766 47 H 5.432703 7.011865 8.900496 7.515370 5.117015 48 H 6.732084 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956903 4.509781 0.000000 45 H 4.539671 7.164236 6.067644 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758804 4.400523 47 H 4.916988 6.925737 6.014433 4.911435 4.844902 48 H 3.563081 5.188444 4.586215 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678486284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134423127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000212 -0.000003005 -0.000001902 2 9 -0.000000543 -0.000001579 -0.000000858 3 9 0.000002044 0.000002638 0.000001344 4 8 0.000000664 0.000000669 0.000000518 5 7 -0.000001981 0.000000581 0.000000887 6 7 -0.000002422 0.000001534 0.000001351 7 7 -0.000002826 0.000002278 0.000002022 8 7 0.000000507 -0.000000883 -0.000000682 9 7 0.000000164 0.000001951 0.000001263 10 6 -0.000002659 0.000002246 0.000001789 11 6 -0.000002307 0.000001073 0.000001027 12 6 -0.000001424 -0.000000243 0.000000072 13 6 0.000000029 -0.000000226 -0.000000082 14 6 0.000000786 -0.000001252 -0.000000986 15 6 0.000002284 -0.000001238 -0.000001227 16 6 0.000000388 -0.000001568 -0.000001052 17 6 -0.000000318 -0.000002577 -0.000001490 18 6 -0.000000026 -0.000001368 -0.000000938 19 6 0.000000000 0.000001440 0.000000806 20 6 0.000000020 -0.000000680 -0.000000523 21 6 -0.000000664 -0.000001116 -0.000000411 22 6 -0.000000771 -0.000000336 -0.000000107 23 6 0.000000192 0.000000651 0.000000387 24 6 0.000000817 0.000001086 0.000000591 25 6 0.000000801 0.000000428 0.000000123 26 6 0.000000504 0.000000166 -0.000000000 27 6 0.000001125 0.000001267 0.000000625 28 6 0.000001583 0.000001590 0.000000605 29 6 0.000001092 0.000000847 0.000000402 30 6 0.000000410 -0.000000204 -0.000000222 31 6 0.000000241 -0.000000549 -0.000000426 32 1 -0.000003009 0.000003045 0.000002509 33 1 -0.000002301 0.000000686 0.000000839 34 1 0.000000514 0.000000539 0.000000092 35 1 0.000000370 -0.000001979 -0.000001321 36 1 -0.000000753 -0.000003133 -0.000001896 37 1 -0.000001299 -0.000001903 -0.000000962 38 1 -0.000001241 -0.000000690 -0.000000225 39 1 0.000001372 0.000001941 0.000000966 40 1 0.000001343 0.000000694 0.000000219 41 1 0.000001466 0.000001845 0.000000910 42 1 0.000001373 0.000001145 0.000000475 43 1 0.000000173 -0.000000815 -0.000000548 44 1 -0.000001827 -0.000001014 -0.000000286 45 1 -0.000001716 -0.000000697 -0.000000136 46 1 0.000002706 -0.000000425 -0.000000755 47 1 0.000002736 -0.000001902 -0.000001708 48 1 0.000002593 -0.000000959 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001347 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 0.000000035 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= -5.41D-11 DEPred=-1.14D-11 R= 4.76D+00 Trust test= 4.76D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.02808478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 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1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -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 0.000016 0.000004 NO Predicted change in Energy=-6.714537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014386 10.796722 2.824220 3 9 0 2.463627 9.476466 0.054186 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083069 11.159940 5.095574 6 7 0 2.108601 10.875453 5.924758 7 7 0 2.701071 12.489790 4.454107 8 7 0 -0.529423 7.361504 6.476580 9 7 0 3.815005 4.264360 11.912643 10 6 0 3.051119 11.699772 5.501937 11 6 0 1.454287 12.114816 4.224516 12 6 0 -0.144478 10.404090 5.144575 13 6 0 -0.084110 9.167656 4.204790 14 6 0 -1.387660 8.321992 4.372563 15 6 0 -1.376612 7.099728 3.447346 16 6 0 -1.519675 7.874211 5.800050 17 6 0 -2.201420 7.296698 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016113 4.736569 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089857 6.417342 10.052411 22 6 0 0.857274 5.852913 10.892010 23 6 0 2.034553 5.316115 10.349397 24 6 0 2.251890 5.351139 8.964620 25 6 0 1.295182 5.914875 8.134209 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203584 9.323561 2.033317 28 6 0 1.350478 9.800569 0.738704 29 6 0 0.394060 10.599758 0.128396 30 6 0 -0.749456 10.926331 0.851613 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024324 11.735875 5.972648 33 1 0 0.793136 12.501554 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956704 4.125367 36 1 0 -2.739551 7.104379 8.979588 37 1 0 -0.985693 6.851887 10.484631 38 1 0 0.697486 5.832472 11.965093 39 1 0 3.163877 4.934777 8.549110 40 1 0 1.454608 5.937138 7.061526 41 1 0 1.972564 8.706199 2.480956 42 1 0 0.543253 10.955752 -0.885254 43 1 0 -1.529952 11.547877 0.425554 44 1 0 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6.302274 9.520393 4.940308 5.874668 18 C 2.541743 6.310380 8.754561 4.026056 5.293262 19 C 8.184123 11.505261 12.134598 7.885956 9.077220 20 C 3.979970 7.583786 9.424359 4.683585 5.987951 21 C 4.700469 8.667729 10.763040 5.996171 6.959757 22 C 6.075080 9.888221 11.539885 6.874586 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915697 24 C 6.290315 9.249865 9.821354 5.529438 7.076569 25 C 4.973016 7.936098 8.907131 4.400259 6.065393 26 C 5.254805 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572706 28 C 7.602491 4.082157 1.346369 4.033696 4.571840 29 C 7.848438 3.620342 2.355929 4.946534 5.045928 30 C 6.926561 2.346919 3.614125 4.796944 4.628600 31 C 5.593915 1.355657 4.073110 3.684525 3.622363 32 H 7.993132 6.874637 6.524485 4.708022 3.122810 33 H 6.729300 3.345988 4.853469 4.245953 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236514 35 H 2.858949 2.265103 6.244395 3.361204 4.105493 36 H 2.451056 7.214417 10.600126 6.001665 6.793052 37 H 4.426902 8.677663 11.295151 6.499880 7.202849 38 H 6.776670 10.749585 12.580448 7.893374 8.701774 39 H 7.115666 9.692841 9.658210 5.725028 7.416826 40 H 4.911202 7.321491 7.915035 3.567317 5.592912 41 H 6.561677 4.514852 2.593004 2.248526 3.694357 42 H 8.887259 4.508549 2.599744 5.991394 6.008611 43 H 7.368475 2.559788 4.514127 5.766984 5.365396 44 H 4.108789 2.313043 6.128049 3.364909 2.072402 45 H 3.472708 3.844654 6.735638 2.717752 2.046474 46 H 4.221845 4.646619 5.538233 2.604045 5.144140 47 H 3.518543 4.379328 6.626877 3.933249 5.938434 48 H 4.646058 3.475218 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389508 0.000000 9 N 9.081471 11.159225 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847133 0.000000 11 C 2.203400 1.322040 5.621466 11.238769 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268462 4.342346 2.936242 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156346 10.327316 6.707202 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995935 8.001184 2.305011 7.760186 7.316403 18 C 5.206643 7.320438 1.376170 6.856126 6.510832 19 C 8.151983 10.289245 6.471223 1.163349 9.004549 20 C 5.574086 7.803853 2.454857 5.389471 6.796512 21 C 6.461075 8.718080 3.724410 4.831536 7.647001 22 C 7.173933 9.428379 4.867730 3.509040 8.249340 23 C 7.105572 9.309152 5.075066 2.592284 8.079750 24 C 6.307086 8.456171 4.238822 3.509310 7.275582 25 C 5.490962 7.664802 2.858260 4.832212 6.593725 26 C 3.957328 4.230383 4.394374 11.253223 4.541366 27 C 4.286110 4.257663 5.157089 11.402461 4.592503 28 C 5.350261 4.781237 6.512012 12.711429 5.402550 29 C 6.050907 5.254169 7.185997 13.809728 6.094664 30 C 5.823048 5.227667 6.663082 13.695348 6.055419 31 C 4.846151 4.735514 5.331357 12.482890 5.329166 32 H 2.100622 2.150663 6.334484 9.547298 1.081666 33 H 3.230931 2.150410 6.103757 12.181678 3.146732 34 H 3.242906 4.991472 1.871942 8.084206 4.357453 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859852 8.892862 3.349004 7.722093 8.169673 37 H 6.823209 9.041317 4.066001 5.637483 8.038973 38 H 7.994282 10.234703 5.828123 3.490079 9.040862 39 H 6.579700 8.605896 4.881070 3.490957 7.420454 40 H 5.109491 7.161672 2.511446 5.648274 6.179734 41 H 4.072339 4.328927 4.902363 10.586843 4.387606 42 H 6.988064 5.959717 8.262316 14.807608 6.902113 43 H 6.628158 5.917601 7.425746 14.614083 6.839514 44 H 3.262655 3.967572 4.052662 10.891573 4.125047 45 H 2.527286 4.201077 2.745478 9.134496 3.762566 46 H 5.591099 6.853014 2.959150 9.580234 6.575725 47 H 6.617683 7.836872 3.472865 10.541554 7.684961 48 H 6.028994 6.810042 4.157532 11.270976 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732632 4.781312 3.914690 4.691845 18 C 6.619400 4.331686 4.226574 3.661960 4.345279 19 C 10.280569 8.883287 8.850662 8.888980 9.228019 20 C 7.320893 5.299320 5.225562 4.916104 5.463686 21 C 8.295177 6.323290 6.462115 6.129654 6.763748 22 C 9.166424 7.399306 7.522808 7.323883 7.871964 23 C 9.169144 7.597752 7.555084 7.514611 7.902888 24 C 8.297716 6.772565 6.532892 6.569572 6.831099 25 C 7.331458 5.582435 5.284256 5.209782 5.523500 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697691 29 C 4.494183 5.048798 4.347016 5.135728 5.138182 30 C 4.200650 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801395 5.821319 34 H 4.364506 2.663455 1.921355 2.472200 3.049019 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081056 5.685932 5.840135 4.953269 5.697660 37 H 8.534692 6.468539 6.753669 6.299219 7.052491 38 H 9.997856 8.253973 8.482727 8.257848 8.857756 39 H 8.554400 7.242199 6.880392 7.045087 7.164569 40 H 6.797965 5.117170 4.578737 4.582197 4.736002 41 H 3.863584 3.802574 2.722950 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109519 43 H 4.864074 5.049450 4.694523 5.099556 5.379663 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188165 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830159 6.574579 11.406432 7.713091 32 H 6.758563 7.926616 7.031005 8.800460 7.105334 33 H 5.676883 7.564090 7.156316 11.192953 8.008630 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510080 8.765701 8.639046 13.542102 9.826071 44 H 3.359334 5.080118 4.953218 9.799770 6.063432 45 H 2.559072 3.872508 3.486172 8.044688 4.415596 46 H 2.756284 4.797770 4.168815 8.517946 5.050223 47 H 2.702938 4.532673 4.420991 9.432993 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849424 6.649560 27 C 8.626991 9.520597 9.268620 8.057422 6.989164 28 C 10.013288 10.904901 10.627498 9.395514 8.354351 29 C 10.780207 11.772956 11.622261 10.444060 9.319506 30 C 10.267461 11.363570 11.376868 10.291343 9.073668 31 C 8.911893 10.034652 10.110764 9.076600 7.823987 32 H 7.864970 8.296962 8.020501 7.270370 6.782670 33 H 9.012679 9.970498 10.030221 9.139649 8.090994 34 H 5.029859 5.920570 5.767982 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151329 36 H 2.940043 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305638 6.341105 42 H 11.858774 12.839063 12.658865 11.460853 10.359853 43 H 11.003302 12.152291 12.248397 11.207924 9.956680 44 H 7.009006 8.164334 8.485000 7.726773 6.498036 45 H 5.334352 6.431891 6.740051 6.042481 4.861828 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811120 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412408 6.187814 6.973153 7.047648 33 H 3.029304 3.508528 3.875990 3.858787 3.417018 34 H 3.192591 3.612346 4.998957 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271817 8.289980 9.586968 10.019022 9.199553 37 H 8.272371 9.073413 10.446795 11.099634 10.461929 38 H 9.975283 10.539640 11.924933 12.764266 12.310585 39 H 8.075295 8.096896 9.379061 10.520091 10.510202 40 H 5.840321 6.067434 7.410467 8.422177 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907888 4.960289 4.030875 45 H 3.453172 4.465111 5.683955 6.108611 5.413788 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985349 4.936074 0.000000 35 H 2.822180 7.099968 4.713911 3.478381 0.000000 36 H 7.829334 8.731693 8.488292 5.171524 5.219350 37 H 9.082474 8.325360 9.186823 5.558743 6.815431 38 H 10.966876 9.045851 10.806722 6.942831 8.936764 39 H 9.374318 7.323487 9.420898 4.961546 8.060676 40 H 7.073790 6.435406 7.515607 2.703073 5.604243 41 H 3.371247 5.057724 4.093725 3.176217 4.531419 42 H 3.392061 7.730283 4.620842 6.934220 6.071494 43 H 2.137771 7.852107 3.940479 6.552809 4.572805 44 H 2.797304 5.163312 2.684344 3.641834 2.564981 45 H 4.096394 4.613531 3.793066 2.552806 3.055600 46 H 4.260119 7.310131 6.158548 2.615641 3.063795 47 H 4.433352 8.529830 6.745892 3.862468 2.517341 48 H 3.079645 7.765028 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732043 9.991646 7.243296 5.377508 42 H 11.087154 12.184157 13.834855 11.494652 9.442900 43 H 9.714902 11.114567 13.068601 11.478558 9.188260 44 H 5.966033 7.011607 8.965299 8.253390 6.074673 45 H 4.771271 5.428285 7.243949 6.627366 4.575177 46 H 5.814007 6.860874 8.424754 6.308689 3.967775 47 H 5.432696 7.011856 8.900490 7.515380 5.117027 48 H 6.732081 8.111645 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509777 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523846 6.455174 6.092780 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844897 48 H 3.563076 5.188438 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677402592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133339705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2209 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000232 -0.000003012 -0.000001865 2 9 -0.000000490 -0.000001588 -0.000000985 3 9 0.000002166 0.000002629 0.000001265 4 8 0.000000606 0.000000820 0.000000251 5 7 -0.000002041 0.000000772 0.000000750 6 7 -0.000002159 0.000001356 0.000001296 7 7 -0.000002805 0.000002080 0.000001776 8 7 0.000000379 -0.000000897 -0.000000605 9 7 0.000000077 0.000001992 0.000001189 10 6 -0.000002743 0.000002340 0.000002064 11 6 -0.000002490 0.000001180 0.000001259 12 6 -0.000001411 -0.000000425 -0.000000005 13 6 0.000000163 -0.000000116 -0.000000160 14 6 0.000000757 -0.000001313 -0.000000949 15 6 0.000002294 -0.000001091 -0.000001087 16 6 0.000000355 -0.000001692 -0.000001134 17 6 -0.000000362 -0.000002541 -0.000001613 18 6 0.000000057 -0.000001413 -0.000000827 19 6 0.000000337 0.000001271 0.000001061 20 6 0.000000028 -0.000000668 -0.000000398 21 6 -0.000000721 -0.000001019 -0.000000693 22 6 -0.000000720 -0.000000356 -0.000000099 23 6 -0.000000039 0.000000749 0.000000408 24 6 0.000000789 0.000001096 0.000000406 25 6 0.000000690 0.000000422 0.000000120 26 6 0.000000542 0.000000168 0.000000038 27 6 0.000001197 0.000001253 0.000000584 28 6 0.000001375 0.000001586 0.000000838 29 6 0.000001155 0.000000870 0.000000316 30 6 0.000000475 -0.000000224 -0.000000210 31 6 0.000000100 -0.000000521 -0.000000345 32 1 -0.000002988 0.000003052 0.000002472 33 1 -0.000002284 0.000000709 0.000000878 34 1 0.000000572 0.000000403 0.000000245 35 1 0.000000346 -0.000001989 -0.000001326 36 1 -0.000000668 -0.000003146 -0.000001872 37 1 -0.000001282 -0.000001879 -0.000000969 38 1 -0.000001212 -0.000000684 -0.000000185 39 1 0.000001395 0.000001902 0.000000996 40 1 0.000001324 0.000000700 0.000000219 41 1 0.000001450 0.000001844 0.000000918 42 1 0.000001361 0.000001148 0.000000492 43 1 0.000000143 -0.000000811 -0.000000546 44 1 -0.000001826 -0.000001035 -0.000000331 45 1 -0.000001694 -0.000000584 -0.000000067 46 1 0.000002715 -0.000000432 -0.000000764 47 1 0.000002721 -0.000001946 -0.000001727 48 1 0.000002599 -0.000000958 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001346 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 0.000000038 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= 4.91D-11 DEPred=-6.71D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.37053923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-7.386956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706262 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463642 9.476478 0.054198 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083064 11.159943 5.095570 6 7 0 2.108611 10.875453 5.924734 7 7 0 2.701048 12.489811 4.454093 8 7 0 -0.529425 7.361497 6.476580 9 7 0 3.815001 4.264351 11.912643 10 6 0 3.051117 11.699783 5.501908 11 6 0 1.454261 12.114833 4.224519 12 6 0 -0.144478 10.404085 5.144578 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387659 8.321987 4.372564 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519676 7.874207 5.800050 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035727 7.764611 19 6 0 3.016109 4.736561 11.211095 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089849 6.417358 10.052414 22 6 0 0.857281 5.852927 10.892013 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251877 5.351113 8.964619 25 6 0 1.295170 5.914851 8.134208 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203591 9.323565 2.033324 28 6 0 1.350489 9.800577 0.738713 29 6 0 0.394071 10.599765 0.128403 30 6 0 -0.749448 10.926332 0.851616 31 6 0 -0.894094 10.448235 2.145017 32 1 0 4.024330 11.735886 5.972603 33 1 0 0.793096 12.501577 3.462203 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242516 8.956699 4.125366 36 1 0 -2.739549 7.104385 8.979592 37 1 0 -0.985677 6.851920 10.484635 38 1 0 0.697501 5.832501 11.965098 39 1 0 3.163856 4.934736 8.549108 40 1 0 1.454588 5.937101 7.061523 41 1 0 1.972572 8.706204 2.480965 42 1 0 0.543267 10.955761 -0.885246 43 1 0 -1.529945 11.547878 0.425556 44 1 0 -0.974897 11.057104 4.874061 45 1 0 -0.276496 10.078916 6.177715 46 1 0 -0.498332 6.482900 3.651044 47 1 0 -2.273693 6.494700 3.601346 48 1 0 -1.346459 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414207 3.858130 5.491401 2.827828 0.000000 6 N 5.917879 5.159312 6.045359 3.047653 1.349146 7 N 7.604107 5.268621 5.338127 4.416500 2.190414 8 N 2.553794 5.229300 7.394497 2.727038 4.351494 9 N 9.344855 12.619548 13.023638 8.918791 10.073984 10 C 7.198377 5.800419 5.913185 3.990472 2.080810 11 C 6.559018 3.966079 5.036997 3.753287 1.344743 12 C 4.052469 3.005792 5.794369 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744806 3.802998 5.648888 2.946806 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250484 17 C 1.714943 6.302273 9.520394 4.940307 5.874668 18 C 2.541743 6.310379 8.754561 4.026056 5.293267 19 C 8.184123 11.505262 12.134594 7.885956 9.077232 20 C 3.979970 7.583786 9.424358 4.683585 5.987959 21 C 4.700469 8.667723 10.763032 5.996164 6.959752 22 C 6.075080 9.888216 11.539877 6.874581 7.862197 23 C 6.759610 10.151810 11.112332 6.676527 7.915708 24 C 6.290314 9.249870 9.821358 5.529444 7.076593 25 C 4.973015 7.936104 8.907136 4.400266 6.065418 26 C 5.254804 2.375982 3.627868 2.357661 2.958237 27 C 6.423556 3.626439 2.351181 2.647254 3.572697 28 C 7.602492 4.082157 1.346370 4.033693 4.571827 29 C 7.848440 3.620342 2.355929 4.946533 5.045915 30 C 6.926562 2.346919 3.614125 4.796943 4.628588 31 C 5.593914 1.355657 4.073110 3.684525 3.622354 32 H 7.993144 6.874624 6.524430 4.708022 3.122810 33 H 6.729283 3.345972 4.853498 4.245978 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236524 35 H 2.858949 2.265103 6.244398 3.361204 4.105492 36 H 2.451057 7.214415 10.600127 6.001663 6.793051 37 H 4.426903 8.677651 11.295137 6.499868 7.202831 38 H 6.776671 10.749578 12.580435 7.893365 8.701764 39 H 7.115665 9.692850 9.658220 5.725040 7.416861 40 H 4.911200 7.321502 7.915048 3.567334 5.592950 41 H 6.561677 4.514852 2.593004 2.248523 3.694350 42 H 8.887260 4.508548 2.599744 5.991393 6.008596 43 H 7.368475 2.559787 4.514127 5.766984 5.365384 44 H 4.108775 2.313048 6.128051 3.364909 2.072401 45 H 3.472708 3.844663 6.735632 2.717750 2.046475 46 H 4.221849 4.646618 5.538240 2.604043 5.144142 47 H 3.518551 4.379327 6.626885 3.933247 5.938436 48 H 4.646062 3.475216 4.927559 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389523 0.000000 9 N 9.081491 11.159259 7.616898 0.000000 10 C 1.321597 1.358164 5.708851 9.847166 0.000000 11 C 2.203400 1.322040 5.621476 11.238791 2.086609 12 C 2.430482 3.595002 3.343613 9.958941 3.466748 13 C 3.268456 4.342348 2.936243 9.932592 4.233655 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156344 10.327314 6.707199 16 C 4.710360 6.397649 1.304286 8.879957 5.967920 17 C 5.995949 8.001188 2.305011 7.760186 7.316416 18 C 5.206659 7.320451 1.376170 6.856125 6.510850 19 C 8.152003 10.289277 6.471223 1.163349 9.004582 20 C 5.574105 7.803872 2.454857 5.389471 6.796537 21 C 6.461082 8.718084 3.724408 4.831536 7.647012 22 C 7.173942 9.428389 4.867729 3.509041 8.249356 23 C 7.105592 9.309181 5.075066 2.592284 8.079781 24 C 6.307119 8.456217 4.238823 3.509310 7.275627 25 C 5.490995 7.664844 2.858262 4.832212 6.593769 26 C 3.957310 4.230374 4.394375 11.253221 4.541348 27 C 4.286081 4.257653 5.157090 11.402458 4.592476 28 C 5.350227 4.781217 6.512012 12.711425 5.402514 29 C 6.050876 5.254141 7.185998 13.809726 6.094627 30 C 5.823025 5.227641 6.663083 13.695346 6.055389 31 C 4.846135 4.735495 5.331358 12.482889 5.329145 32 H 2.100622 2.150663 6.334505 9.547341 1.081666 33 H 3.230931 2.150410 6.103765 12.181696 3.146732 34 H 3.242911 4.991490 1.871944 8.084205 4.357465 35 H 5.084452 6.085209 3.317764 10.924895 6.118981 36 H 6.859866 8.892865 3.349003 7.722092 8.169686 37 H 6.823205 9.041305 4.065998 5.637484 8.038971 38 H 7.994284 10.234704 5.828121 3.490079 9.040869 39 H 6.579741 8.605957 4.881072 3.490956 7.420512 40 H 5.109535 7.161729 2.511448 5.648274 6.179790 41 H 4.072309 4.328925 4.902363 10.586839 4.387582 42 H 6.988031 5.959686 8.262317 14.807605 6.902073 43 H 6.628138 5.917571 7.425747 14.614082 6.839485 44 H 3.262658 3.967568 4.052656 10.891568 4.125048 45 H 2.527292 4.201078 2.745480 9.134491 3.762570 46 H 5.591094 6.853021 2.959147 9.580231 6.575724 47 H 6.617682 7.836873 3.472864 10.541552 7.684961 48 H 6.028984 6.810039 4.157530 11.270974 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732625 4.781310 3.914690 4.691848 18 C 6.619406 4.331682 4.226573 3.661959 4.345280 19 C 10.280589 8.883285 8.850660 8.888980 9.228017 20 C 7.320904 5.299317 5.225560 4.916103 5.463686 21 C 8.295172 6.323276 6.462107 6.129651 6.763749 22 C 9.166424 7.399294 7.522801 7.323881 7.871965 23 C 9.169162 7.597750 7.555083 7.514610 7.902886 24 C 8.297750 6.772573 6.532897 6.569573 6.831094 25 C 7.331491 5.582444 5.284262 5.209783 5.523495 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784198 4.697697 29 C 4.494174 5.048796 4.347016 5.135730 5.138187 30 C 4.200636 4.366722 3.844402 4.425720 4.666270 31 C 3.551993 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157543 6.595790 7.552553 33 H 1.080664 2.847614 3.526469 4.801397 5.821327 34 H 4.364524 2.663457 1.921355 2.472201 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685924 5.840132 4.953269 5.697664 37 H 8.534671 6.468516 6.753656 6.299215 7.052494 38 H 9.997847 8.253956 8.482717 8.257845 8.857758 39 H 8.554448 7.242214 6.880402 7.045089 7.164563 40 H 6.798012 5.117190 4.578751 4.582200 4.735995 41 H 3.863597 3.802570 2.722949 3.875167 3.838187 42 H 5.318181 6.093941 5.431337 6.189491 6.109525 43 H 4.864056 5.049451 4.694523 5.099557 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129101 8.515566 7.875228 11.751142 8.693059 29 C 6.577132 8.977056 8.523976 12.809305 9.494952 30 C 5.864786 8.201889 7.933823 12.641657 9.044854 31 C 4.514005 6.830157 6.574579 11.406432 7.713090 32 H 6.758575 7.926637 7.031030 8.800503 7.105365 33 H 5.676882 7.564078 7.156316 11.192970 8.008636 34 H 2.412664 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942258 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567569 43 H 6.510081 8.765700 8.639046 13.542101 9.826071 44 H 3.359326 5.080104 4.953208 9.799765 6.063423 45 H 2.559076 3.872505 3.486169 8.044683 4.415592 46 H 2.756284 4.797774 4.168815 8.517944 5.050222 47 H 2.702939 4.532679 4.420993 9.432992 5.596841 48 H 3.435156 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849428 6.649566 27 C 8.626983 9.520589 9.268618 8.057426 6.989170 28 C 10.013280 10.904893 10.627495 9.395518 8.354356 29 C 10.780199 11.772949 11.622259 10.444065 9.319512 30 C 10.267454 11.363564 11.376867 10.291347 9.073673 31 C 8.911886 10.034645 10.110764 9.076605 7.823992 32 H 7.864990 8.296987 8.020542 7.270424 6.782720 33 H 9.012668 9.970493 10.030234 9.139680 8.091023 34 H 5.029853 5.920564 5.767981 4.661208 3.470835 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567895 7.305643 6.341110 42 H 11.858766 12.839055 12.658863 11.460857 10.359859 43 H 11.003295 12.152285 12.248396 11.207929 9.956685 44 H 7.008987 8.164317 8.484993 7.726776 6.498040 45 H 5.334336 6.431877 6.740045 6.042485 4.861835 46 H 6.414724 7.393658 7.255676 6.089226 4.861902 47 H 6.811126 7.960446 8.092357 7.110083 5.798262 48 H 7.818086 8.910453 8.888919 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507420 5.412373 6.187767 6.973107 7.047613 33 H 3.029319 3.508555 3.876015 3.858799 3.417017 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271815 8.289979 9.586968 10.019022 9.199553 37 H 8.272357 9.073399 10.446782 11.099621 10.461916 38 H 9.975273 10.539629 11.924921 12.764255 12.310575 39 H 8.075305 8.096906 9.379071 10.520101 10.510212 40 H 5.840334 6.067448 7.410480 8.422190 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977531 4.907890 4.960292 4.030880 45 H 3.453172 4.465107 5.683951 6.108609 5.413790 46 H 3.330039 3.685504 4.786104 5.491261 5.257751 47 H 4.009215 4.748966 5.679628 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363911 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936095 0.000000 35 H 2.822181 7.099966 4.713903 3.478382 0.000000 36 H 7.829333 8.731714 8.488276 5.171523 5.219350 37 H 9.082461 8.325366 9.186795 5.558733 6.815426 38 H 10.966866 9.045868 10.806707 6.942823 8.936761 39 H 9.374327 7.323553 9.420943 4.961555 8.060678 40 H 7.073802 6.435466 7.515651 2.703089 5.604246 41 H 3.371247 5.057690 4.093757 3.176214 4.531421 42 H 3.392062 7.730232 4.620852 6.934219 6.071497 43 H 2.137771 7.852073 3.940468 6.552809 4.572807 44 H 2.797308 5.163314 2.684333 3.641833 2.564976 45 H 4.096398 4.613537 3.793061 2.552805 3.055608 46 H 4.260120 7.310128 6.158564 2.615637 3.063795 47 H 4.433353 8.529829 6.745896 3.862467 2.517341 48 H 3.079646 7.765015 5.621519 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732030 9.991634 7.243306 5.377523 42 H 11.087155 12.184144 13.834844 11.494662 9.442912 43 H 9.714901 11.114555 13.068591 11.478567 9.188271 44 H 5.966018 7.011578 8.965277 8.253401 6.074687 45 H 4.771266 5.428260 7.243929 6.627376 4.575194 46 H 5.814011 6.860878 8.424756 6.308681 3.967765 47 H 5.432704 7.011866 8.900497 7.515369 5.117014 48 H 6.732085 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956904 4.509782 0.000000 45 H 4.539670 7.164236 6.067645 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758805 4.400523 47 H 4.916988 6.925737 6.014433 4.911436 4.844902 48 H 3.563081 5.188444 4.586215 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678411011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134347865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000219 -0.000003007 -0.000001901 2 9 -0.000000500 -0.000001597 -0.000000853 3 9 0.000002072 0.000002632 0.000001323 4 8 0.000000661 0.000000660 0.000000527 5 7 -0.000001998 0.000000641 0.000000900 6 7 -0.000002372 0.000001504 0.000001310 7 7 -0.000002831 0.000002285 0.000001989 8 7 0.000000470 -0.000000874 -0.000000692 9 7 0.000000163 0.000001949 0.000001261 10 6 -0.000002685 0.000002239 0.000001857 11 6 -0.000002308 0.000001037 0.000001028 12 6 -0.000001426 -0.000000267 0.000000056 13 6 0.000000051 -0.000000215 -0.000000114 14 6 0.000000779 -0.000001251 -0.000000984 15 6 0.000002290 -0.000001211 -0.000001212 16 6 0.000000419 -0.000001574 -0.000001058 17 6 -0.000000338 -0.000002571 -0.000001489 18 6 -0.000000008 -0.000001366 -0.000000943 19 6 -0.000000064 0.000001483 0.000000746 20 6 0.000000023 -0.000000686 -0.000000502 21 6 -0.000000653 -0.000001112 -0.000000424 22 6 -0.000000685 -0.000000381 -0.000000132 23 6 0.000000177 0.000000656 0.000000398 24 6 0.000000810 0.000001085 0.000000658 25 6 0.000000810 0.000000413 0.000000140 26 6 0.000000476 0.000000189 -0.000000011 27 6 0.000001130 0.000001270 0.000000621 28 6 0.000001559 0.000001582 0.000000647 29 6 0.000001097 0.000000859 0.000000374 30 6 0.000000409 -0.000000205 -0.000000210 31 6 0.000000217 -0.000000562 -0.000000389 32 1 -0.000003011 0.000003053 0.000002501 33 1 -0.000002293 0.000000688 0.000000841 34 1 0.000000533 0.000000517 0.000000117 35 1 0.000000365 -0.000001974 -0.000001327 36 1 -0.000000747 -0.000003139 -0.000001888 37 1 -0.000001307 -0.000001900 -0.000000960 38 1 -0.000001243 -0.000000689 -0.000000236 39 1 0.000001362 0.000001946 0.000000970 40 1 0.000001342 0.000000701 0.000000208 41 1 0.000001460 0.000001850 0.000000902 42 1 0.000001372 0.000001147 0.000000471 43 1 0.000000169 -0.000000813 -0.000000549 44 1 -0.000001841 -0.000001011 -0.000000304 45 1 -0.000001721 -0.000000685 -0.000000128 46 1 0.000002705 -0.000000426 -0.000000758 47 1 0.000002733 -0.000001908 -0.000001710 48 1 0.000002594 -0.000000961 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000038 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= 2.55D-11 DEPred=-7.39D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.26039141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 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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 0.000015 0.000004 NO Predicted change in Energy=-6.668618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014386 10.796721 2.824221 3 9 0 2.463628 9.476467 0.054185 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083069 11.159940 5.095575 6 7 0 2.108601 10.875453 5.924758 7 7 0 2.701070 12.489791 4.454108 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815005 4.264360 11.912643 10 6 0 3.051118 11.699773 5.501937 11 6 0 1.454286 12.114817 4.224517 12 6 0 -0.144479 10.404089 5.144575 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387659 8.321991 4.372563 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201419 7.296698 8.061921 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016113 4.736568 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089856 6.417344 10.052411 22 6 0 0.857275 5.852915 10.892011 23 6 0 2.034553 5.316114 10.349397 24 6 0 2.251889 5.351136 8.964620 25 6 0 1.295181 5.914872 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033317 28 6 0 1.350478 9.800570 0.738704 29 6 0 0.394060 10.599759 0.128397 30 6 0 -0.749456 10.926331 0.851613 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024324 11.735876 5.972648 33 1 0 0.793135 12.501554 3.462187 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125367 36 1 0 -2.739551 7.104381 8.979588 37 1 0 -0.985691 6.851891 10.484632 38 1 0 0.697488 5.832476 11.965094 39 1 0 3.163875 4.934773 8.549110 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972565 8.706199 2.480956 42 1 0 0.543253 10.955753 -0.885254 43 1 0 -1.529953 11.547878 0.425554 44 1 0 -0.974893 11.057113 4.874053 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498335 6.482903 3.651043 47 1 0 -2.273696 6.494704 3.601348 48 1 0 -1.346464 7.412724 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414209 3.858135 5.491414 2.827821 0.000000 6 N 5.917868 5.159317 6.045397 3.047658 1.349146 7 N 7.604109 5.268638 5.338147 4.416486 2.190414 8 N 2.553794 5.229298 7.394497 2.727037 4.351485 9 N 9.344855 12.619547 13.023644 8.918791 10.073972 10 C 7.198370 5.800431 5.913225 3.990469 2.080810 11 C 6.559025 3.966093 5.036996 3.753269 1.344743 12 C 4.052473 3.005787 5.794373 2.422953 1.442423 13 C 4.016680 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744803 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250479 17 C 1.714943 6.302273 9.520393 4.940308 5.874667 18 C 2.541743 6.310379 8.754562 4.026056 5.293261 19 C 8.184123 11.505260 12.134599 7.885956 9.077221 20 C 3.979970 7.583785 9.424360 4.683585 5.987951 21 C 4.700469 8.667727 10.763040 5.996170 6.959756 22 C 6.075080 9.888219 11.539885 6.874586 7.862198 23 C 6.759611 10.151809 11.112336 6.676527 7.915697 24 C 6.290315 9.249865 9.821356 5.529438 7.076571 25 C 4.973016 7.936098 8.907132 4.400260 6.065395 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572706 28 C 7.602490 4.082157 1.346369 4.033696 4.571840 29 C 7.848438 3.620342 2.355929 4.946534 5.045928 30 C 6.926561 2.346919 3.614125 4.796944 4.628599 31 C 5.593915 1.355657 4.073110 3.684525 3.622363 32 H 7.993131 6.874636 6.524485 4.708023 3.122810 33 H 6.729298 3.345987 4.853470 4.245954 2.133529 34 H 4.077171 4.769229 5.746975 0.978843 3.236514 35 H 2.858949 2.265102 6.244395 3.361204 4.105493 36 H 2.451056 7.214415 10.600126 6.001664 6.793051 37 H 4.426902 8.677660 11.295150 6.499879 7.202846 38 H 6.776670 10.749584 12.580448 7.893373 8.701772 39 H 7.115666 9.692841 9.658213 5.725030 7.416829 40 H 4.911202 7.321492 7.915037 3.567319 5.592915 41 H 6.561677 4.514852 2.593004 2.248526 3.694357 42 H 8.887258 4.508549 2.599744 5.991395 6.008611 43 H 7.368474 2.559788 4.514127 5.766985 5.365395 44 H 4.108788 2.313042 6.128049 3.364909 2.072402 45 H 3.472707 3.844653 6.735638 2.717752 2.046474 46 H 4.221846 4.646619 5.538234 2.604045 5.144140 47 H 3.518544 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389508 0.000000 9 N 9.081472 11.159226 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847134 0.000000 11 C 2.203400 1.322040 5.621466 11.238770 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268462 4.342347 2.936242 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156345 10.327316 6.707202 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995934 8.001183 2.305011 7.760186 7.316402 18 C 5.206643 7.320438 1.376170 6.856126 6.510832 19 C 8.151983 10.289246 6.471223 1.163349 9.004550 20 C 5.574086 7.803853 2.454857 5.389471 6.796513 21 C 6.461073 8.718078 3.724410 4.831536 7.646999 22 C 7.173932 9.428377 4.867730 3.509041 8.249338 23 C 7.105572 9.309152 5.075066 2.592284 8.079750 24 C 6.307089 8.456174 4.238822 3.509310 7.275584 25 C 5.490964 7.664804 2.858261 4.832212 6.593728 26 C 3.957328 4.230383 4.394375 11.253223 4.541366 27 C 4.286110 4.257664 5.157090 11.402461 4.592503 28 C 5.350260 4.781238 6.512012 12.711430 5.402550 29 C 6.050906 5.254169 7.185997 13.809729 6.094664 30 C 5.823048 5.227667 6.663082 13.695348 6.055419 31 C 4.846151 4.735514 5.331357 12.482890 5.329165 32 H 2.100622 2.150663 6.334485 9.547299 1.081666 33 H 3.230931 2.150410 6.103757 12.181678 3.146732 34 H 3.242906 4.991473 1.871942 8.084206 4.357453 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859851 8.892861 3.349004 7.722093 8.169672 37 H 6.823206 9.041313 4.066001 5.637483 8.038970 38 H 7.994280 10.234701 5.828123 3.490079 9.040860 39 H 6.579704 8.605901 4.881070 3.490957 7.420458 40 H 5.109495 7.161677 2.511446 5.648274 6.179739 41 H 4.072339 4.328928 4.902363 10.586844 4.387607 42 H 6.988063 5.959717 8.262316 14.807609 6.902113 43 H 6.628158 5.917601 7.425746 14.614083 6.839514 44 H 3.262655 3.967571 4.052662 10.891573 4.125047 45 H 2.527286 4.201077 2.745478 9.134496 3.762566 46 H 5.591099 6.853014 2.959149 9.580233 6.575725 47 H 6.617683 7.836872 3.472865 10.541553 7.684961 48 H 6.028994 6.810043 4.157532 11.270976 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691846 18 C 6.619400 4.331685 4.226574 3.661960 4.345279 19 C 10.280570 8.883287 8.850662 8.888981 9.228019 20 C 7.320893 5.299319 5.225562 4.916104 5.463686 21 C 8.295175 6.323289 6.462114 6.129654 6.763748 22 C 9.166423 7.399305 7.522807 7.323883 7.871964 23 C 9.169145 7.597752 7.555084 7.514611 7.902887 24 C 8.297718 6.772566 6.532893 6.569572 6.831098 25 C 7.331461 5.582436 5.284257 5.209782 5.523499 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697691 29 C 4.494183 5.048797 4.347016 5.135728 5.138183 30 C 4.200650 4.366721 3.844401 4.425718 4.666267 31 C 3.552003 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801395 5.821319 34 H 4.364506 2.663456 1.921355 2.472200 3.049019 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685930 5.840134 4.953269 5.697661 37 H 8.534689 6.468536 6.753668 6.299219 7.052492 38 H 9.997854 8.253971 8.482726 8.257848 8.857757 39 H 8.554404 7.242201 6.880393 7.045087 7.164568 40 H 6.797969 5.117173 4.578739 4.582198 4.736002 41 H 3.863585 3.802574 2.722950 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109520 43 H 4.864074 5.049450 4.694523 5.099556 5.379663 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713091 32 H 6.758563 7.926616 7.031005 8.800461 7.105334 33 H 5.676883 7.564089 7.156316 11.192953 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646880 6.839747 42 H 7.644923 10.048574 9.603941 13.824432 10.567570 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359334 5.080117 4.953218 9.799770 6.063432 45 H 2.559071 3.872507 3.486171 8.044688 4.415596 46 H 2.756284 4.797771 4.168815 8.517946 5.050222 47 H 2.702938 4.532674 4.420991 9.432993 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849424 6.649561 27 C 8.626990 9.520597 9.268620 8.057423 6.989165 28 C 10.013288 10.904901 10.627498 9.395515 8.354352 29 C 10.780206 11.772955 11.622261 10.444061 9.319507 30 C 10.267460 11.363570 11.376868 10.291344 9.073669 31 C 8.911892 10.034651 10.110764 9.076601 7.823987 32 H 7.864968 8.296961 8.020502 7.270373 6.782673 33 H 9.012677 9.970496 10.030221 9.139651 8.090996 34 H 5.029858 5.920569 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305640 6.341106 42 H 11.858773 12.839062 12.658865 11.460854 10.359854 43 H 11.003301 12.152290 12.248397 11.207925 9.956680 44 H 7.009004 8.164332 8.484999 7.726774 6.498037 45 H 5.334350 6.431890 6.740050 6.042482 4.861829 46 H 6.414723 7.393658 7.255678 6.089231 4.861906 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412408 6.187814 6.973152 7.047648 33 H 3.029305 3.508529 3.875991 3.858788 3.417018 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009112 5.062306 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272369 9.073412 10.446794 11.099632 10.461927 38 H 9.975282 10.539640 11.924932 12.764265 12.310583 39 H 8.075297 8.096898 9.379064 10.520093 10.510204 40 H 5.840323 6.067436 7.410469 8.422179 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907888 4.960288 4.030875 45 H 3.453172 4.465111 5.683955 6.108610 5.413788 46 H 3.330038 3.685500 4.786099 5.491257 5.257749 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207620 3.966949 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985349 4.936074 0.000000 35 H 2.822179 7.099968 4.713911 3.478381 0.000000 36 H 7.829333 8.731692 8.488291 5.171523 5.219350 37 H 9.082472 8.325356 9.186819 5.558742 6.815431 38 H 10.966875 9.045849 10.806720 6.942830 8.936764 39 H 9.374319 7.323492 9.420901 4.961548 8.060676 40 H 7.073792 6.435411 7.515610 2.703075 5.604243 41 H 3.371247 5.057724 4.093726 3.176217 4.531419 42 H 3.392061 7.730282 4.620842 6.934220 6.071493 43 H 2.137771 7.852107 3.940479 6.552809 4.572805 44 H 2.797303 5.163312 2.684343 3.641834 2.564980 45 H 4.096394 4.613531 3.793066 2.552806 3.055600 46 H 4.260119 7.310131 6.158549 2.615641 3.063795 47 H 4.433352 8.529830 6.745892 3.862468 2.517341 48 H 3.079646 7.765028 5.621511 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732043 9.991646 7.243299 5.377511 42 H 11.087154 12.184156 13.834854 11.494654 9.442902 43 H 9.714901 11.114565 13.068599 11.478559 9.188261 44 H 5.966032 7.011605 8.965297 8.253392 6.074676 45 H 4.771269 5.428282 7.243947 6.627367 4.575180 46 H 5.814007 6.860875 8.424755 6.308688 3.967774 47 H 5.432697 7.011857 8.900490 7.515379 5.117026 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509776 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844897 48 H 3.563076 5.188438 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677568513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133505617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3310 1981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3125 1512. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000003026 -0.000001847 2 9 -0.000000530 -0.000001571 -0.000000993 3 9 0.000002143 0.000002633 0.000001282 4 8 0.000000619 0.000000844 0.000000197 5 7 -0.000002126 0.000000779 0.000000645 6 7 -0.000002054 0.000001330 0.000001439 7 7 -0.000002900 0.000001986 0.000001789 8 7 0.000000452 -0.000000908 -0.000000612 9 7 0.000000132 0.000001960 0.000001239 10 6 -0.000002739 0.000002391 0.000001997 11 6 -0.000002362 0.000001307 0.000001249 12 6 -0.000001448 -0.000000474 -0.000000005 13 6 0.000000173 -0.000000135 -0.000000119 14 6 0.000000757 -0.000001329 -0.000000948 15 6 0.000002291 -0.000001090 -0.000001080 16 6 0.000000264 -0.000001664 -0.000001175 17 6 -0.000000378 -0.000002527 -0.000001641 18 6 -0.000000011 -0.000001421 -0.000000762 19 6 0.000000086 0.000001419 0.000000834 20 6 0.000000033 -0.000000664 -0.000000398 21 6 -0.000000714 -0.000001031 -0.000000636 22 6 -0.000000578 -0.000000425 -0.000000152 23 6 0.000000049 0.000000698 0.000000502 24 6 0.000000783 0.000001083 0.000000567 25 6 0.000000749 0.000000394 0.000000116 26 6 0.000000558 0.000000155 0.000000072 27 6 0.000001240 0.000001242 0.000000547 28 6 0.000001358 0.000001606 0.000000816 29 6 0.000001158 0.000000852 0.000000346 30 6 0.000000508 -0.000000229 -0.000000239 31 6 0.000000083 -0.000000483 -0.000000390 32 1 -0.000003007 0.000003041 0.000002472 33 1 -0.000002288 0.000000690 0.000000892 34 1 0.000000556 0.000000401 0.000000253 35 1 0.000000345 -0.000001991 -0.000001322 36 1 -0.000000652 -0.000003145 -0.000001883 37 1 -0.000001293 -0.000001873 -0.000000977 38 1 -0.000001229 -0.000000675 -0.000000217 39 1 0.000001367 0.000001920 0.000000985 40 1 0.000001317 0.000000708 0.000000199 41 1 0.000001454 0.000001836 0.000000932 42 1 0.000001358 0.000001144 0.000000506 43 1 0.000000145 -0.000000815 -0.000000540 44 1 -0.000001824 -0.000001026 -0.000000328 45 1 -0.000001691 -0.000000585 -0.000000041 46 1 0.000002721 -0.000000435 -0.000000763 47 1 0.000002721 -0.000001945 -0.000001727 48 1 0.000002599 -0.000000954 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000042 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= -4.91D-11 DEPred=-6.67D-12 R= 7.36D+00 Trust test= 7.36D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.52653891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.992164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706263 2 9 0 -2.014385 10.796716 2.824218 3 9 0 2.463643 9.476478 0.054199 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083063 11.159945 5.095569 6 7 0 2.108612 10.875455 5.924732 7 7 0 2.701045 12.489813 4.454090 8 7 0 -0.529425 7.361497 6.476581 9 7 0 3.815000 4.264348 11.912643 10 6 0 3.051116 11.699786 5.501905 11 6 0 1.454259 12.114835 4.224517 12 6 0 -0.144478 10.404085 5.144579 13 6 0 -0.084109 9.167652 4.204793 14 6 0 -1.387658 8.321987 4.372564 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519676 7.874207 5.800050 17 6 0 -2.201419 7.296702 8.061924 18 6 0 -0.888164 7.035728 7.764612 19 6 0 3.016108 4.736558 11.211094 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089849 6.417356 10.052414 22 6 0 0.857280 5.852925 10.892013 23 6 0 2.034549 5.316106 10.349397 24 6 0 2.251877 5.351112 8.964619 25 6 0 1.295170 5.914851 8.134208 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203592 9.323565 2.033325 28 6 0 1.350489 9.800576 0.738713 29 6 0 0.394072 10.599764 0.128404 30 6 0 -0.749447 10.926331 0.851616 31 6 0 -0.894094 10.448234 2.145017 32 1 0 4.024329 11.735890 5.972599 33 1 0 0.793093 12.501578 3.462203 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242516 8.956699 4.125367 36 1 0 -2.739549 7.104387 8.979593 37 1 0 -0.985677 6.851918 10.484635 38 1 0 0.697500 5.832499 11.965098 39 1 0 3.163855 4.934735 8.549107 40 1 0 1.454588 5.937101 7.061523 41 1 0 1.972572 8.706204 2.480966 42 1 0 0.543269 10.955760 -0.885245 43 1 0 -1.529944 11.547877 0.425555 44 1 0 -0.974898 11.057104 4.874062 45 1 0 -0.276495 10.078916 6.177715 46 1 0 -0.498332 6.482901 3.651045 47 1 0 -2.273693 6.494700 3.601347 48 1 0 -1.346459 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796018 0.000000 5 N 5.414207 3.858129 5.491400 2.827828 0.000000 6 N 5.917880 5.159311 6.045357 3.047654 1.349146 7 N 7.604107 5.268619 5.338126 4.416501 2.190414 8 N 2.553794 5.229301 7.394497 2.727038 4.351496 9 N 9.344855 12.619549 13.023638 8.918791 10.073987 10 C 7.198378 5.800418 5.913182 3.990473 2.080810 11 C 6.559017 3.966077 5.036997 3.753288 1.344743 12 C 4.052468 3.005792 5.794369 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744807 3.802998 5.648888 2.946806 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250484 17 C 1.714943 6.302273 9.520393 4.940307 5.874669 18 C 2.541743 6.310380 8.754561 4.026056 5.293269 19 C 8.184123 11.505263 12.134593 7.885956 9.077235 20 C 3.979970 7.583787 9.424358 4.683585 5.987961 21 C 4.700469 8.667725 10.763032 5.996165 6.959755 22 C 6.075080 9.888218 11.539876 6.874581 7.862200 23 C 6.759610 10.151811 11.112331 6.676527 7.915711 24 C 6.290314 9.249871 9.821357 5.529444 7.076596 25 C 4.973015 7.936105 8.907135 4.400266 6.065420 26 C 5.254804 2.375982 3.627868 2.357661 2.958237 27 C 6.423556 3.626439 2.351181 2.647254 3.572696 28 C 7.602492 4.082157 1.346370 4.033693 4.571826 29 C 7.848440 3.620342 2.355929 4.946532 5.045914 30 C 6.926562 2.346919 3.614125 4.796942 4.628586 31 C 5.593915 1.355657 4.073110 3.684525 3.622353 32 H 7.993145 6.874622 6.524427 4.708023 3.122810 33 H 6.729281 3.345969 4.853499 4.245979 2.133529 34 H 4.077172 4.769232 5.746971 0.978843 3.236525 35 H 2.858949 2.265103 6.244398 3.361204 4.105492 36 H 2.451057 7.214416 10.600126 6.001663 6.793052 37 H 4.426903 8.677653 11.295137 6.499869 7.202834 38 H 6.776671 10.749579 12.580435 7.893365 8.701768 39 H 7.115665 9.692851 9.658219 5.725040 7.416863 40 H 4.911200 7.321502 7.915047 3.567334 5.592951 41 H 6.561677 4.514852 2.593004 2.248523 3.694350 42 H 8.887260 4.508548 2.599744 5.991392 6.008595 43 H 7.368475 2.559787 4.514127 5.766983 5.365383 44 H 4.108773 2.313049 6.128052 3.364909 2.072401 45 H 3.472709 3.844664 6.735632 2.717749 2.046475 46 H 4.221850 4.646618 5.538240 2.604043 5.144143 47 H 3.518551 4.379327 6.626885 3.933247 5.938436 48 H 4.646062 3.475217 4.927559 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428507 6.389525 0.000000 9 N 9.081496 11.159265 7.616897 0.000000 10 C 1.321597 1.358164 5.708854 9.847173 0.000000 11 C 2.203400 1.322040 5.621478 11.238795 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466749 13 C 3.268456 4.342348 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156344 10.327312 6.707199 16 C 4.710361 6.397649 1.304286 8.879956 5.967921 17 C 5.995951 8.001190 2.305011 7.760186 7.316418 18 C 5.206662 7.320453 1.376170 6.856125 6.510854 19 C 8.152007 10.289283 6.471223 1.163349 9.004588 20 C 5.574109 7.803876 2.454857 5.389471 6.796541 21 C 6.461086 8.718089 3.724408 4.831536 7.647017 22 C 7.173947 9.428394 4.867729 3.509041 8.249361 23 C 7.105597 9.309186 5.075066 2.592284 8.079787 24 C 6.307123 8.456221 4.238823 3.509309 7.275633 25 C 5.490999 7.664848 2.858262 4.832212 6.593773 26 C 3.957309 4.230373 4.394375 11.253221 4.541346 27 C 4.286079 4.257652 5.157090 11.402457 4.592474 28 C 5.350225 4.781215 6.512012 12.711425 5.402511 29 C 6.050874 5.254139 7.185998 13.809726 6.094624 30 C 5.823024 5.227638 6.663084 13.695346 6.055386 31 C 4.846134 4.735493 5.331358 12.482890 5.329143 32 H 2.100622 2.150663 6.334508 9.547349 1.081666 33 H 3.230931 2.150410 6.103766 12.181700 3.146732 34 H 3.242913 4.991492 1.871944 8.084206 4.357467 35 H 5.084452 6.085208 3.317764 10.924894 6.118981 36 H 6.859868 8.892866 3.349003 7.722092 8.169688 37 H 6.823210 9.041309 4.065998 5.637484 8.038976 38 H 7.994289 10.234709 5.828121 3.490079 9.040876 39 H 6.579745 8.605962 4.881072 3.490956 7.420517 40 H 5.109538 7.161732 2.511448 5.648274 6.179794 41 H 4.072307 4.328925 4.902363 10.586838 4.387581 42 H 6.988029 5.959683 8.262317 14.807605 6.902069 43 H 6.628136 5.917568 7.425747 14.614082 6.839482 44 H 3.262658 3.967568 4.052656 10.891568 4.125048 45 H 2.527293 4.201078 2.745480 9.134491 3.762570 46 H 5.591095 6.853021 2.959147 9.580229 6.575725 47 H 6.617683 7.836872 3.472863 10.541550 7.684961 48 H 6.028984 6.810038 4.157530 11.270972 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732625 4.781310 3.914690 4.691848 18 C 6.619407 4.331683 4.226573 3.661959 4.345279 19 C 10.280593 8.883286 8.850661 8.888979 9.228016 20 C 7.320906 5.299317 5.225561 4.916103 5.463685 21 C 8.295175 6.323278 6.462108 6.129651 6.763749 22 C 9.166428 7.399296 7.522801 7.323881 7.871964 23 C 9.169166 7.597751 7.555083 7.514610 7.902885 24 C 8.297753 6.772574 6.532897 6.569572 6.831093 25 C 7.331493 5.582445 5.284262 5.209783 5.523495 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558752 2.529378 3.631773 3.688137 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494172 5.048796 4.347016 5.135731 5.138187 30 C 4.200634 4.366722 3.844402 4.425720 4.666270 31 C 3.551991 3.092127 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526469 4.801396 5.821327 34 H 4.364526 2.663457 1.921355 2.472201 3.049017 35 H 4.863106 2.745084 2.170146 1.093045 2.158209 36 H 8.081050 5.685924 5.840132 4.953269 5.697665 37 H 8.534674 6.468517 6.753656 6.299215 7.052494 38 H 9.997851 8.253957 8.482717 8.257845 8.857758 39 H 8.554451 7.242215 6.880402 7.045088 7.164562 40 H 6.798015 5.117190 4.578751 4.582199 4.735994 41 H 3.863598 3.802570 2.722949 3.875166 3.838187 42 H 5.318179 6.093941 5.431337 6.189491 6.109525 43 H 4.864054 5.049452 4.694523 5.099558 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977057 8.523976 12.809304 9.494952 30 C 5.864786 8.201889 7.933824 12.641657 9.044854 31 C 4.514005 6.830158 6.574579 11.406432 7.713091 32 H 6.758577 7.926640 7.031033 8.800511 7.105371 33 H 5.676882 7.564078 7.156317 11.192973 8.008637 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646875 6.839744 42 H 7.644926 10.048575 9.603941 13.824429 10.567569 43 H 6.510081 8.765700 8.639047 13.542101 9.826071 44 H 3.359325 5.080102 4.953208 9.799765 6.063423 45 H 2.559076 3.872505 3.486170 8.044683 4.415592 46 H 2.756284 4.797774 4.168815 8.517942 5.050221 47 H 2.702939 4.532679 4.420993 9.432991 5.596840 48 H 3.435156 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849428 6.649566 27 C 8.626983 9.520589 9.268617 8.057426 6.989170 28 C 10.013280 10.904893 10.627495 9.395517 8.354356 29 C 10.780200 11.772949 11.622259 10.444064 9.319511 30 C 10.267454 11.363565 11.376868 10.291348 9.073673 31 C 8.911887 10.034646 10.110764 9.076605 7.823992 32 H 7.864996 8.296994 8.020549 7.270430 6.782725 33 H 9.012670 9.970495 10.030237 9.139682 8.091025 34 H 5.029853 5.920565 5.767982 4.661208 3.470835 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951580 8.567894 7.305642 6.341110 42 H 11.858767 12.839055 12.658863 11.460857 10.359858 43 H 11.003296 12.152286 12.248397 11.207929 9.956685 44 H 7.008987 8.164318 8.484994 7.726776 6.498040 45 H 5.334337 6.431878 6.740046 6.042485 4.861835 46 H 6.414724 7.393657 7.255675 6.089225 4.861901 47 H 6.811125 7.960445 8.092355 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507419 5.412370 6.187764 6.973103 7.047610 33 H 3.029319 3.508556 3.876015 3.858799 3.417015 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761857 4.048072 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586967 10.019022 9.199553 37 H 8.272358 9.073400 10.446782 11.099621 10.461917 38 H 9.975274 10.539629 11.924921 12.764255 12.310575 39 H 8.075305 8.096906 9.379070 10.520100 10.510211 40 H 5.840334 6.067447 7.410479 8.422189 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960294 4.030881 45 H 3.453172 4.465107 5.683950 6.108610 5.413791 46 H 3.330039 3.685503 4.786103 5.491261 5.257751 47 H 4.009215 4.748966 5.679628 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363909 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985361 4.936096 0.000000 35 H 2.822181 7.099967 4.713902 3.478382 0.000000 36 H 7.829333 8.731717 8.488275 5.171523 5.219350 37 H 9.082462 8.325372 9.186797 5.558734 6.815427 38 H 10.966867 9.045875 10.806710 6.942824 8.936761 39 H 9.374327 7.323559 9.420946 4.961556 8.060678 40 H 7.073802 6.435470 7.515653 2.703089 5.604246 41 H 3.371247 5.057688 4.093759 3.176214 4.531421 42 H 3.392062 7.730228 4.620851 6.934219 6.071497 43 H 2.137771 7.852070 3.940466 6.552809 4.572808 44 H 2.797309 5.163314 2.684333 3.641833 2.564976 45 H 4.096399 4.613537 3.793061 2.552805 3.055609 46 H 4.260120 7.310128 6.158564 2.615637 3.063795 47 H 4.433353 8.529829 6.745896 3.862467 2.517341 48 H 3.079646 7.765014 5.621519 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732030 9.991634 7.243306 5.377522 42 H 11.087155 12.184145 13.834844 11.494661 9.442911 43 H 9.714902 11.114556 13.068592 11.478567 9.188270 44 H 5.966016 7.011579 8.965277 8.253401 6.074687 45 H 4.771266 5.428261 7.243930 6.627376 4.575194 46 H 5.814011 6.860877 8.424756 6.308680 3.967764 47 H 5.432704 7.011865 8.900496 7.515368 5.117013 48 H 6.732085 8.111646 9.907445 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956906 4.509784 0.000000 45 H 4.539669 7.164236 6.067646 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758804 4.400523 47 H 4.916988 6.925737 6.014433 4.911435 4.844902 48 H 3.563081 5.188444 4.586215 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677943096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133879948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000013 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2615 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1512. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000242 -0.000003001 -0.000001926 2 9 -0.000000471 -0.000001611 -0.000000833 3 9 0.000002087 0.000002626 0.000001307 4 8 0.000000644 0.000000655 0.000000565 5 7 -0.000001946 0.000000736 0.000000870 6 7 -0.000002378 0.000001523 0.000001246 7 7 -0.000002873 0.000002382 0.000001869 8 7 0.000000423 -0.000000872 -0.000000668 9 7 0.000000131 0.000001968 0.000001231 10 6 -0.000002701 0.000002109 0.000002030 11 6 -0.000002377 0.000000928 0.000001048 12 6 -0.000001410 -0.000000264 0.000000058 13 6 0.000000069 -0.000000194 -0.000000150 14 6 0.000000774 -0.000001238 -0.000000977 15 6 0.000002296 -0.000001205 -0.000001210 16 6 0.000000449 -0.000001581 -0.000001032 17 6 -0.000000318 -0.000002580 -0.000001494 18 6 0.000000058 -0.000001372 -0.000000975 19 6 0.000000139 0.000001364 0.000000927 20 6 0.000000016 -0.000000682 -0.000000502 21 6 -0.000000675 -0.000001097 -0.000000484 22 6 -0.000000803 -0.000000328 -0.000000087 23 6 0.000000117 0.000000690 0.000000361 24 6 0.000000810 0.000001105 0.000000496 25 6 0.000000765 0.000000435 0.000000131 26 6 0.000000442 0.000000208 -0.000000032 27 6 0.000001098 0.000001284 0.000000640 28 6 0.000001566 0.000001567 0.000000672 29 6 0.000001098 0.000000868 0.000000348 30 6 0.000000393 -0.000000200 -0.000000197 31 6 0.000000253 -0.000000603 -0.000000344 32 1 -0.000002972 0.000003074 0.000002510 33 1 -0.000002265 0.000000680 0.000000853 34 1 0.000000552 0.000000506 0.000000125 35 1 0.000000366 -0.000001973 -0.000001331 36 1 -0.000000754 -0.000003144 -0.000001870 37 1 -0.000001303 -0.000001910 -0.000000959 38 1 -0.000001240 -0.000000702 -0.000000210 39 1 0.000001392 0.000001940 0.000000975 40 1 0.000001347 0.000000704 0.000000230 41 1 0.000001453 0.000001856 0.000000891 42 1 0.000001372 0.000001149 0.000000462 43 1 0.000000164 -0.000000809 -0.000000553 44 1 -0.000001851 -0.000001011 -0.000000313 45 1 -0.000001720 -0.000000678 -0.000000153 46 1 0.000002697 -0.000000425 -0.000000761 47 1 0.000002731 -0.000001913 -0.000001712 48 1 0.000002593 -0.000000966 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001347 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 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= 1.64D-11 DEPred=-6.99D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.24344996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13811 D30 0.94436 0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 0.00000 0.00000 -0.00001 -0.00001 3.06665 D32 -1.10343 -0.00000 0.00000 -0.00002 -0.00002 -1.10345 D33 3.06524 0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09564 0.00000 0.00000 -0.00001 -0.00001 -1.09565 D35 1.01745 -0.00000 0.00000 -0.00001 -0.00001 1.01744 D36 -1.11973 0.00000 0.00000 -0.00001 -0.00001 -1.11974 D37 1.00257 -0.00000 0.00000 -0.00001 -0.00001 1.00256 D38 3.11566 -0.00000 0.00000 -0.00001 -0.00001 3.11565 D39 -1.04042 -0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 -0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 -0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03263 0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 -1.06504 0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000022 0.000004 NO Predicted change in Energy=-1.286542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706260 2 9 0 -2.014386 10.796724 2.824222 3 9 0 2.463622 9.476462 0.054181 4 8 0 1.049205 8.394201 4.507265 5 7 0 1.083071 11.159939 5.095576 6 7 0 2.108598 10.875454 5.924766 7 7 0 2.701078 12.489784 4.454111 8 7 0 -0.529423 7.361506 6.476580 9 7 0 3.815006 4.264362 11.912643 10 6 0 3.051119 11.699770 5.501946 11 6 0 1.454294 12.114811 4.224515 12 6 0 -0.144478 10.404091 5.144574 13 6 0 -0.084110 9.167657 4.204789 14 6 0 -1.387659 8.321993 4.372563 15 6 0 -1.376612 7.099729 3.447346 16 6 0 -1.519675 7.874213 5.800050 17 6 0 -2.201420 7.296697 8.061920 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016114 4.736570 11.211094 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089859 6.417338 10.052411 22 6 0 0.857272 5.852909 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251893 5.351145 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062799 9.644541 2.768811 27 6 0 1.203582 9.323560 2.033315 28 6 0 1.350474 9.800567 0.738700 29 6 0 0.394056 10.599756 0.128394 30 6 0 -0.749458 10.926331 0.851612 31 6 0 -0.894099 10.448237 2.145015 32 1 0 4.024322 11.735874 5.972662 33 1 0 0.793148 12.501546 3.462180 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242517 8.956705 4.125367 36 1 0 -2.739552 7.104378 8.979587 37 1 0 -0.985697 6.851878 10.484630 38 1 0 0.697482 5.832464 11.965092 39 1 0 3.163882 4.934788 8.549111 40 1 0 1.454613 5.937148 7.061527 41 1 0 1.972562 8.706197 2.480952 42 1 0 0.543248 10.955749 -0.885257 43 1 0 -1.529955 11.547878 0.425554 44 1 0 -0.974891 11.057116 4.874051 45 1 0 -0.276506 10.078923 6.177709 46 1 0 -0.498336 6.482905 3.651043 47 1 0 -2.273698 6.494706 3.601349 48 1 0 -1.346466 7.412725 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414210 3.858136 5.491418 2.827819 0.000000 6 N 5.917866 5.159319 6.045411 3.047661 1.349146 7 N 7.604110 5.268642 5.338153 4.416481 2.190414 8 N 2.553794 5.229298 7.394496 2.727036 4.351483 9 N 9.344855 12.619547 13.023646 8.918792 10.073969 10 C 7.198368 5.800435 5.913240 3.990468 2.080810 11 C 6.559029 3.966096 5.036995 3.753263 1.344743 12 C 4.052476 3.005785 5.794375 2.422952 1.442423 13 C 4.016681 2.878505 4.879944 1.405037 2.474874 14 C 2.853981 2.985706 5.900304 2.441653 3.831605 15 C 3.744801 3.803000 5.648879 2.946809 5.025138 16 C 1.735294 4.200162 7.172786 2.922469 4.250478 17 C 1.714943 6.302274 9.520393 4.940309 5.874667 18 C 2.541743 6.310379 8.754562 4.026057 5.293260 19 C 8.184123 11.505260 12.134601 7.885957 9.077218 20 C 3.979970 7.583785 9.424360 4.683586 5.987949 21 C 4.700469 8.667730 10.763043 5.996173 6.959759 22 C 6.075079 9.888221 11.539889 6.874588 7.862201 23 C 6.759611 10.151809 11.112337 6.676527 7.915695 24 C 6.290315 9.249863 9.821355 5.529436 7.076563 25 C 4.973016 7.936096 8.907130 4.400257 6.065387 26 C 5.254805 2.375982 3.627867 2.357662 2.958246 27 C 6.423555 3.626439 2.351181 2.647258 3.572709 28 C 7.602490 4.082157 1.346369 4.033697 4.571844 29 C 7.848437 3.620342 2.355929 4.946535 5.045933 30 C 6.926561 2.346919 3.614125 4.796944 4.628603 31 C 5.593915 1.355657 4.073110 3.684525 3.622365 32 H 7.993128 6.874640 6.524504 4.708024 3.122810 33 H 6.729304 3.345991 4.853460 4.245945 2.133529 34 H 4.077171 4.769228 5.746975 0.978843 3.236511 35 H 2.858949 2.265103 6.244394 3.361204 4.105494 36 H 2.451056 7.214416 10.600126 6.001665 6.793053 37 H 4.426902 8.677664 11.295155 6.499883 7.202854 38 H 6.776670 10.749587 12.580453 7.893376 8.701777 39 H 7.115666 9.692838 9.658209 5.725025 7.416818 40 H 4.911203 7.321488 7.915032 3.567312 5.592902 41 H 6.561677 4.514852 2.593004 2.248527 3.694360 42 H 8.887257 4.508549 2.599744 5.991395 6.008615 43 H 7.368474 2.559788 4.514127 5.766985 5.365399 44 H 4.108793 2.313040 6.128049 3.364909 2.072402 45 H 3.472708 3.844650 6.735640 2.717752 2.046474 46 H 4.221844 4.646619 5.538231 2.604046 5.144140 47 H 3.518541 4.379329 6.626874 3.933249 5.938434 48 H 4.646057 3.475219 4.927548 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428486 6.389504 0.000000 9 N 9.081467 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708829 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268465 4.342346 2.936242 9.932594 4.233660 14 C 4.599273 5.839085 2.466981 10.019227 5.691014 15 C 5.704420 6.833289 3.156346 10.327317 6.707203 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995931 8.001183 2.305011 7.760187 7.316398 18 C 5.206639 7.320434 1.376170 6.856126 6.510827 19 C 8.151978 10.289237 6.471224 1.163349 9.004541 20 C 5.574081 7.803847 2.454857 5.389471 6.796506 21 C 6.461073 8.718079 3.724410 4.831536 7.646997 22 C 7.173931 9.428376 4.867730 3.509041 8.249335 23 C 7.105567 9.309144 5.075067 2.592284 8.079741 24 C 6.307078 8.456159 4.238822 3.509310 7.275570 25 C 5.490953 7.664791 2.858260 4.832212 6.593714 26 C 3.957334 4.230386 4.394374 11.253224 4.541372 27 C 4.286120 4.257667 5.157089 11.402463 4.592513 28 C 5.350272 4.781244 6.512012 12.711431 5.402562 29 C 6.050917 5.254178 7.185997 13.809730 6.094676 30 C 5.823055 5.227675 6.663082 13.695349 6.055428 31 C 4.846156 4.735519 5.331357 12.482891 5.329172 32 H 2.100622 2.150663 6.334479 9.547287 1.081666 33 H 3.230931 2.150410 6.103755 12.181673 3.146732 34 H 3.242906 4.991467 1.871942 8.084207 4.357450 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859847 8.892861 3.349004 7.722094 8.169669 37 H 6.823210 9.041320 4.066002 5.637483 8.038973 38 H 7.994282 10.234703 5.828124 3.490079 9.040860 39 H 6.579690 8.605881 4.881070 3.490957 7.420439 40 H 5.109480 7.161657 2.511445 5.648274 6.179720 41 H 4.072350 4.328929 4.902363 10.586845 4.387616 42 H 6.988074 5.959727 8.262315 14.807610 6.902126 43 H 6.628164 5.917609 7.425746 14.614083 6.839523 44 H 3.262654 3.967573 4.052664 10.891575 4.125047 45 H 2.527284 4.201077 2.745478 9.134498 3.762564 46 H 5.591101 6.853012 2.959150 9.580235 6.575725 47 H 6.617683 7.836871 3.472865 10.541554 7.684962 48 H 6.028997 6.810043 4.157532 11.270977 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413822 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781313 3.914690 4.691844 18 C 6.619399 4.331687 4.226575 3.661960 4.345279 19 C 10.280564 8.883288 8.850662 8.888981 9.228020 20 C 7.320890 5.299321 5.225562 4.916104 5.463686 21 C 8.295178 6.323294 6.462118 6.129655 6.763747 22 C 9.166424 7.399309 7.522810 7.323884 7.871964 23 C 9.169140 7.597753 7.555085 7.514611 7.902888 24 C 8.297707 6.772564 6.532891 6.569572 6.831100 25 C 7.331450 5.582433 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001396 27 C 3.557429 3.558756 2.529379 3.631769 3.688131 28 C 4.185381 4.691571 3.804258 4.784194 4.697689 29 C 4.494186 5.048798 4.347016 5.135726 5.138181 30 C 4.200653 4.366721 3.844401 4.425717 4.666266 31 C 3.552005 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157551 6.595790 7.552560 33 H 1.080664 2.847615 3.526453 4.801394 5.821316 34 H 4.364500 2.663455 1.921355 2.472200 3.049020 35 H 4.863114 2.745082 2.170145 1.093045 2.158209 36 H 8.081057 5.685934 5.840136 4.953269 5.697659 37 H 8.534697 6.468545 6.753673 6.299220 7.052490 38 H 9.997859 8.253978 8.482730 8.257849 8.857756 39 H 8.554388 7.242196 6.880390 7.045086 7.164571 40 H 6.797952 5.117166 4.578734 4.582196 4.736004 41 H 3.863581 3.802576 2.722950 3.875163 3.838180 42 H 5.318195 6.093944 5.431337 6.189487 6.109517 43 H 4.864079 5.049450 4.694522 5.099555 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988322 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202078 6.705111 27 C 4.868781 7.214312 6.515927 10.419088 7.308476 28 C 6.129098 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977056 8.523976 12.809308 9.494953 30 C 5.864784 8.201889 7.933823 12.641659 9.044854 31 C 4.514004 6.830159 6.574579 11.406433 7.713091 32 H 6.758560 7.926610 7.030999 8.800449 7.105325 33 H 5.676883 7.564093 7.156316 11.192949 8.008628 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646881 6.839748 42 H 7.644922 10.048574 9.603941 13.824434 10.567570 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359336 5.080122 4.953221 9.799772 6.063435 45 H 2.559071 3.872509 3.486173 8.044691 4.415598 46 H 2.756284 4.797769 4.168815 8.517947 5.050223 47 H 2.702938 4.532671 4.420990 9.432994 5.596839 48 H 3.435156 5.726843 5.396892 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949210 7.849423 6.649559 27 C 8.626993 9.520600 9.268621 8.057421 6.989163 28 C 10.013291 10.904904 10.627499 9.395514 8.354350 29 C 10.780209 11.772958 11.622262 10.444060 9.319505 30 C 10.267462 11.363572 11.376869 10.291342 9.073666 31 C 8.911895 10.034653 10.110765 9.076599 7.823985 32 H 7.864964 8.296955 8.020491 7.270357 6.782657 33 H 9.012682 9.970499 10.030217 9.139641 8.090987 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174316 8.951592 8.567900 7.305638 6.341104 42 H 11.858776 12.839065 12.658866 11.460853 10.359852 43 H 11.003304 12.152293 12.248397 11.207923 9.956678 44 H 7.009011 8.164338 8.485002 7.726772 6.498035 45 H 5.334357 6.431895 6.740053 6.042480 4.861826 46 H 6.414722 7.393657 7.255679 6.089233 4.861909 47 H 6.811118 7.960440 8.092358 7.110091 5.798271 48 H 7.818085 8.910454 8.888921 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507450 5.412421 6.187830 6.973168 7.047659 33 H 3.029299 3.508519 3.875983 3.858783 3.417017 34 H 3.192591 3.612347 4.998958 5.878807 5.632100 35 H 2.761855 4.048069 5.009111 5.062305 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272374 9.073417 10.446799 11.099637 10.461932 38 H 9.975286 10.539644 11.924937 12.764269 12.310587 39 H 8.075293 8.096895 9.379060 10.520089 10.510200 40 H 5.840318 6.067431 7.410464 8.422175 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960287 4.030873 45 H 3.453172 4.465113 5.683956 6.108611 5.413787 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748959 5.679620 6.002480 5.433567 48 H 2.665093 3.207619 3.966946 4.283549 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363942 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985347 4.936067 0.000000 35 H 2.822179 7.099968 4.713913 3.478381 0.000000 36 H 7.829334 8.731686 8.488297 5.171524 5.219350 37 H 9.082476 8.325357 9.186830 5.558746 6.815433 38 H 10.966878 9.045846 10.806726 6.942833 8.936765 39 H 9.374315 7.323470 9.420885 4.961544 8.060675 40 H 7.073788 6.435391 7.515595 2.703069 5.604242 41 H 3.371247 5.057737 4.093715 3.176218 4.531418 42 H 3.392061 7.730299 4.620838 6.934221 6.071492 43 H 2.137772 7.852117 3.940481 6.552809 4.572804 44 H 2.797302 5.163312 2.684347 3.641834 2.564981 45 H 4.096393 4.613529 3.793067 2.552806 3.055598 46 H 4.260119 7.310133 6.158543 2.615642 3.063795 47 H 4.433352 8.529831 6.745890 3.862469 2.517341 48 H 3.079645 7.765033 5.621506 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732048 9.991651 7.243295 5.377505 42 H 11.087154 12.184160 13.834859 11.494651 9.442898 43 H 9.714901 11.114569 13.068603 11.478556 9.188257 44 H 5.966037 7.011615 8.965305 8.253388 6.074670 45 H 4.771272 5.428291 7.243954 6.627363 4.575173 46 H 5.814005 6.860873 8.424754 6.308691 3.967778 47 H 5.432694 7.011853 8.900487 7.515382 5.117031 48 H 6.732080 8.111645 9.907445 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956899 4.509775 0.000000 45 H 4.539679 7.164238 6.067639 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925729 6.014430 4.911441 4.844895 48 H 3.563074 5.188436 4.586213 4.420225 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676864666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132801858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000019 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000225 -0.000003021 -0.000001851 2 9 -0.000000527 -0.000001566 -0.000001043 3 9 0.000002169 0.000002631 0.000001264 4 8 0.000000578 0.000000888 0.000000125 5 7 -0.000002116 0.000000682 0.000000705 6 7 -0.000002089 0.000001391 0.000001332 7 7 -0.000002755 0.000002011 0.000001722 8 7 0.000000361 -0.000000877 -0.000000611 9 7 0.000000081 0.000001988 0.000001198 10 6 -0.000002797 0.000002358 0.000002073 11 6 -0.000002440 0.000001286 0.000001367 12 6 -0.000001402 -0.000000472 0.000000001 13 6 0.000000214 -0.000000097 -0.000000124 14 6 0.000000724 -0.000001353 -0.000000931 15 6 0.000002300 -0.000001056 -0.000001050 16 6 0.000000354 -0.000001729 -0.000001151 17 6 -0.000000422 -0.000002518 -0.000001626 18 6 0.000000041 -0.000001411 -0.000000856 19 6 0.000000201 0.000001358 0.000000920 20 6 0.000000032 -0.000000672 -0.000000358 21 6 -0.000000727 -0.000001016 -0.000000666 22 6 -0.000000542 -0.000000448 -0.000000148 23 6 -0.000000038 0.000000741 0.000000476 24 6 0.000000776 0.000001091 0.000000543 25 6 0.000000758 0.000000380 0.000000112 26 6 0.000000571 0.000000146 0.000000096 27 6 0.000001236 0.000001235 0.000000561 28 6 0.000001346 0.000001590 0.000000858 29 6 0.000001149 0.000000871 0.000000319 30 6 0.000000505 -0.000000228 -0.000000228 31 6 0.000000067 -0.000000480 -0.000000372 32 1 -0.000003002 0.000003056 0.000002454 33 1 -0.000002311 0.000000715 0.000000850 34 1 0.000000571 0.000000376 0.000000272 35 1 0.000000344 -0.000002004 -0.000001323 36 1 -0.000000641 -0.000003154 -0.000001864 37 1 -0.000001298 -0.000001869 -0.000000977 38 1 -0.000001223 -0.000000681 -0.000000210 39 1 0.000001373 0.000001919 0.000001000 40 1 0.000001311 0.000000718 0.000000202 41 1 0.000001459 0.000001831 0.000000936 42 1 0.000001359 0.000001143 0.000000506 43 1 0.000000143 -0.000000816 -0.000000540 44 1 -0.000001816 -0.000001037 -0.000000328 45 1 -0.000001689 -0.000000551 -0.000000048 46 1 0.000002719 -0.000000437 -0.000000767 47 1 0.000002718 -0.000001957 -0.000001733 48 1 0.000002600 -0.000000956 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000053 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= -4.87D-11 DEPred=-1.29D-11 R= 3.78D+00 Trust test= 3.78D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.90740156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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-0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-8.933591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706263 2 9 0 -2.014386 10.796718 2.824217 3 9 0 2.463640 9.476473 0.054197 4 8 0 1.049205 8.394197 4.507267 5 7 0 1.083065 11.159944 5.095571 6 7 0 2.108610 10.875454 5.924738 7 7 0 2.701053 12.489806 4.454092 8 7 0 -0.529425 7.361499 6.476581 9 7 0 3.815002 4.264352 11.912642 10 6 0 3.051117 11.699782 5.501912 11 6 0 1.454266 12.114830 4.224517 12 6 0 -0.144478 10.404087 5.144578 13 6 0 -0.084110 9.167654 4.204793 14 6 0 -1.387660 8.321989 4.372564 15 6 0 -1.376610 7.099726 3.447346 16 6 0 -1.519676 7.874208 5.800051 17 6 0 -2.201419 7.296699 8.061924 18 6 0 -0.888164 7.035728 7.764612 19 6 0 3.016110 4.736562 11.211094 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089852 6.417351 10.052413 22 6 0 0.857278 5.852921 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251882 5.351121 8.964619 25 6 0 1.295174 5.914859 8.134209 26 6 0 0.062802 9.644540 2.768816 27 6 0 1.203590 9.323564 2.033324 28 6 0 1.350487 9.800573 0.738712 29 6 0 0.394071 10.599762 0.128402 30 6 0 -0.749448 10.926331 0.851614 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024329 11.735885 5.972609 33 1 0 0.793103 12.501572 3.462198 34 1 0 0.850101 7.942040 5.352280 35 1 0 -2.242517 8.956701 4.125368 36 1 0 -2.739550 7.104383 8.979592 37 1 0 -0.985683 6.851906 10.484634 38 1 0 0.697495 5.832489 11.965096 39 1 0 3.163863 4.934750 8.549108 40 1 0 1.454595 5.937114 7.061524 41 1 0 1.972570 8.706202 2.480965 42 1 0 0.543267 10.955757 -0.885248 43 1 0 -1.529945 11.547877 0.425553 44 1 0 -0.974897 11.057107 4.874061 45 1 0 -0.276497 10.078918 6.177714 46 1 0 -0.498334 6.482902 3.651044 47 1 0 -2.273695 6.494702 3.601348 48 1 0 -1.346463 7.412723 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241504 4.796017 0.000000 5 N 5.414210 3.858132 5.491403 2.827826 0.000000 6 N 5.917879 5.159314 6.045366 3.047655 1.349146 7 N 7.604109 5.268624 5.338128 4.416497 2.190414 8 N 2.553794 5.229302 7.394496 2.727038 4.351493 9 N 9.344855 12.619550 13.023636 8.918791 10.073983 10 C 7.198378 5.800422 5.913190 3.990471 2.080810 11 C 6.559021 3.966082 5.036996 3.753283 1.344743 12 C 4.052471 3.005793 5.794370 2.422953 1.442423 13 C 4.016679 2.878508 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900308 2.441653 3.831606 15 C 3.744805 3.802998 5.648886 2.946806 5.025138 16 C 1.735294 4.200165 7.172788 2.922469 4.250484 17 C 1.714943 6.302276 9.520393 4.940308 5.874670 18 C 2.541743 6.310382 8.754560 4.026057 5.293268 19 C 8.184123 11.505264 12.134592 7.885956 9.077231 20 C 3.979970 7.583788 9.424356 4.683585 5.987959 21 C 4.700469 8.667728 10.763033 5.996167 6.959757 22 C 6.075080 9.888221 11.539877 6.874583 7.862201 23 C 6.759610 10.151812 11.112330 6.676527 7.915707 24 C 6.290314 9.249870 9.821353 5.529442 7.076587 25 C 4.973015 7.936104 8.907131 4.400264 6.065412 26 C 5.254805 2.375983 3.627868 2.357660 2.958238 27 C 6.423556 3.626439 2.351181 2.647254 3.572698 28 C 7.602492 4.082157 1.346370 4.033692 4.571829 29 C 7.848441 3.620342 2.355929 4.946532 5.045917 30 C 6.926564 2.346919 3.614125 4.796942 4.628590 31 C 5.593917 1.355657 4.073110 3.684524 3.622356 32 H 7.993144 6.874627 6.524438 4.708022 3.122810 33 H 6.729287 3.345974 4.853492 4.245973 2.133529 34 H 4.077172 4.769232 5.746971 0.978843 3.236522 35 H 2.858949 2.265105 6.244399 3.361204 4.105492 36 H 2.451056 7.214419 10.600126 6.001664 6.793054 37 H 4.426903 8.677659 11.295140 6.499873 7.202841 38 H 6.776671 10.749583 12.580437 7.893368 8.701771 39 H 7.115665 9.692848 9.658213 5.725035 7.416851 40 H 4.911201 7.321499 7.915040 3.567328 5.592938 41 H 6.561676 4.514853 2.593004 2.248522 3.694351 42 H 8.887261 4.508548 2.599744 5.991392 6.008599 43 H 7.368477 2.559787 4.514127 5.766983 5.365386 44 H 4.108778 2.313050 6.128052 3.364909 2.072401 45 H 3.472711 3.844664 6.735633 2.717750 2.046475 46 H 4.221848 4.646618 5.538237 2.604043 5.144142 47 H 3.518548 4.379328 6.626883 3.933247 5.938436 48 H 4.646061 3.475216 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389521 0.000000 9 N 9.081489 11.159254 7.616898 0.000000 10 C 1.321597 1.358164 5.708849 9.847162 0.000000 11 C 2.203400 1.322040 5.621475 11.238788 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233656 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704415 6.833289 3.156344 10.327314 6.707199 16 C 4.710359 6.397648 1.304286 8.879957 5.967919 17 C 5.995949 8.001190 2.305011 7.760186 7.316416 18 C 5.206658 7.320450 1.376170 6.856125 6.510849 19 C 8.152001 10.289273 6.471223 1.163349 9.004578 20 C 5.574103 7.803870 2.454857 5.389471 6.796534 21 C 6.461085 8.718088 3.724408 4.831536 7.647015 22 C 7.173945 9.428392 4.867729 3.509041 8.249358 23 C 7.105590 9.309177 5.075066 2.592284 8.079777 24 C 6.307112 8.456206 4.238823 3.509310 7.275617 25 C 5.490987 7.664834 2.858261 4.832212 6.593759 26 C 3.957313 4.230374 4.394375 11.253221 4.541350 27 C 4.286086 4.257652 5.157089 11.402457 4.592480 28 C 5.350233 4.781219 6.512012 12.711424 5.402519 29 C 6.050882 5.254144 7.185998 13.809725 6.094633 30 C 5.823030 5.227644 6.663084 13.695346 6.055394 31 C 4.846138 4.735497 5.331358 12.482890 5.329148 32 H 2.100622 2.150663 6.334502 9.547335 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242911 4.991487 1.871944 8.084206 4.357463 35 H 5.084452 6.085209 3.317764 10.924895 6.118981 36 H 6.859866 8.892867 3.349003 7.722092 8.169686 37 H 6.823213 9.041315 4.065999 5.637484 8.038979 38 H 7.994290 10.234710 5.828122 3.490079 9.040875 39 H 6.579730 8.605941 4.881071 3.490957 7.420497 40 H 5.109523 7.161713 2.511447 5.648274 6.179775 41 H 4.072314 4.328923 4.902362 10.586837 4.387585 42 H 6.988037 5.959689 8.262317 14.807604 6.902079 43 H 6.628142 5.917575 7.425748 14.614082 6.839490 44 H 3.262657 3.967569 4.052657 10.891569 4.125048 45 H 2.527291 4.201078 2.745480 9.134492 3.762569 46 H 5.591096 6.853018 2.959148 9.580232 6.575724 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028987 6.810038 4.157531 11.270975 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953151 2.505733 1.501883 2.481029 17 C 7.162689 4.732628 4.781311 3.914690 4.691847 18 C 6.619406 4.331684 4.226574 3.661960 4.345280 19 C 10.280587 8.883286 8.850661 8.888980 9.228018 20 C 7.320903 5.299318 5.225561 4.916103 5.463686 21 C 8.295177 6.323282 6.462110 6.129652 6.763748 22 C 9.166428 7.399299 7.522803 7.323882 7.871965 23 C 9.169160 7.597751 7.555083 7.514610 7.902886 24 C 8.297742 6.772570 6.532895 6.569572 6.831096 25 C 7.331483 5.582441 5.284260 5.209783 5.523497 26 C 3.187094 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494174 5.048797 4.347016 5.135730 5.138186 30 C 4.200638 4.366723 3.844402 4.425720 4.666269 31 C 3.551994 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364521 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081053 5.685927 5.840133 4.953269 5.697663 37 H 8.534682 6.468524 6.753661 6.299216 7.052493 38 H 9.997854 8.253962 8.482720 8.257846 8.857757 39 H 8.554435 7.242209 6.880398 7.045088 7.164565 40 H 6.797999 5.117183 4.578746 4.582199 4.735997 41 H 3.863594 3.802570 2.722949 3.875166 3.838185 42 H 5.318182 6.093942 5.431337 6.189491 6.109523 43 H 4.864059 5.049452 4.694523 5.099558 5.379664 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214311 6.515925 10.419082 7.308473 28 C 6.129100 8.515566 7.875227 11.751140 8.693058 29 C 6.577132 8.977057 8.523976 12.809304 9.494952 30 C 5.864787 8.201890 7.933824 12.641657 9.044854 31 C 4.514006 6.830159 6.574580 11.406432 7.713091 32 H 6.758574 7.926636 7.031027 8.800497 7.105362 33 H 5.676882 7.564082 7.156317 11.192967 8.008636 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889205 7.110273 6.236281 9.646874 6.839743 42 H 7.644926 10.048576 9.603941 13.824428 10.567568 43 H 6.510082 8.765702 8.639048 13.542101 9.826072 44 H 3.359328 5.080107 4.953211 9.799766 6.063425 45 H 2.559076 3.872507 3.486171 8.044684 4.415593 46 H 2.756284 4.797773 4.168815 8.517945 5.050222 47 H 2.702938 4.532677 4.420992 9.432992 5.596840 48 H 3.435155 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949208 7.849426 6.649564 27 C 8.626984 9.520591 9.268617 8.057423 6.989166 28 C 10.013282 10.904895 10.627494 9.395514 8.354352 29 C 10.780202 11.772951 11.622259 10.444061 9.319508 30 C 10.267457 11.363567 11.376868 10.291345 9.073671 31 C 8.911890 10.034649 10.110764 9.076603 7.823991 32 H 7.864992 8.296988 8.020537 7.270413 6.782709 33 H 9.012674 9.970497 10.030233 9.139672 8.091016 34 H 5.029855 5.920566 5.767982 4.661206 3.470833 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290419 4.290528 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174305 8.951581 8.567893 7.305638 6.341106 42 H 11.858769 12.839057 12.658862 11.460854 10.359855 43 H 11.003299 12.152289 12.248397 11.207927 9.956683 44 H 7.008993 8.164322 8.484995 7.726774 6.498038 45 H 5.334342 6.431882 6.740047 6.042483 4.861831 46 H 6.414724 7.393658 7.255677 6.089228 4.861904 47 H 6.811124 7.960444 8.092357 7.110085 5.798265 48 H 7.818086 8.910453 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507424 5.412378 6.187774 6.973114 7.047618 33 H 3.029315 3.508549 3.876009 3.858796 3.417016 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048072 5.009116 5.062310 4.101970 36 H 7.271816 8.289979 9.586968 10.019023 9.199555 37 H 8.272362 9.073403 10.446786 11.099626 10.461922 38 H 9.975277 10.539631 11.924924 12.764258 12.310579 39 H 8.075301 8.096900 9.379065 10.520095 10.510207 40 H 5.840329 6.067441 7.410473 8.422184 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960294 4.030881 45 H 3.453172 4.465108 5.683951 6.108610 5.413791 46 H 3.330038 3.685501 4.786101 5.491259 5.257749 47 H 4.009215 4.748964 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363915 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985358 4.936090 0.000000 35 H 2.822182 7.099967 4.713904 3.478382 0.000000 36 H 7.829335 8.731713 8.488281 5.171523 5.219350 37 H 9.082467 8.325373 9.186806 5.558737 6.815428 38 H 10.966871 9.045873 10.806715 6.942826 8.936762 39 H 9.374324 7.323536 9.420931 4.961552 8.060677 40 H 7.073798 6.435450 7.515638 2.703083 5.604245 41 H 3.371247 5.057695 4.093750 3.176213 4.531420 42 H 3.392062 7.730239 4.620849 6.934218 6.071498 43 H 2.137771 7.852078 3.940469 6.552809 4.572809 44 H 2.797309 5.163314 2.684336 3.641833 2.564977 45 H 4.096399 4.613536 3.793062 2.552805 3.055607 46 H 4.260119 7.310128 6.158559 2.615638 3.063795 47 H 4.433353 8.529829 6.745895 3.862467 2.517341 48 H 3.079645 7.765017 5.621516 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732033 9.991636 7.243300 5.377515 42 H 11.087156 12.184149 13.834847 11.494656 9.442906 43 H 9.714904 11.114561 13.068596 11.478563 9.188267 44 H 5.966021 7.011588 8.965284 8.253397 6.074681 45 H 4.771269 5.428269 7.243936 6.627371 4.575187 46 H 5.814010 6.860877 8.424756 6.308684 3.967769 47 H 5.432701 7.011862 8.900494 7.515373 5.117018 48 H 6.732083 8.111646 9.907445 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956905 4.509784 0.000000 45 H 4.539670 7.164237 6.067646 1.773169 0.000000 46 H 3.523849 6.455176 6.092781 4.758805 4.400523 47 H 4.916986 6.925736 6.014433 4.911436 4.844901 48 H 3.563081 5.188443 4.586214 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677552605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133489532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000210 -0.000003019 -0.000001912 2 9 -0.000000452 -0.000001629 -0.000000800 3 9 0.000002080 0.000002629 0.000001313 4 8 0.000000652 0.000000621 0.000000593 5 7 -0.000002000 0.000000710 0.000000922 6 7 -0.000002346 0.000001480 0.000001248 7 7 -0.000002860 0.000002326 0.000002001 8 7 0.000000477 -0.000000889 -0.000000690 9 7 0.000000184 0.000001937 0.000001276 10 6 -0.000002683 0.000002209 0.000001922 11 6 -0.000002314 0.000000968 0.000000976 12 6 -0.000001446 -0.000000272 0.000000046 13 6 0.000000114 -0.000000210 -0.000000144 14 6 0.000000770 -0.000001252 -0.000000983 15 6 0.000002304 -0.000001195 -0.000001210 16 6 0.000000409 -0.000001528 -0.000001049 17 6 -0.000000362 -0.000002563 -0.000001497 18 6 0.000000006 -0.000001358 -0.000000958 19 6 -0.000000144 0.000001532 0.000000679 20 6 0.000000025 -0.000000693 -0.000000477 21 6 -0.000000668 -0.000001100 -0.000000419 22 6 -0.000000634 -0.000000410 -0.000000146 23 6 0.000000208 0.000000637 0.000000445 24 6 0.000000806 0.000001090 0.000000686 25 6 0.000000832 0.000000395 0.000000128 26 6 0.000000394 0.000000235 -0.000000039 27 6 0.000001135 0.000001286 0.000000600 28 6 0.000001569 0.000001569 0.000000672 29 6 0.000001088 0.000000872 0.000000357 30 6 0.000000418 -0.000000206 -0.000000215 31 6 0.000000228 -0.000000597 -0.000000340 32 1 -0.000003003 0.000003062 0.000002505 33 1 -0.000002289 0.000000679 0.000000840 34 1 0.000000553 0.000000501 0.000000142 35 1 0.000000357 -0.000001957 -0.000001340 36 1 -0.000000737 -0.000003149 -0.000001880 37 1 -0.000001314 -0.000001898 -0.000000967 38 1 -0.000001257 -0.000000687 -0.000000242 39 1 0.000001356 0.000001954 0.000000964 40 1 0.000001336 0.000000710 0.000000204 41 1 0.000001449 0.000001860 0.000000888 42 1 0.000001373 0.000001148 0.000000464 43 1 0.000000165 -0.000000811 -0.000000550 44 1 -0.000001865 -0.000001003 -0.000000335 45 1 -0.000001730 -0.000000682 -0.000000133 46 1 0.000002700 -0.000000427 -0.000000761 47 1 0.000002731 -0.000001910 -0.000001711 48 1 0.000002594 -0.000000964 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 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 0.000000060 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= 1.55D-11 DEPred=-8.93D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.83982813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.056853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706259 2 9 0 -2.014386 10.796724 2.824222 3 9 0 2.463621 9.476461 0.054180 4 8 0 1.049205 8.394201 4.507266 5 7 0 1.083072 11.159938 5.095576 6 7 0 2.108598 10.875453 5.924768 7 7 0 2.701080 12.489782 4.454112 8 7 0 -0.529423 7.361506 6.476581 9 7 0 3.815006 4.264364 11.912643 10 6 0 3.051120 11.699769 5.501949 11 6 0 1.454297 12.114809 4.224515 12 6 0 -0.144478 10.404091 5.144573 13 6 0 -0.084110 9.167657 4.204789 14 6 0 -1.387660 8.321993 4.372563 15 6 0 -1.376613 7.099729 3.447346 16 6 0 -1.519675 7.874213 5.800050 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016114 4.736572 11.211094 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089860 6.417336 10.052410 22 6 0 0.857271 5.852908 10.892009 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251895 5.351148 8.964621 25 6 0 1.295186 5.914884 8.134210 26 6 0 0.062798 9.644541 2.768811 27 6 0 1.203581 9.323560 2.033314 28 6 0 1.350473 9.800566 0.738700 29 6 0 0.394055 10.599756 0.128394 30 6 0 -0.749459 10.926330 0.851612 31 6 0 -0.894100 10.448237 2.145015 32 1 0 4.024322 11.735872 5.972666 33 1 0 0.793152 12.501545 3.462178 34 1 0 0.850101 7.942047 5.352279 35 1 0 -2.242517 8.956706 4.125367 36 1 0 -2.739552 7.104376 8.979587 37 1 0 -0.985699 6.851875 10.484630 38 1 0 0.697480 5.832461 11.965092 39 1 0 3.163884 4.934793 8.549112 40 1 0 1.454615 5.937152 7.061527 41 1 0 1.972562 8.706197 2.480952 42 1 0 0.543247 10.955749 -0.885257 43 1 0 -1.529956 11.547878 0.425554 44 1 0 -0.974890 11.057117 4.874049 45 1 0 -0.276507 10.078924 6.177708 46 1 0 -0.498337 6.482905 3.651043 47 1 0 -2.273698 6.494707 3.601349 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414211 3.858136 5.491419 2.827819 0.000000 6 N 5.917866 5.159319 6.045413 3.047661 1.349146 7 N 7.604111 5.268644 5.338155 4.416480 2.190414 8 N 2.553794 5.229298 7.394496 2.727036 4.351482 9 N 9.344855 12.619546 13.023646 8.918791 10.073968 10 C 7.198368 5.800436 5.913243 3.990468 2.080810 11 C 6.559030 3.966097 5.036994 3.753261 1.344743 12 C 4.052477 3.005785 5.794375 2.422953 1.442423 13 C 4.016681 2.878504 4.879944 1.405037 2.474874 14 C 2.853981 2.985705 5.900304 2.441653 3.831604 15 C 3.744800 3.802999 5.648878 2.946809 5.025138 16 C 1.735294 4.200161 7.172786 2.922469 4.250478 17 C 1.714943 6.302274 9.520393 4.940309 5.874668 18 C 2.541743 6.310379 8.754562 4.026057 5.293260 19 C 8.184123 11.505259 12.134601 7.885956 9.077216 20 C 3.979970 7.583784 9.424361 4.683585 5.987948 21 C 4.700469 8.667730 10.763045 5.996174 6.959760 22 C 6.075079 9.888221 11.539890 6.874588 7.862201 23 C 6.759611 10.151808 11.112338 6.676527 7.915693 24 C 6.290315 9.249861 9.821354 5.529435 7.076560 25 C 4.973016 7.936094 8.907130 4.400255 6.065385 26 C 5.254805 2.375982 3.627868 2.357662 2.958247 27 C 6.423555 3.626439 2.351181 2.647258 3.572710 28 C 7.602490 4.082157 1.346369 4.033697 4.571845 29 C 7.848437 3.620342 2.355929 4.946535 5.045934 30 C 6.926561 2.346919 3.614125 4.796944 4.628604 31 C 5.593915 1.355657 4.073110 3.684525 3.622366 32 H 7.993128 6.874641 6.524508 4.708023 3.122810 33 H 6.729307 3.345993 4.853458 4.245944 2.133529 34 H 4.077172 4.769228 5.746976 0.978843 3.236510 35 H 2.858950 2.265102 6.244393 3.361204 4.105494 36 H 2.451056 7.214416 10.600127 6.001665 6.793053 37 H 4.426902 8.677665 11.295157 6.499884 7.202856 38 H 6.776670 10.749587 12.580454 7.893377 8.701779 39 H 7.115666 9.692836 9.658208 5.725024 7.416814 40 H 4.911203 7.321486 7.915031 3.567310 5.592898 41 H 6.561677 4.514852 2.593004 2.248528 3.694361 42 H 8.887257 4.508549 2.599744 5.991396 6.008616 43 H 7.368474 2.559788 4.514127 5.766985 5.365400 44 H 4.108796 2.313038 6.128048 3.364909 2.072403 45 H 3.472709 3.844649 6.735641 2.717753 2.046474 46 H 4.221844 4.646619 5.538230 2.604046 5.144139 47 H 3.518540 4.379328 6.626874 3.933249 5.938434 48 H 4.646057 3.475219 4.927548 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428484 6.389502 0.000000 9 N 9.081464 11.159212 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847120 0.000000 11 C 2.203400 1.322040 5.621462 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268465 4.342345 2.936242 9.932593 4.233660 14 C 4.599273 5.839084 2.466981 10.019226 5.691014 15 C 5.704420 6.833288 3.156346 10.327317 6.707203 16 C 4.710346 6.397640 1.304286 8.879957 5.967906 17 C 5.995930 8.001183 2.305011 7.760186 7.316398 18 C 5.206637 7.320433 1.376170 6.856125 6.510825 19 C 8.151975 10.289233 6.471223 1.163349 9.004537 20 C 5.574079 7.803845 2.454857 5.389471 6.796503 21 C 6.461073 8.718079 3.724410 4.831535 7.646996 22 C 7.173930 9.428375 4.867731 3.509040 8.249334 23 C 7.105564 9.309141 5.075067 2.592283 8.079738 24 C 6.307075 8.456155 4.238822 3.509309 7.275565 25 C 5.490949 7.664786 2.858260 4.832211 6.593709 26 C 3.957335 4.230387 4.394374 11.253223 4.541373 27 C 4.286122 4.257667 5.157090 11.402462 4.592515 28 C 5.350274 4.781246 6.512012 12.711431 5.402565 29 C 6.050919 5.254180 7.185997 13.809730 6.094679 30 C 5.823057 5.227678 6.663082 13.695348 6.055430 31 C 4.846157 4.735521 5.331356 12.482890 5.329174 32 H 2.100622 2.150663 6.334477 9.547282 1.081666 33 H 3.230931 2.150410 6.103754 12.181671 3.146732 34 H 3.242905 4.991465 1.871942 8.084206 4.357449 35 H 5.084450 6.085216 3.317764 10.924895 6.118984 36 H 6.859847 8.892862 3.349004 7.722094 8.169668 37 H 6.823211 9.041321 4.066002 5.637483 8.038974 38 H 7.994282 10.234704 5.828124 3.490079 9.040860 39 H 6.579685 8.605874 4.881070 3.490957 7.420432 40 H 5.109475 7.161651 2.511445 5.648274 6.179714 41 H 4.072352 4.328928 4.902364 10.586845 4.387617 42 H 6.988076 5.959729 8.262315 14.807610 6.902130 43 H 6.628165 5.917612 7.425745 14.614083 6.839525 44 H 3.262654 3.967573 4.052664 10.891575 4.125047 45 H 2.527284 4.201077 2.745478 9.134499 3.762564 46 H 5.591101 6.853011 2.959150 9.580235 6.575725 47 H 6.617683 7.836871 3.472865 10.541554 7.684961 48 H 6.028998 6.810044 4.157533 11.270977 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413822 2.953151 2.505733 1.501883 2.481029 17 C 7.162692 4.732634 4.781313 3.914690 4.691844 18 C 6.619398 4.331688 4.226575 3.661960 4.345279 19 C 10.280562 8.883288 8.850662 8.888981 9.228020 20 C 7.320889 5.299321 5.225562 4.916104 5.463686 21 C 8.295179 6.323296 6.462118 6.129655 6.763747 22 C 9.166424 7.399311 7.522810 7.323884 7.871964 23 C 9.169138 7.597753 7.555084 7.514611 7.902888 24 C 8.297703 6.772563 6.532890 6.569572 6.831100 25 C 7.331446 5.582432 5.284254 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534754 3.001396 27 C 3.557428 3.558756 2.529379 3.631769 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697689 29 C 4.494186 5.048798 4.347016 5.135726 5.138180 30 C 4.200655 4.366721 3.844401 4.425717 4.666265 31 C 3.552006 3.092124 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157551 6.595790 7.552560 33 H 1.080664 2.847615 3.526452 4.801394 5.821315 34 H 4.364499 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745081 2.170145 1.093045 2.158209 36 H 8.081059 5.685935 5.840136 4.953269 5.697659 37 H 8.534700 6.468548 6.753674 6.299221 7.052490 38 H 9.997860 8.253980 8.482730 8.257849 8.857756 39 H 8.554382 7.242194 6.880388 7.045086 7.164571 40 H 6.797947 5.117163 4.578732 4.582196 4.736005 41 H 3.863580 3.802576 2.722951 3.875164 3.838180 42 H 5.318196 6.093943 5.431337 6.189486 6.109517 43 H 4.864081 5.049449 4.694522 5.099555 5.379662 44 H 2.727921 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988321 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705111 27 C 4.868781 7.214312 6.515927 10.419087 7.308477 28 C 6.129098 8.515566 7.875228 11.751147 8.693061 29 C 6.577129 8.977056 8.523976 12.809308 9.494953 30 C 5.864784 8.201889 7.933823 12.641658 9.044854 31 C 4.514003 6.830159 6.574579 11.406432 7.713091 32 H 6.758558 7.926609 7.030997 8.800445 7.105323 33 H 5.676884 7.564095 7.156316 11.192947 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889205 7.110276 6.236285 9.646881 6.839748 42 H 7.644922 10.048574 9.603941 13.824433 10.567570 43 H 6.510078 8.765700 8.639046 13.542102 9.826071 44 H 3.359337 5.080124 4.953223 9.799773 6.063436 45 H 2.559071 3.872510 3.486174 8.044691 4.415599 46 H 2.756284 4.797769 4.168815 8.517947 5.050223 47 H 2.702938 4.532671 4.420990 9.432994 5.596839 48 H 3.435156 5.726842 5.396892 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949209 7.849422 6.649558 27 C 8.626995 9.520601 9.268621 8.057421 6.989163 28 C 10.013292 10.904905 10.627500 9.395513 8.354350 29 C 10.780210 11.772959 11.622262 10.444059 9.319504 30 C 10.267463 11.363573 11.376869 10.291341 9.073666 31 C 8.911895 10.034654 10.110764 9.076598 7.823984 32 H 7.864963 8.296953 8.020487 7.270351 6.782652 33 H 9.012684 9.970500 10.030216 9.139638 8.090984 34 H 5.029861 5.920571 5.767982 4.661201 3.470826 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174317 8.951593 8.567900 7.305638 6.341104 42 H 11.858777 12.839066 12.658866 11.460852 10.359852 43 H 11.003304 12.152293 12.248397 11.207922 9.956677 44 H 7.009014 8.164341 8.485003 7.726772 6.498035 45 H 5.334359 6.431897 6.740053 6.042480 4.861826 46 H 6.414722 7.393657 7.255679 6.089233 4.861909 47 H 6.811118 7.960440 8.092358 7.110092 5.798272 48 H 7.818085 8.910454 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507452 5.412423 6.187833 6.973171 7.047662 33 H 3.029298 3.508517 3.875981 3.858782 3.417017 34 H 3.192591 3.612348 4.998958 5.878807 5.632100 35 H 2.761855 4.048069 5.009111 5.062304 4.101965 36 H 7.271818 8.289980 9.586968 10.019021 9.199553 37 H 8.272375 9.073418 10.446801 11.099638 10.461933 38 H 9.975287 10.539645 11.924938 12.764270 12.310588 39 H 8.075292 8.096893 9.379059 10.520088 10.510199 40 H 5.840316 6.067429 7.410463 8.422173 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977529 4.907886 4.960286 4.030872 45 H 3.453172 4.465113 5.683956 6.108611 5.413786 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748959 5.679620 6.002479 5.433567 48 H 2.665093 3.207618 3.966946 4.283549 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985346 4.936066 0.000000 35 H 2.822179 7.099968 4.713914 3.478381 0.000000 36 H 7.829334 8.731685 8.488299 5.171524 5.219350 37 H 9.082478 8.325357 9.186834 5.558747 6.815433 38 H 10.966879 9.045845 10.806728 6.942834 8.936765 39 H 9.374314 7.323463 9.420881 4.961543 8.060675 40 H 7.073786 6.435384 7.515590 2.703066 5.604242 41 H 3.371247 5.057739 4.093712 3.176219 4.531418 42 H 3.392061 7.730303 4.620837 6.934221 6.071492 43 H 2.137772 7.852120 3.940482 6.552809 4.572804 44 H 2.797300 5.163312 2.684347 3.641835 2.564981 45 H 4.096392 4.613529 3.793068 2.552807 3.055597 46 H 4.260118 7.310133 6.158542 2.615642 3.063795 47 H 4.433351 8.529831 6.745890 3.862469 2.517341 48 H 3.079645 7.765033 5.621506 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732050 9.991652 7.243294 5.377504 42 H 11.087154 12.184162 13.834860 11.494650 9.442896 43 H 9.714901 11.114570 13.068604 11.478555 9.188256 44 H 5.966040 7.011619 8.965308 8.253387 6.074669 45 H 4.771273 5.428294 7.243957 6.627362 4.575171 46 H 5.814005 6.860873 8.424754 6.308692 3.967779 47 H 5.432693 7.011852 8.900487 7.515383 5.117032 48 H 6.732079 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956897 4.509773 0.000000 45 H 4.539680 7.164237 6.067638 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925728 6.014430 4.911441 4.844895 48 H 3.563074 5.188435 4.586212 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677105162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133042359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3504 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000214 -0.000003019 -0.000001858 2 9 -0.000000573 -0.000001546 -0.000001059 3 9 0.000002145 0.000002637 0.000001280 4 8 0.000000574 0.000000912 0.000000091 5 7 -0.000002088 0.000000648 0.000000660 6 7 -0.000002124 0.000001409 0.000001401 7 7 -0.000002780 0.000001974 0.000001744 8 7 0.000000396 -0.000000882 -0.000000593 9 7 0.000000084 0.000001988 0.000001202 10 6 -0.000002761 0.000002375 0.000002008 11 6 -0.000002448 0.000001352 0.000001363 12 6 -0.000001404 -0.000000462 0.000000016 13 6 0.000000195 -0.000000111 -0.000000100 14 6 0.000000727 -0.000001364 -0.000000929 15 6 0.000002295 -0.000001077 -0.000001058 16 6 0.000000312 -0.000001720 -0.000001165 17 6 -0.000000400 -0.000002521 -0.000001627 18 6 0.000000031 -0.000001425 -0.000000834 19 6 0.000000270 0.000001312 0.000000982 20 6 0.000000030 -0.000000666 -0.000000372 21 6 -0.000000740 -0.000001014 -0.000000671 22 6 -0.000000631 -0.000000401 -0.000000127 23 6 -0.000000023 0.000000736 0.000000473 24 6 0.000000780 0.000001095 0.000000466 25 6 0.000000739 0.000000397 0.000000096 26 6 0.000000613 0.000000126 0.000000107 27 6 0.000001222 0.000001233 0.000000572 28 6 0.000001364 0.000001596 0.000000827 29 6 0.000001146 0.000000859 0.000000346 30 6 0.000000504 -0.000000229 -0.000000234 31 6 0.000000099 -0.000000470 -0.000000408 32 1 -0.000003002 0.000003046 0.000002461 33 1 -0.000002306 0.000000704 0.000000865 34 1 0.000000553 0.000000394 0.000000252 35 1 0.000000349 -0.000002014 -0.000001313 36 1 -0.000000644 -0.000003150 -0.000001870 37 1 -0.000001290 -0.000001873 -0.000000980 38 1 -0.000001222 -0.000000681 -0.000000197 39 1 0.000001385 0.000001913 0.000000994 40 1 0.000001312 0.000000712 0.000000212 41 1 0.000001464 0.000001825 0.000000945 42 1 0.000001360 0.000001142 0.000000509 43 1 0.000000144 -0.000000816 -0.000000540 44 1 -0.000001795 -0.000001042 -0.000000309 45 1 -0.000001685 -0.000000558 -0.000000046 46 1 0.000002719 -0.000000436 -0.000000766 47 1 0.000002720 -0.000001954 -0.000001733 48 1 0.000002599 -0.000000955 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001346 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 0.000000064 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= 2.05D-11 DEPred=-1.06D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.48707373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.078844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984249 6.706263 2 9 0 -2.014386 10.796718 2.824216 3 9 0 2.463641 9.476472 0.054198 4 8 0 1.049204 8.394197 4.507267 5 7 0 1.083065 11.159944 5.095570 6 7 0 2.108610 10.875455 5.924738 7 7 0 2.701053 12.489806 4.454091 8 7 0 -0.529425 7.361500 6.476581 9 7 0 3.815003 4.264352 11.912642 10 6 0 3.051118 11.699781 5.501910 11 6 0 1.454266 12.114830 4.224516 12 6 0 -0.144478 10.404087 5.144579 13 6 0 -0.084110 9.167654 4.204793 14 6 0 -1.387660 8.321990 4.372565 15 6 0 -1.376611 7.099727 3.447347 16 6 0 -1.519677 7.874208 5.800051 17 6 0 -2.201420 7.296699 8.061924 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016111 4.736562 11.211094 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089853 6.417349 10.052413 22 6 0 0.857278 5.852919 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251882 5.351123 8.964619 25 6 0 1.295175 5.914861 8.134209 26 6 0 0.062802 9.644540 2.768816 27 6 0 1.203590 9.323563 2.033325 28 6 0 1.350488 9.800573 0.738712 29 6 0 0.394071 10.599761 0.128402 30 6 0 -0.749448 10.926331 0.851614 31 6 0 -0.894095 10.448235 2.145015 32 1 0 4.024330 11.735885 5.972607 33 1 0 0.793103 12.501572 3.462198 34 1 0 0.850101 7.942040 5.352280 35 1 0 -2.242518 8.956702 4.125369 36 1 0 -2.739550 7.104382 8.979592 37 1 0 -0.985684 6.851903 10.484634 38 1 0 0.697494 5.832485 11.965096 39 1 0 3.163865 4.934753 8.549108 40 1 0 1.454596 5.937117 7.061524 41 1 0 1.972569 8.706202 2.480966 42 1 0 0.543268 10.955756 -0.885248 43 1 0 -1.529944 11.547877 0.425553 44 1 0 -0.974896 11.057107 4.874061 45 1 0 -0.276496 10.078919 6.177715 46 1 0 -0.498335 6.482903 3.651044 47 1 0 -2.273696 6.494703 3.601348 48 1 0 -1.346464 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241504 4.796016 0.000000 5 N 5.414211 3.858132 5.491402 2.827826 0.000000 6 N 5.917880 5.159315 6.045365 3.047655 1.349146 7 N 7.604110 5.268624 5.338127 4.416496 2.190414 8 N 2.553794 5.229303 7.394495 2.727038 4.351494 9 N 9.344855 12.619551 13.023635 8.918791 10.073983 10 C 7.198379 5.800422 5.913188 3.990471 2.080810 11 C 6.559022 3.966082 5.036995 3.753283 1.344743 12 C 4.052472 3.005794 5.794370 2.422953 1.442423 13 C 4.016680 2.878508 4.879942 1.405037 2.474874 14 C 2.853982 2.985708 5.900308 2.441653 3.831606 15 C 3.744805 3.802998 5.648886 2.946806 5.025138 16 C 1.735294 4.200166 7.172788 2.922470 4.250484 17 C 1.714943 6.302277 9.520392 4.940308 5.874671 18 C 2.541743 6.310383 8.754559 4.026057 5.293269 19 C 8.184123 11.505264 12.134590 7.885956 9.077231 20 C 3.979970 7.583789 9.424355 4.683585 5.987959 21 C 4.700469 8.667730 10.763033 5.996168 6.959759 22 C 6.075080 9.888222 11.539876 6.874583 7.862203 23 C 6.759611 10.151813 11.112329 6.676527 7.915708 24 C 6.290314 9.249870 9.821351 5.529441 7.076586 25 C 4.973015 7.936104 8.907130 4.400263 6.065411 26 C 5.254805 2.375983 3.627868 2.357660 2.958238 27 C 6.423556 3.626439 2.351181 2.647253 3.572697 28 C 7.602492 4.082157 1.346370 4.033692 4.571828 29 C 7.848441 3.620342 2.355929 4.946531 5.045917 30 C 6.926565 2.346919 3.614125 4.796942 4.628590 31 C 5.593918 1.355657 4.073110 3.684524 3.622356 32 H 7.993145 6.874627 6.524436 4.708022 3.122810 33 H 6.729288 3.345974 4.853492 4.245972 2.133529 34 H 4.077172 4.769232 5.746970 0.978843 3.236522 35 H 2.858949 2.265106 6.244399 3.361204 4.105493 36 H 2.451056 7.214420 10.600125 6.001664 6.793055 37 H 4.426903 8.677661 11.295141 6.499874 7.202843 38 H 6.776671 10.749585 12.580437 7.893369 8.701774 39 H 7.115665 9.692848 9.658210 5.725034 7.416849 40 H 4.911201 7.321499 7.915038 3.567326 5.592936 41 H 6.561676 4.514853 2.593004 2.248521 3.694350 42 H 8.887262 4.508548 2.599744 5.991391 6.008598 43 H 7.368479 2.559787 4.514127 5.766983 5.365386 44 H 4.108779 2.313051 6.128052 3.364909 2.072401 45 H 3.472712 3.844665 6.735633 2.717750 2.046475 46 H 4.221848 4.646618 5.538236 2.604043 5.144142 47 H 3.518548 4.379328 6.626883 3.933247 5.938436 48 H 4.646060 3.475215 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389521 0.000000 9 N 9.081489 11.159254 7.616898 0.000000 10 C 1.321597 1.358164 5.708849 9.847162 0.000000 11 C 2.203400 1.322040 5.621475 11.238788 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466981 10.019225 5.691015 15 C 5.704416 6.833288 3.156345 10.327314 6.707199 16 C 4.710360 6.397648 1.304286 8.879957 5.967919 17 C 5.995950 8.001191 2.305011 7.760186 7.316417 18 C 5.206659 7.320451 1.376170 6.856125 6.510850 19 C 8.152001 10.289273 6.471223 1.163349 9.004578 20 C 5.574104 7.803871 2.454857 5.389471 6.796535 21 C 6.461088 8.718091 3.724409 4.831536 7.647017 22 C 7.173947 9.428394 4.867729 3.509041 8.249360 23 C 7.105590 9.309177 5.075066 2.592284 8.079778 24 C 6.307111 8.456205 4.238823 3.509310 7.275616 25 C 5.490986 7.664833 2.858261 4.832212 6.593758 26 C 3.957313 4.230373 4.394375 11.253221 4.541350 27 C 4.286085 4.257651 5.157089 11.402456 4.592478 28 C 5.350232 4.781217 6.512011 12.711423 5.402517 29 C 6.050881 5.254143 7.185998 13.809724 6.094632 30 C 5.823029 5.227643 6.663084 13.695346 6.055393 31 C 4.846138 4.735496 5.331359 12.482890 5.329148 32 H 2.100622 2.150663 6.334502 9.547336 1.081666 33 H 3.230931 2.150410 6.103763 12.181694 3.146732 34 H 3.242912 4.991487 1.871944 8.084206 4.357463 35 H 5.084452 6.085209 3.317764 10.924895 6.118981 36 H 6.859867 8.892868 3.349003 7.722092 8.169688 37 H 6.823216 9.041318 4.065999 5.637483 8.038982 38 H 7.994293 10.234713 5.828122 3.490079 9.040878 39 H 6.579728 8.605939 4.881071 3.490956 7.420494 40 H 5.109520 7.161710 2.511447 5.648274 6.179772 41 H 4.072313 4.328922 4.902361 10.586836 4.387584 42 H 6.988036 5.959688 8.262316 14.807603 6.902077 43 H 6.628142 5.917574 7.425748 14.614082 6.839489 44 H 3.262657 3.967569 4.052657 10.891569 4.125048 45 H 2.527291 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853017 2.959148 9.580232 6.575724 47 H 6.617683 7.836871 3.472864 10.541552 7.684961 48 H 6.028987 6.810037 4.157531 11.270975 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811120 3.913764 2.553548 1.532996 0.000000 16 C 5.413826 2.953151 2.505734 1.501883 2.481029 17 C 7.162690 4.732629 4.781311 3.914690 4.691847 18 C 6.619407 4.331684 4.226574 3.661960 4.345279 19 C 10.280587 8.883286 8.850661 8.888980 9.228018 20 C 7.320903 5.299318 5.225561 4.916104 5.463686 21 C 8.295178 6.323283 6.462111 6.129652 6.763748 22 C 9.166430 7.399300 7.522804 7.323882 7.871965 23 C 9.169160 7.597751 7.555083 7.514610 7.902886 24 C 8.297741 6.772569 6.532895 6.569572 6.831096 25 C 7.331482 5.582440 5.284259 5.209783 5.523497 26 C 3.187094 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784197 4.697695 29 C 4.494174 5.048797 4.347016 5.135731 5.138186 30 C 4.200637 4.366723 3.844402 4.425721 4.666269 31 C 3.551994 3.092128 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364521 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745084 2.170146 1.093045 2.158209 36 H 8.081054 5.685928 5.840133 4.953269 5.697663 37 H 8.534685 6.468526 6.753662 6.299217 7.052493 38 H 9.997857 8.253964 8.482721 8.257846 8.857757 39 H 8.554433 7.242207 6.880397 7.045088 7.164566 40 H 6.797996 5.117181 4.578744 4.582198 4.735998 41 H 3.863593 3.802570 2.722948 3.875165 3.838185 42 H 5.318181 6.093943 5.431337 6.189491 6.109523 43 H 4.864059 5.049453 4.694524 5.099558 5.379664 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753189 4.188168 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172283 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214310 6.515925 10.419081 7.308473 28 C 6.129100 8.515566 7.875227 11.751139 8.693057 29 C 6.577132 8.977058 8.523976 12.809303 9.494952 30 C 5.864787 8.201891 7.933825 12.641657 9.044855 31 C 4.514006 6.830160 6.574581 11.406432 7.713092 32 H 6.758575 7.926637 7.031029 8.800498 7.105363 33 H 5.676883 7.564083 7.156317 11.192968 8.008636 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889204 7.110273 6.236281 9.646872 6.839742 42 H 7.644926 10.048576 9.603941 13.824427 10.567568 43 H 6.510082 8.765703 8.639048 13.542101 9.826072 44 H 3.359328 5.080108 4.953211 9.799766 6.063426 45 H 2.559077 3.872509 3.486172 8.044684 4.415594 46 H 2.756284 4.797773 4.168815 8.517945 5.050222 47 H 2.702938 4.532677 4.420992 9.432992 5.596840 48 H 3.435155 5.726845 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949208 7.849425 6.649563 27 C 8.626984 9.520591 9.268616 8.057421 6.989165 28 C 10.013282 10.904894 10.627493 9.395513 8.354351 29 C 10.780202 11.772951 11.622258 10.444060 9.319507 30 C 10.267458 11.363568 11.376868 10.291345 9.073671 31 C 8.911891 10.034650 10.110765 9.076603 7.823990 32 H 7.864995 8.296991 8.020538 7.270412 6.782708 33 H 9.012675 9.970499 10.030233 9.139671 8.091015 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567892 7.305637 6.341104 42 H 11.858769 12.839057 12.658862 11.460853 10.359854 43 H 11.003301 12.152289 12.248397 11.207927 9.956683 44 H 7.008994 8.164323 8.484995 7.726773 6.498037 45 H 5.334343 6.431883 6.740047 6.042482 4.861830 46 H 6.414724 7.393658 7.255677 6.089228 4.861904 47 H 6.811123 7.960444 8.092357 7.110085 5.798265 48 H 7.818086 8.910453 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507423 5.412376 6.187772 6.973112 7.047617 33 H 3.029315 3.508549 3.876009 3.858796 3.417016 34 H 3.192590 3.612343 4.998953 5.878805 5.632099 35 H 2.761857 4.048073 5.009116 5.062311 4.101971 36 H 7.271817 8.289979 9.586968 10.019023 9.199556 37 H 8.272363 9.073404 10.446786 11.099627 10.461924 38 H 9.975277 10.539632 11.924924 12.764259 12.310580 39 H 8.075299 8.096899 9.379063 10.520093 10.510206 40 H 5.840327 6.067439 7.410471 8.422182 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907892 4.960294 4.030882 45 H 3.453172 4.465107 5.683951 6.108611 5.413792 46 H 3.330037 3.685500 4.786100 5.491258 5.257748 47 H 4.009215 4.748964 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363914 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985358 4.936090 0.000000 35 H 2.822183 7.099967 4.713904 3.478382 0.000000 36 H 7.829336 8.731715 8.488282 5.171524 5.219350 37 H 9.082469 8.325377 9.186809 5.558738 6.815429 38 H 10.966872 9.045876 10.806717 6.942827 8.936762 39 H 9.374323 7.323534 9.420929 4.961551 8.060677 40 H 7.073797 6.435447 7.515636 2.703081 5.604244 41 H 3.371247 5.057693 4.093750 3.176212 4.531420 42 H 3.392062 7.730237 4.620849 6.934218 6.071499 43 H 2.137771 7.852077 3.940469 6.552809 4.572809 44 H 2.797310 5.163314 2.684336 3.641833 2.564977 45 H 4.096399 4.613536 3.793062 2.552805 3.055607 46 H 4.260118 7.310128 6.158559 2.615638 3.063795 47 H 4.433353 8.529829 6.745894 3.862467 2.517341 48 H 3.079645 7.765017 5.621515 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732033 9.991636 7.243298 5.377513 42 H 11.087156 12.184150 13.834848 11.494654 9.442904 43 H 9.714905 11.114563 13.068597 11.478562 9.188265 44 H 5.966022 7.011590 8.965285 8.253395 6.074679 45 H 4.771270 5.428272 7.243938 6.627370 4.575185 46 H 5.814009 6.860876 8.424756 6.308685 3.967770 47 H 5.432701 7.011861 8.900493 7.515373 5.117019 48 H 6.732083 8.111646 9.907445 8.018071 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956906 4.509785 0.000000 45 H 4.539670 7.164237 6.067647 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400523 47 H 4.916986 6.925736 6.014433 4.911437 4.844902 48 H 3.563081 5.188442 4.586213 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677396187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133333119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1355 713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2555 448. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000238 -0.000003012 -0.000001919 2 9 -0.000000405 -0.000001650 -0.000000781 3 9 0.000002094 0.000002626 0.000001300 4 8 0.000000652 0.000000584 0.000000662 5 7 -0.000001955 0.000000704 0.000001019 6 7 -0.000002424 0.000001490 0.000001131 7 7 -0.000002791 0.000002404 0.000002018 8 7 0.000000442 -0.000000898 -0.000000670 9 7 0.000000123 0.000001973 0.000001219 10 6 -0.000002685 0.000002186 0.000001955 11 6 -0.000002379 0.000000857 0.000000964 12 6 -0.000001428 -0.000000231 0.000000044 13 6 0.000000111 -0.000000199 -0.000000177 14 6 0.000000775 -0.000001232 -0.000000994 15 6 0.000002307 -0.000001200 -0.000001223 16 6 0.000000464 -0.000001534 -0.000001015 17 6 -0.000000337 -0.000002579 -0.000001479 18 6 0.000000046 -0.000001345 -0.000001002 19 6 0.000000152 0.000001357 0.000000948 20 6 0.000000019 -0.000000697 -0.000000478 21 6 -0.000000675 -0.000001088 -0.000000481 22 6 -0.000000814 -0.000000325 -0.000000084 23 6 0.000000106 0.000000697 0.000000335 24 6 0.000000819 0.000001104 0.000000492 25 6 0.000000765 0.000000427 0.000000132 26 6 0.000000366 0.000000254 -0.000000076 27 6 0.000001109 0.000001296 0.000000622 28 6 0.000001593 0.000001549 0.000000687 29 6 0.000001084 0.000000887 0.000000330 30 6 0.000000390 -0.000000200 -0.000000194 31 6 0.000000227 -0.000000626 -0.000000291 32 1 -0.000002992 0.000003069 0.000002506 33 1 -0.000002290 0.000000693 0.000000826 34 1 0.000000564 0.000000505 0.000000136 35 1 0.000000355 -0.000001948 -0.000001348 36 1 -0.000000748 -0.000003147 -0.000001881 37 1 -0.000001297 -0.000001908 -0.000000959 38 1 -0.000001236 -0.000000699 -0.000000205 39 1 0.000001391 0.000001934 0.000000977 40 1 0.000001347 0.000000702 0.000000224 41 1 0.000001443 0.000001870 0.000000873 42 1 0.000001376 0.000001153 0.000000451 43 1 0.000000165 -0.000000808 -0.000000555 44 1 -0.000001877 -0.000001005 -0.000000346 45 1 -0.000001736 -0.000000690 -0.000000154 46 1 0.000002696 -0.000000425 -0.000000761 47 1 0.000002730 -0.000001908 -0.000001709 48 1 0.000002594 -0.000000966 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000073 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= -1.41D-11 DEPred=-1.08D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.74362865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 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0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.260668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984245 6.706258 2 9 0 -2.014386 10.796724 2.824223 3 9 0 2.463619 9.476461 0.054178 4 8 0 1.049205 8.394201 4.507265 5 7 0 1.083072 11.159937 5.095577 6 7 0 2.108597 10.875451 5.924771 7 7 0 2.701084 12.489778 4.454116 8 7 0 -0.529423 7.361507 6.476580 9 7 0 3.815008 4.264367 11.912644 10 6 0 3.051120 11.699765 5.501954 11 6 0 1.454301 12.114807 4.224516 12 6 0 -0.144478 10.404091 5.144572 13 6 0 -0.084110 9.167657 4.204788 14 6 0 -1.387660 8.321993 4.372562 15 6 0 -1.376613 7.099729 3.447345 16 6 0 -1.519675 7.874213 5.800049 17 6 0 -2.201420 7.296695 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016115 4.736574 11.211095 20 6 0 0.111777 6.450669 8.664172 21 6 0 -0.089860 6.417336 10.052410 22 6 0 0.857271 5.852909 10.892009 23 6 0 2.034555 5.316119 10.349397 24 6 0 2.251896 5.351150 8.964621 25 6 0 1.295187 5.914885 8.134210 26 6 0 0.062798 9.644541 2.768810 27 6 0 1.203580 9.323560 2.033313 28 6 0 1.350471 9.800567 0.738698 29 6 0 0.394053 10.599757 0.128393 30 6 0 -0.749461 10.926331 0.851612 31 6 0 -0.894100 10.448238 2.145015 32 1 0 4.024322 11.735868 5.972673 33 1 0 0.793158 12.501542 3.462178 34 1 0 0.850101 7.942047 5.352279 35 1 0 -2.242517 8.956706 4.125367 36 1 0 -2.739552 7.104375 8.979585 37 1 0 -0.985700 6.851875 10.484629 38 1 0 0.697480 5.832462 11.965092 39 1 0 3.163886 4.934796 8.549112 40 1 0 1.454616 5.937154 7.061527 41 1 0 1.972561 8.706196 2.480950 42 1 0 0.543244 10.955750 -0.885258 43 1 0 -1.529957 11.547879 0.425555 44 1 0 -0.974889 11.057118 4.874047 45 1 0 -0.276509 10.078924 6.177707 46 1 0 -0.498337 6.482905 3.651042 47 1 0 -2.273699 6.494707 3.601348 48 1 0 -1.346467 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241501 4.796023 0.000000 5 N 5.414211 3.858137 5.491421 2.827818 0.000000 6 N 5.917864 5.159320 6.045418 3.047661 1.349146 7 N 7.604111 5.268647 5.338157 4.416478 2.190414 8 N 2.553794 5.229296 7.394497 2.727036 4.351480 9 N 9.344855 12.619544 13.023648 8.918791 10.073964 10 C 7.198367 5.800437 5.913248 3.990467 2.080810 11 C 6.559031 3.966100 5.036994 3.753259 1.344743 12 C 4.052478 3.005783 5.794375 2.422953 1.442423 13 C 4.016682 2.878504 4.879944 1.405037 2.474874 14 C 2.853981 2.985704 5.900304 2.441653 3.831604 15 C 3.744800 3.802999 5.648878 2.946809 5.025138 16 C 1.735294 4.200160 7.172787 2.922469 4.250477 17 C 1.714943 6.302273 9.520394 4.940309 5.874667 18 C 2.541743 6.310377 8.754563 4.026057 5.293258 19 C 8.184123 11.505258 12.134603 7.885956 9.077213 20 C 3.979970 7.583783 9.424362 4.683585 5.987946 21 C 4.700469 8.667728 10.763045 5.996174 6.959757 22 C 6.075079 9.888220 11.539891 6.874588 7.862198 23 C 6.759611 10.151807 11.112339 6.676527 7.915690 24 C 6.290315 9.249860 9.821355 5.529435 7.076556 25 C 4.973016 7.936093 8.907131 4.400255 6.065381 26 C 5.254805 2.375982 3.627868 2.357662 2.958248 27 C 6.423555 3.626439 2.351181 2.647259 3.572711 28 C 7.602490 4.082157 1.346369 4.033698 4.571847 29 C 7.848437 3.620342 2.355929 4.946536 5.045936 30 C 6.926560 2.346919 3.614125 4.796945 4.628605 31 C 5.593915 1.355657 4.073110 3.684525 3.622367 32 H 7.993126 6.874643 6.524515 4.708023 3.122810 33 H 6.729309 3.345996 4.853455 4.245941 2.133529 34 H 4.077172 4.769227 5.746977 0.978843 3.236508 35 H 2.858950 2.265101 6.244393 3.361204 4.105494 36 H 2.451056 7.214415 10.600127 6.001665 6.793053 37 H 4.426902 8.677664 11.295157 6.499884 7.202854 38 H 6.776670 10.749585 12.580455 7.893377 8.701776 39 H 7.115666 9.692835 9.658209 5.725023 7.416810 40 H 4.911203 7.321485 7.915032 3.567309 5.592894 41 H 6.561677 4.514852 2.593004 2.248528 3.694362 42 H 8.887257 4.508549 2.599745 5.991396 6.008618 43 H 7.368473 2.559788 4.514127 5.766985 5.365401 44 H 4.108798 2.313036 6.128047 3.364909 2.072403 45 H 3.472708 3.844646 6.735642 2.717754 2.046474 46 H 4.221843 4.646619 5.538230 2.604047 5.144139 47 H 3.518539 4.379328 6.626874 3.933249 5.938434 48 H 4.646056 3.475219 4.927547 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428481 6.389499 0.000000 9 N 9.081459 11.159205 7.616898 0.000000 10 C 1.321597 1.358164 5.708824 9.847112 0.000000 11 C 2.203400 1.322040 5.621460 11.238756 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268465 4.342345 2.936242 9.932593 4.233660 14 C 4.599272 5.839085 2.466981 10.019227 5.691014 15 C 5.704420 6.833289 3.156347 10.327318 6.707203 16 C 4.710344 6.397639 1.304286 8.879957 5.967904 17 C 5.995927 8.001181 2.305011 7.760187 7.316395 18 C 5.206633 7.320430 1.376170 6.856126 6.510821 19 C 8.151970 10.289226 6.471224 1.163349 9.004529 20 C 5.574075 7.803841 2.454857 5.389471 6.796498 21 C 6.461068 8.718074 3.724410 4.831536 7.646991 22 C 7.173925 9.428369 4.867731 3.509041 8.249327 23 C 7.105559 9.309134 5.075067 2.592284 8.079731 24 C 6.307069 8.456148 4.238822 3.509310 7.275557 25 C 5.490944 7.664780 2.858260 4.832212 6.593703 26 C 3.957337 4.230388 4.394374 11.253223 4.541375 27 C 4.286125 4.257669 5.157090 11.402463 4.592518 28 C 5.350278 4.781249 6.512012 12.711432 5.402570 29 C 6.050922 5.254184 7.185997 13.809731 6.094684 30 C 5.823059 5.227682 6.663081 13.695348 6.055435 31 C 4.846159 4.735524 5.331356 12.482890 5.329177 32 H 2.100622 2.150663 6.334473 9.547272 1.081666 33 H 3.230931 2.150410 6.103753 12.181667 3.146733 34 H 3.242903 4.991462 1.871942 8.084206 4.357446 35 H 5.084450 6.085217 3.317764 10.924895 6.118984 36 H 6.859844 8.892861 3.349004 7.722094 8.169665 37 H 6.823207 9.041318 4.066002 5.637483 8.038969 38 H 7.994277 10.234698 5.828124 3.490079 9.040853 39 H 6.579680 8.605866 4.881070 3.490957 7.420425 40 H 5.109470 7.161645 2.511445 5.648274 6.179708 41 H 4.072355 4.328929 4.902364 10.586846 4.387620 42 H 6.988080 5.959734 8.262315 14.807611 6.902135 43 H 6.628168 5.917617 7.425745 14.614082 6.839530 44 H 3.262653 3.967573 4.052665 10.891576 4.125047 45 H 2.527283 4.201077 2.745477 9.134499 3.762564 46 H 5.591101 6.853010 2.959151 9.580236 6.575725 47 H 6.617682 7.836871 3.472866 10.541556 7.684961 48 H 6.028998 6.810045 4.157533 11.270979 6.880178 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413822 2.953151 2.505733 1.501883 2.481029 17 C 7.162692 4.732635 4.781313 3.914690 4.691844 18 C 6.619397 4.331688 4.226575 3.661960 4.345279 19 C 10.280557 8.883287 8.850662 8.888981 9.228021 20 C 7.320886 5.299321 5.225562 4.916104 5.463687 21 C 8.295176 6.323296 6.462118 6.129655 6.763747 22 C 9.166421 7.399310 7.522810 7.323884 7.871965 23 C 9.169133 7.597753 7.555084 7.514611 7.902889 24 C 8.297698 6.772562 6.532890 6.569572 6.831101 25 C 7.331442 5.582431 5.284253 5.209782 5.523502 26 C 3.187095 2.502823 1.520208 2.534754 3.001396 27 C 3.557428 3.558756 2.529379 3.631769 3.688131 28 C 4.185381 4.691571 3.804258 4.784194 4.697689 29 C 4.494188 5.048797 4.347016 5.135726 5.138180 30 C 4.200657 4.366720 3.844401 4.425716 4.666265 31 C 3.552009 3.092123 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552560 33 H 1.080664 2.847615 3.526452 4.801395 5.821315 34 H 4.364496 2.663455 1.921355 2.472201 3.049021 35 H 4.863115 2.745081 2.170145 1.093045 2.158209 36 H 8.081059 5.685936 5.840136 4.953269 5.697658 37 H 8.534698 6.468547 6.753674 6.299221 7.052490 38 H 9.997857 8.253979 8.482730 8.257849 8.857756 39 H 8.554377 7.242193 6.880388 7.045086 7.164572 40 H 6.797943 5.117162 4.578732 4.582196 4.736006 41 H 3.863579 3.802576 2.722951 3.875164 3.838180 42 H 5.318198 6.093943 5.431337 6.189486 6.109517 43 H 4.864084 5.049448 4.694522 5.099554 5.379662 44 H 2.727922 1.090509 2.193504 2.811187 4.225847 45 H 3.309905 1.091116 2.181704 2.753181 4.188163 46 H 5.988321 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202077 6.705111 27 C 4.868781 7.214312 6.515928 10.419088 7.308477 28 C 6.129098 8.515566 7.875229 11.751148 8.693061 29 C 6.577129 8.977056 8.523976 12.809309 9.494953 30 C 5.864783 8.201888 7.933823 12.641658 9.044854 31 C 4.514003 6.830158 6.574579 11.406432 7.713090 32 H 6.758556 7.926605 7.030991 8.800435 7.105316 33 H 5.676884 7.564096 7.156316 11.192943 8.008626 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889205 7.110277 6.236286 9.646882 6.839749 42 H 7.644922 10.048574 9.603941 13.824434 10.567570 43 H 6.510078 8.765699 8.639045 13.542101 9.826070 44 H 3.359339 5.080127 4.953224 9.799773 6.063437 45 H 2.559070 3.872510 3.486174 8.044691 4.415598 46 H 2.756284 4.797769 4.168815 8.517949 5.050223 47 H 2.702938 4.532670 4.420990 9.432995 5.596840 48 H 3.435156 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949209 7.849422 6.649558 27 C 8.626995 9.520601 9.268622 8.057421 6.989163 28 C 10.013292 10.904906 10.627500 9.395514 8.354350 29 C 10.780210 11.772959 11.622263 10.444059 9.319505 30 C 10.267463 11.363572 11.376868 10.291341 9.073665 31 C 8.911895 10.034653 10.110764 9.076597 7.823984 32 H 7.864956 8.296945 8.020478 7.270342 6.782644 33 H 9.012682 9.970498 10.030212 9.139633 8.090980 34 H 5.029861 5.920571 5.767982 4.661201 3.470825 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174318 8.951594 8.567901 7.305639 6.341104 42 H 11.858777 12.839066 12.658867 11.460852 10.359852 43 H 11.003303 12.152292 12.248396 11.207922 9.956677 44 H 7.009015 8.164341 8.485003 7.726772 6.498035 45 H 5.334359 6.431897 6.740053 6.042480 4.861826 46 H 6.414723 7.393658 7.255680 6.089235 4.861910 47 H 6.811118 7.960440 8.092359 7.110093 5.798273 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507455 5.412428 6.187839 6.973177 7.047667 33 H 3.029297 3.508515 3.875978 3.858781 3.417019 34 H 3.192591 3.612348 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062304 4.101964 36 H 7.271818 8.289981 9.586968 10.019021 9.199553 37 H 8.272375 9.073419 10.446801 11.099638 10.461932 38 H 9.975287 10.539646 11.924939 12.764271 12.310588 39 H 8.075291 8.096894 9.379060 10.520088 10.510199 40 H 5.840316 6.067430 7.410463 8.422173 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977528 4.907885 4.960284 4.030869 45 H 3.453172 4.465114 5.683957 6.108610 5.413785 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748959 5.679620 6.002479 5.433566 48 H 2.665093 3.207618 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363948 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985343 4.936063 0.000000 35 H 2.822178 7.099968 4.713916 3.478381 0.000000 36 H 7.829334 8.731681 8.488300 5.171524 5.219350 37 H 9.082477 8.325350 9.186833 5.558747 6.815433 38 H 10.966878 9.045837 10.806726 6.942834 8.936765 39 H 9.374313 7.323454 9.420876 4.961542 8.060675 40 H 7.073785 6.435377 7.515586 2.703066 5.604242 41 H 3.371247 5.057743 4.093709 3.176220 4.531418 42 H 3.392061 7.730310 4.620837 6.934222 6.071491 43 H 2.137772 7.852125 3.940484 6.552809 4.572803 44 H 2.797299 5.163312 2.684348 3.641835 2.564982 45 H 4.096391 4.613529 3.793068 2.552807 3.055595 46 H 4.260118 7.310132 6.158541 2.615643 3.063795 47 H 4.433351 8.529830 6.745891 3.862470 2.517341 48 H 3.079645 7.765034 5.621506 3.717315 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732050 9.991653 7.243294 5.377504 42 H 11.087154 12.184162 13.834860 11.494650 9.442897 43 H 9.714900 11.114569 13.068603 11.478554 9.188256 44 H 5.966042 7.011620 8.965309 8.253386 6.074669 45 H 4.771273 5.428294 7.243957 6.627362 4.575171 46 H 5.814004 6.860873 8.424754 6.308694 3.967780 47 H 5.432692 7.011852 8.900487 7.515385 5.117034 48 H 6.732079 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956895 4.509771 0.000000 45 H 4.539682 7.164237 6.067637 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925728 6.014429 4.911442 4.844894 48 H 3.563074 5.188435 4.586212 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677505003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133442210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000212 -0.000003016 -0.000001855 2 9 -0.000000615 -0.000001521 -0.000001089 3 9 0.000002137 0.000002639 0.000001289 4 8 0.000000568 0.000000943 0.000000033 5 7 -0.000002048 0.000000647 0.000000608 6 7 -0.000002128 0.000001410 0.000001463 7 7 -0.000002812 0.000001945 0.000001707 8 7 0.000000395 -0.000000874 -0.000000586 9 7 0.000000096 0.000001981 0.000001216 10 6 -0.000002758 0.000002369 0.000002000 11 6 -0.000002466 0.000001409 0.000001385 12 6 -0.000001396 -0.000000465 0.000000028 13 6 0.000000177 -0.000000122 -0.000000080 14 6 0.000000726 -0.000001377 -0.000000929 15 6 0.000002291 -0.000001078 -0.000001054 16 6 0.000000307 -0.000001731 -0.000001191 17 6 -0.000000393 -0.000002521 -0.000001620 18 6 0.000000022 -0.000001435 -0.000000820 19 6 0.000000183 0.000001364 0.000000897 20 6 0.000000034 -0.000000667 -0.000000374 21 6 -0.000000717 -0.000001025 -0.000000672 22 6 -0.000000571 -0.000000430 -0.000000145 23 6 -0.000000019 0.000000733 0.000000479 24 6 0.000000780 0.000001087 0.000000540 25 6 0.000000737 0.000000396 0.000000120 26 6 0.000000663 0.000000102 0.000000132 27 6 0.000001220 0.000001227 0.000000575 28 6 0.000001347 0.000001608 0.000000814 29 6 0.000001153 0.000000848 0.000000364 30 6 0.000000510 -0.000000230 -0.000000240 31 6 0.000000106 -0.000000455 -0.000000447 32 1 -0.000003004 0.000003042 0.000002460 33 1 -0.000002293 0.000000699 0.000000881 34 1 0.000000541 0.000000401 0.000000242 35 1 0.000000353 -0.000002028 -0.000001303 36 1 -0.000000647 -0.000003149 -0.000001872 37 1 -0.000001295 -0.000001870 -0.000000976 38 1 -0.000001219 -0.000000681 -0.000000211 39 1 0.000001375 0.000001916 0.000000999 40 1 0.000001314 0.000000711 0.000000204 41 1 0.000001472 0.000001817 0.000000955 42 1 0.000001358 0.000001139 0.000000517 43 1 0.000000146 -0.000000818 -0.000000539 44 1 -0.000001776 -0.000001047 -0.000000290 45 1 -0.000001682 -0.000000553 -0.000000034 46 1 0.000002722 -0.000000436 -0.000000765 47 1 0.000002720 -0.000001954 -0.000001733 48 1 0.000002600 -0.000000953 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000080 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -2.09D-11 DEPred=-1.26D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.09991951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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 0.000021 0.000004 NO Predicted change in Energy=-1.412451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984249 6.706263 2 9 0 -2.014386 10.796719 2.824215 3 9 0 2.463642 9.476472 0.054200 4 8 0 1.049204 8.394197 4.507267 5 7 0 1.083065 11.159944 5.095570 6 7 0 2.108611 10.875455 5.924736 7 7 0 2.701052 12.489806 4.454089 8 7 0 -0.529425 7.361500 6.476582 9 7 0 3.815003 4.264352 11.912642 10 6 0 3.051118 11.699782 5.501908 11 6 0 1.454265 12.114831 4.224516 12 6 0 -0.144478 10.404087 5.144579 13 6 0 -0.084110 9.167654 4.204793 14 6 0 -1.387660 8.321990 4.372565 15 6 0 -1.376612 7.099727 3.447347 16 6 0 -1.519677 7.874208 5.800051 17 6 0 -2.201420 7.296698 8.061924 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016111 4.736562 11.211094 20 6 0 0.111774 6.450664 8.664174 21 6 0 -0.089853 6.417348 10.052413 22 6 0 0.857277 5.852918 10.892012 23 6 0 2.034551 5.316109 10.349397 24 6 0 2.251882 5.351123 8.964619 25 6 0 1.295175 5.914861 8.134209 26 6 0 0.062802 9.644540 2.768816 27 6 0 1.203590 9.323563 2.033326 28 6 0 1.350488 9.800573 0.738713 29 6 0 0.394072 10.599761 0.128402 30 6 0 -0.749447 10.926331 0.851614 31 6 0 -0.894095 10.448235 2.145015 32 1 0 4.024331 11.735885 5.972604 33 1 0 0.793101 12.501573 3.462199 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242518 8.956702 4.125369 36 1 0 -2.739550 7.104381 8.979592 37 1 0 -0.985685 6.851902 10.484634 38 1 0 0.697494 5.832485 11.965096 39 1 0 3.163865 4.934754 8.549108 40 1 0 1.454596 5.937117 7.061524 41 1 0 1.972569 8.706202 2.480967 42 1 0 0.543269 10.955756 -0.885247 43 1 0 -1.529943 11.547876 0.425552 44 1 0 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6.302279 9.520392 4.940308 5.874672 18 C 2.541743 6.310384 8.754559 4.026057 5.293269 19 C 8.184123 11.505265 12.134589 7.885956 9.077232 20 C 3.979970 7.583790 9.424355 4.683586 5.987960 21 C 4.700469 8.667731 10.763032 5.996168 6.959759 22 C 6.075080 9.888223 11.539875 6.874584 7.862204 23 C 6.759610 10.151814 11.112328 6.676527 7.915708 24 C 6.290314 9.249871 9.821350 5.529441 7.076587 25 C 4.973015 7.936105 8.907128 4.400263 6.065411 26 C 5.254805 2.375983 3.627868 2.357660 2.958238 27 C 6.423556 3.626439 2.351181 2.647252 3.572697 28 C 7.602492 4.082157 1.346370 4.033691 4.571828 29 C 7.848442 3.620342 2.355929 4.946531 5.045916 30 C 6.926565 2.346919 3.614125 4.796942 4.628590 31 C 5.593918 1.355657 4.073110 3.684524 3.622356 32 H 7.993147 6.874627 6.524431 4.708022 3.122810 33 H 6.729288 3.345973 4.853494 4.245974 2.133529 34 H 4.077172 4.769233 5.746969 0.978843 3.236523 35 H 2.858949 2.265106 6.244400 3.361204 4.105493 36 H 2.451056 7.214422 10.600125 6.001664 6.793056 37 H 4.426902 8.677662 11.295140 6.499874 7.202844 38 H 6.776671 10.749587 12.580436 7.893369 8.701774 39 H 7.115665 9.692849 9.658209 5.725034 7.416849 40 H 4.911201 7.321499 7.915037 3.567326 5.592936 41 H 6.561676 4.514853 2.593004 2.248520 3.694349 42 H 8.887263 4.508548 2.599744 5.991391 6.008598 43 H 7.368480 2.559787 4.514127 5.766983 5.365386 44 H 4.108779 2.313053 6.128053 3.364909 2.072401 45 H 3.472713 3.844667 6.735632 2.717750 2.046475 46 H 4.221848 4.646618 5.538235 2.604043 5.144142 47 H 3.518547 4.379328 6.626883 3.933247 5.938436 48 H 4.646060 3.475215 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389522 0.000000 9 N 9.081490 11.159256 7.616898 0.000000 10 C 1.321597 1.358164 5.708850 9.847164 0.000000 11 C 2.203400 1.322040 5.621475 11.238789 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704415 6.833288 3.156345 10.327315 6.707199 16 C 4.710361 6.397649 1.304286 8.879957 5.967920 17 C 5.995951 8.001192 2.305011 7.760186 7.316419 18 C 5.206660 7.320452 1.376170 6.856126 6.510851 19 C 8.152002 10.289275 6.471223 1.163349 9.004580 20 C 5.574105 7.803872 2.454857 5.389471 6.796537 21 C 6.461089 8.718092 3.724409 4.831536 7.647019 22 C 7.173948 9.428395 4.867729 3.509041 8.249362 23 C 7.105591 9.309179 5.075066 2.592284 8.079779 24 C 6.307111 8.456207 4.238823 3.509310 7.275617 25 C 5.490987 7.664834 2.858261 4.832212 6.593759 26 C 3.957312 4.230372 4.394375 11.253221 4.541348 27 C 4.286083 4.257650 5.157088 11.402455 4.592476 28 C 5.350230 4.781215 6.512011 12.711422 5.402514 29 C 6.050879 5.254141 7.185998 13.809724 6.094629 30 C 5.823028 5.227641 6.663084 13.695346 6.055391 31 C 4.846138 4.735495 5.331359 12.482890 5.329147 32 H 2.100622 2.150663 6.334503 9.547338 1.081666 33 H 3.230931 2.150410 6.103764 12.181695 3.146732 34 H 3.242912 4.991487 1.871944 8.084206 4.357464 35 H 5.084453 6.085209 3.317764 10.924895 6.118981 36 H 6.859869 8.892870 3.349003 7.722092 8.169690 37 H 6.823218 9.041320 4.065999 5.637484 8.038985 38 H 7.994294 10.234715 5.828122 3.490079 9.040880 39 H 6.579728 8.605940 4.881071 3.490957 7.420495 40 H 5.109520 7.161711 2.511447 5.648274 6.179772 41 H 4.072310 4.328921 4.902360 10.586835 4.387581 42 H 6.988034 5.959686 8.262316 14.807602 6.902075 43 H 6.628141 5.917572 7.425749 14.614082 6.839487 44 H 3.262657 3.967569 4.052657 10.891568 4.125048 45 H 2.527291 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853017 2.959149 9.580233 6.575723 47 H 6.617683 7.836871 3.472864 10.541552 7.684961 48 H 6.028986 6.810037 4.157531 11.270975 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505734 1.501883 2.481029 17 C 7.162690 4.732629 4.781311 3.914690 4.691847 18 C 6.619407 4.331684 4.226574 3.661960 4.345279 19 C 10.280588 8.883286 8.850661 8.888980 9.228018 20 C 7.320904 5.299318 5.225561 4.916104 5.463686 21 C 8.295179 6.323283 6.462111 6.129652 6.763748 22 C 9.166431 7.399300 7.522804 7.323882 7.871965 23 C 9.169161 7.597751 7.555083 7.514610 7.902887 24 C 8.297741 6.772569 6.532895 6.569572 6.831096 25 C 7.331483 5.582440 5.284259 5.209783 5.523497 26 C 3.187094 2.502824 1.520208 2.534757 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784198 4.697695 29 C 4.494173 5.048797 4.347016 5.135731 5.138186 30 C 4.200637 4.366724 3.844402 4.425721 4.666269 31 C 3.551993 3.092128 2.557078 3.118735 3.625107 32 H 3.131238 4.454018 5.157543 6.595790 7.552553 33 H 1.080664 2.847614 3.526466 4.801396 5.821324 34 H 4.364522 2.663457 1.921355 2.472200 3.049017 35 H 4.863107 2.745084 2.170146 1.093045 2.158209 36 H 8.081054 5.685928 5.840134 4.953269 5.697663 37 H 8.534685 6.468526 6.753662 6.299217 7.052493 38 H 9.997857 8.253964 8.482721 8.257846 8.857757 39 H 8.554434 7.242207 6.880397 7.045088 7.164566 40 H 6.797997 5.117181 4.578744 4.582198 4.735998 41 H 3.863593 3.802569 2.722948 3.875165 3.838185 42 H 5.318181 6.093943 5.431337 6.189491 6.109523 43 H 4.864058 5.049454 4.694524 5.099559 5.379664 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172283 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868782 7.214310 6.515925 10.419081 7.308472 28 C 6.129100 8.515565 7.875226 11.751139 8.693057 29 C 6.577133 8.977058 8.523976 12.809303 9.494952 30 C 5.864788 8.201892 7.933825 12.641657 9.044855 31 C 4.514007 6.830161 6.574581 11.406433 7.713092 32 H 6.758575 7.926639 7.031030 8.800500 7.105365 33 H 5.676883 7.564083 7.156318 11.192968 8.008636 34 H 2.412663 4.131636 3.108427 7.020854 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889204 7.110272 6.236280 9.646872 6.839741 42 H 7.644926 10.048577 9.603941 13.824427 10.567568 43 H 6.510083 8.765704 8.639049 13.542102 9.826073 44 H 3.359328 5.080108 4.953211 9.799765 6.063425 45 H 2.559078 3.872509 3.486172 8.044683 4.415594 46 H 2.756284 4.797773 4.168816 8.517945 5.050223 47 H 2.702938 4.532676 4.420992 9.432992 5.596840 48 H 3.435155 5.726845 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949208 7.849425 6.649563 27 C 8.626984 9.520590 9.268615 8.057421 6.989164 28 C 10.013281 10.904894 10.627492 9.395512 8.354350 29 C 10.780202 11.772951 11.622258 10.444060 9.319507 30 C 10.267458 11.363568 11.376868 10.291345 9.073670 31 C 8.911891 10.034650 10.110765 9.076603 7.823990 32 H 7.864997 8.296993 8.020540 7.270413 6.782709 33 H 9.012676 9.970499 10.030234 9.139672 8.091015 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290419 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567891 7.305636 6.341103 42 H 11.858769 12.839057 12.658861 11.460852 10.359854 43 H 11.003301 12.152290 12.248397 11.207927 9.956683 44 H 7.008993 8.164322 8.484994 7.726772 6.498036 45 H 5.334343 6.431883 6.740046 6.042481 4.861830 46 H 6.414724 7.393658 7.255677 6.089229 4.861905 47 H 6.811123 7.960444 8.092357 7.110085 5.798265 48 H 7.818086 8.910454 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507422 5.412374 6.187769 6.973109 7.047615 33 H 3.029316 3.508550 3.876010 3.858797 3.417016 34 H 3.192590 3.612342 4.998953 5.878804 5.632099 35 H 2.761858 4.048073 5.009117 5.062311 4.101972 36 H 7.271817 8.289978 9.586968 10.019023 9.199556 37 H 8.272364 9.073403 10.446786 11.099627 10.461924 38 H 9.975278 10.539631 11.924923 12.764259 12.310580 39 H 8.075299 8.096898 9.379062 10.520093 10.510206 40 H 5.840327 6.067438 7.410470 8.422181 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977532 4.907892 4.960296 4.030884 45 H 3.453173 4.465107 5.683951 6.108611 5.413792 46 H 3.330037 3.685500 4.786099 5.491258 5.257748 47 H 4.009215 4.748965 5.679627 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363913 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985358 4.936091 0.000000 35 H 2.822184 7.099967 4.713904 3.478381 0.000000 36 H 7.829336 8.731717 8.488282 5.171524 5.219350 37 H 9.082469 8.325380 9.186809 5.558738 6.815428 38 H 10.966873 9.045879 10.806717 6.942827 8.936762 39 H 9.374323 7.323535 9.420930 4.961551 8.060677 40 H 7.073797 6.435448 7.515637 2.703081 5.604244 41 H 3.371247 5.057690 4.093752 3.176211 4.531421 42 H 3.392062 7.730234 4.620850 6.934217 6.071499 43 H 2.137771 7.852076 3.940469 6.552809 4.572810 44 H 2.797312 5.163314 2.684335 3.641833 2.564977 45 H 4.096400 4.613536 3.793062 2.552805 3.055608 46 H 4.260118 7.310127 6.158559 2.615638 3.063795 47 H 4.433354 8.529829 6.745894 3.862467 2.517341 48 H 3.079645 7.765016 5.621516 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732032 9.991635 7.243297 5.377512 42 H 11.087157 12.184150 13.834848 11.494653 9.442904 43 H 9.714906 11.114564 13.068598 11.478562 9.188265 44 H 5.966022 7.011589 8.965284 8.253395 6.074679 45 H 4.771271 5.428272 7.243938 6.627369 4.575185 46 H 5.814010 6.860877 8.424756 6.308685 3.967770 47 H 5.432701 7.011861 8.900493 7.515374 5.117019 48 H 6.732083 8.111646 9.907445 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956908 4.509787 0.000000 45 H 4.539669 7.164237 6.067648 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400524 47 H 4.916986 6.925736 6.014433 4.911437 4.844902 48 H 3.563082 5.188443 4.586213 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677146853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133083788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3594 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1715 1447. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000196 -0.000003029 -0.000001895 2 9 -0.000000370 -0.000001677 -0.000000738 3 9 0.000002086 0.000002628 0.000001311 4 8 0.000000705 0.000000531 0.000000719 5 7 -0.000002129 0.000000675 0.000001058 6 7 -0.000002326 0.000001415 0.000001186 7 7 -0.000002787 0.000002304 0.000002211 8 7 0.000000525 -0.000000923 -0.000000708 9 7 0.000000151 0.000001958 0.000001240 10 6 -0.000002653 0.000002367 0.000001761 11 6 -0.000002202 0.000000927 0.000000874 12 6 -0.000001498 -0.000000269 0.000000012 13 6 0.000000113 -0.000000216 -0.000000156 14 6 0.000000790 -0.000001226 -0.000000996 15 6 0.000002306 -0.000001211 -0.000001231 16 6 0.000000388 -0.000001483 -0.000001027 17 6 -0.000000357 -0.000002571 -0.000001502 18 6 -0.000000029 -0.000001334 -0.000000933 19 6 0.000000036 0.000001424 0.000000856 20 6 0.000000026 -0.000000698 -0.000000474 21 6 -0.000000674 -0.000001090 -0.000000436 22 6 -0.000000779 -0.000000338 -0.000000102 23 6 0.000000166 0.000000663 0.000000368 24 6 0.000000829 0.000001089 0.000000558 25 6 0.000000799 0.000000411 0.000000122 26 6 0.000000312 0.000000280 -0.000000091 27 6 0.000001179 0.000001290 0.000000566 28 6 0.000001588 0.000001564 0.000000673 29 6 0.000001077 0.000000882 0.000000351 30 6 0.000000422 -0.000000212 -0.000000214 31 6 0.000000159 -0.000000587 -0.000000295 32 1 -0.000003042 0.000003046 0.000002500 33 1 -0.000002332 0.000000694 0.000000812 34 1 0.000000559 0.000000504 0.000000151 35 1 0.000000346 -0.000001919 -0.000001360 36 1 -0.000000737 -0.000003142 -0.000001900 37 1 -0.000001293 -0.000001902 -0.000000964 38 1 -0.000001241 -0.000000687 -0.000000217 39 1 0.000001373 0.000001935 0.000000968 40 1 0.000001343 0.000000698 0.000000208 41 1 0.000001436 0.000001875 0.000000872 42 1 0.000001376 0.000001153 0.000000454 43 1 0.000000169 -0.000000813 -0.000000549 44 1 -0.000001903 -0.000000988 -0.000000373 45 1 -0.000001739 -0.000000713 -0.000000130 46 1 0.000002699 -0.000000425 -0.000000757 47 1 0.000002734 -0.000001899 -0.000001705 48 1 0.000002595 -0.000000960 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000087 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= 3.68D-11 DEPred=-1.41D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.89082445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000016 0.000004 NO Predicted change in Energy=-1.131296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706258 2 9 0 -2.014386 10.796721 2.824225 3 9 0 2.463622 9.476467 0.054180 4 8 0 1.049206 8.394199 4.507265 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108600 10.875450 5.924764 7 7 0 2.701077 12.489785 4.454113 8 7 0 -0.529423 7.361505 6.476580 9 7 0 3.815006 4.264364 11.912644 10 6 0 3.051120 11.699768 5.501946 11 6 0 1.454293 12.114811 4.224517 12 6 0 -0.144478 10.404089 5.144573 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736572 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089858 6.417342 10.052411 22 6 0 0.857273 5.852914 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251891 5.351142 8.964621 25 6 0 1.295183 5.914877 8.134210 26 6 0 0.062799 9.644540 2.768811 27 6 0 1.203582 9.323561 2.033314 28 6 0 1.350474 9.800570 0.738700 29 6 0 0.394055 10.599760 0.128395 30 6 0 -0.749459 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024323 11.735871 5.972661 33 1 0 0.793146 12.501549 3.462183 34 1 0 0.850102 7.942045 5.352279 35 1 0 -2.242516 8.956704 4.125366 36 1 0 -2.739552 7.104377 8.979586 37 1 0 -0.985695 6.851886 10.484630 38 1 0 0.697485 5.832473 11.965093 39 1 0 3.163879 4.934782 8.549112 40 1 0 1.454610 5.937141 7.061526 41 1 0 1.972564 8.706198 2.480951 42 1 0 0.543247 10.955754 -0.885255 43 1 0 -1.529956 11.547879 0.425557 44 1 0 -0.974891 11.057114 4.874048 45 1 0 -0.276507 10.078922 6.177708 46 1 0 -0.498336 6.482903 3.651042 47 1 0 -2.273697 6.494705 3.601347 48 1 0 -1.346464 7.412724 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241501 4.796024 0.000000 5 N 5.414210 3.858134 5.491417 2.827820 0.000000 6 N 5.917866 5.159317 6.045407 3.047658 1.349146 7 N 7.604110 5.268642 5.338153 4.416483 2.190414 8 N 2.553794 5.229295 7.394498 2.727036 4.351482 9 N 9.344855 12.619543 13.023649 8.918790 10.073967 10 C 7.198368 5.800433 5.913237 3.990468 2.080810 11 C 6.559028 3.966096 5.036995 3.753265 1.344743 12 C 4.052475 3.005783 5.794374 2.422953 1.442423 13 C 4.016681 2.878504 4.879944 1.405037 2.474874 14 C 2.853982 2.985703 5.900305 2.441653 3.831604 15 C 3.744801 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200159 7.172788 2.922469 4.250478 17 C 1.714943 6.302270 9.520394 4.940308 5.874666 18 C 2.541743 6.310375 8.754564 4.026056 5.293259 19 C 8.184123 11.505257 12.134604 7.885956 9.077216 20 C 3.979970 7.583781 9.424363 4.683585 5.987948 21 C 4.700469 8.667724 10.763044 5.996171 6.959755 22 C 6.075079 9.888216 11.539890 6.874586 7.862196 23 C 6.759611 10.151805 11.112340 6.676526 7.915693 24 C 6.290315 9.249861 9.821359 5.529437 7.076564 25 C 4.973016 7.936094 8.907135 4.400257 6.065389 26 C 5.254804 2.375982 3.627868 2.357663 2.958246 27 C 6.423556 3.626439 2.351181 2.647259 3.572709 28 C 7.602490 4.082157 1.346369 4.033698 4.571843 29 C 7.848436 3.620342 2.355929 4.946536 5.045931 30 C 6.926559 2.346919 3.614125 4.796945 4.628601 31 C 5.593913 1.355657 4.073110 3.684526 3.622364 32 H 7.993128 6.874638 6.524500 4.708022 3.122810 33 H 6.729303 3.345992 4.853462 4.245949 2.133529 34 H 4.077172 4.769227 5.746978 0.978843 3.236511 35 H 2.858950 2.265100 6.244393 3.361204 4.105493 36 H 2.451056 7.214413 10.600128 6.001665 6.793051 37 H 4.426902 8.677658 11.295154 6.499880 7.202847 38 H 6.776670 10.749581 12.580453 7.893374 8.701772 39 H 7.115666 9.692837 9.658216 5.725027 7.416821 40 H 4.911202 7.321487 7.915039 3.567315 5.592907 41 H 6.561678 4.514852 2.593004 2.248529 3.694360 42 H 8.887256 4.508549 2.599745 5.991397 6.008614 43 H 7.368471 2.559788 4.514127 5.766985 5.365397 44 H 4.108793 2.313035 6.128046 3.364909 2.072402 45 H 3.472707 3.844647 6.735641 2.717753 2.046474 46 H 4.221844 4.646618 5.538234 2.604046 5.144140 47 H 3.518542 4.379327 6.626876 3.933249 5.938434 48 H 4.646057 3.475219 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389504 0.000000 9 N 9.081464 11.159215 7.616898 0.000000 10 C 1.321597 1.358164 5.708829 9.847122 0.000000 11 C 2.203400 1.322040 5.621463 11.238762 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342346 2.936242 9.932592 4.233659 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156346 10.327317 6.707202 16 C 4.710346 6.397641 1.304286 8.879957 5.967907 17 C 5.995930 8.001182 2.305011 7.760187 7.316398 18 C 5.206637 7.320434 1.376170 6.856126 6.510826 19 C 8.151976 10.289235 6.471224 1.163349 9.004539 20 C 5.574080 7.803846 2.454857 5.389471 6.796505 21 C 6.461069 8.718074 3.724410 4.831536 7.646992 22 C 7.173927 9.428371 4.867730 3.509041 8.249331 23 C 7.105564 9.309143 5.075066 2.592284 8.079740 24 C 6.307079 8.456162 4.238822 3.509310 7.275572 25 C 5.490954 7.664793 2.858260 4.832212 6.593716 26 C 3.957332 4.230387 4.394374 11.253223 4.541370 27 C 4.286117 4.257667 5.157091 11.402464 4.592511 28 C 5.350269 4.781244 6.512013 12.711433 5.402560 29 C 6.050913 5.254177 7.185997 13.809731 6.094674 30 C 5.823052 5.227675 6.663081 13.695348 6.055426 31 C 4.846154 4.735519 5.331355 12.482889 5.329171 32 H 2.100622 2.150663 6.334478 9.547284 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242903 4.991468 1.871942 8.084206 4.357449 35 H 5.084450 6.085216 3.317764 10.924895 6.118983 36 H 6.859847 8.892860 3.349004 7.722093 8.169668 37 H 6.823203 9.041312 4.066001 5.637483 8.038966 38 H 7.994276 10.234696 5.828123 3.490079 9.040853 39 H 6.579693 8.605886 4.881070 3.490957 7.420443 40 H 5.109484 7.161664 2.511446 5.648274 6.179726 41 H 4.072347 4.328929 4.902366 10.586847 4.387614 42 H 6.988071 5.959726 8.262316 14.807611 6.902124 43 H 6.628162 5.917609 7.425744 14.614082 6.839521 44 H 3.262655 3.967572 4.052663 10.891574 4.125047 45 H 2.527286 4.201077 2.745477 9.134498 3.762565 46 H 5.591099 6.853013 2.959150 9.580235 6.575725 47 H 6.617682 7.836872 3.472866 10.541555 7.684961 48 H 6.028995 6.810044 4.157532 11.270977 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732632 4.781312 3.914690 4.691845 18 C 6.619398 4.331686 4.226574 3.661960 4.345279 19 C 10.280563 8.883287 8.850661 8.888981 9.228020 20 C 7.320889 5.299320 5.225562 4.916104 5.463686 21 C 8.295173 6.323291 6.462115 6.129654 6.763748 22 C 9.166420 7.399306 7.522808 7.323883 7.871965 23 C 9.169138 7.597752 7.555083 7.514611 7.902888 24 C 8.297709 6.772565 6.532891 6.569572 6.831099 25 C 7.331452 5.582435 5.284255 5.209782 5.523500 26 C 3.187095 2.502823 1.520208 2.534754 3.001397 27 C 3.557430 3.558756 2.529379 3.631770 3.688132 28 C 4.185381 4.691570 3.804258 4.784194 4.697691 29 C 4.494185 5.048796 4.347016 5.135726 5.138182 30 C 4.200653 4.366719 3.844401 4.425716 4.666266 31 C 3.552006 3.092123 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552558 33 H 1.080664 2.847615 3.526456 4.801396 5.821318 34 H 4.364502 2.663456 1.921355 2.472201 3.049020 35 H 4.863114 2.745081 2.170145 1.093045 2.158209 36 H 8.081056 5.685933 5.840135 4.953269 5.697660 37 H 8.534690 6.468540 6.753669 6.299219 7.052491 38 H 9.997853 8.253973 8.482727 8.257848 8.857757 39 H 8.554392 7.242198 6.880391 7.045087 7.164570 40 H 6.797958 5.117169 4.578736 4.582197 4.736003 41 H 3.863583 3.802576 2.722951 3.875165 3.838182 42 H 5.318195 6.093942 5.431337 6.189487 6.109519 43 H 4.864078 5.049447 4.694522 5.099554 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988324 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515928 10.419089 7.308478 28 C 6.129099 8.515566 7.875229 11.751148 8.693062 29 C 6.577129 8.977055 8.523976 12.809309 9.494953 30 C 5.864783 8.201887 7.933822 12.641658 9.044853 31 C 4.514002 6.830157 6.574578 11.406431 7.713089 32 H 6.758559 7.926610 7.030998 8.800447 7.105324 33 H 5.676883 7.564092 7.156315 11.192948 8.008628 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110278 6.236287 9.646883 6.839750 42 H 7.644922 10.048574 9.603941 13.824435 10.567570 43 H 6.510077 8.765697 8.639044 13.542101 9.826069 44 H 3.359336 5.080122 4.953221 9.799772 6.063434 45 H 2.559070 3.872508 3.486172 8.044690 4.415597 46 H 2.756284 4.797770 4.168815 8.517947 5.050223 47 H 2.702938 4.532672 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849424 6.649560 27 C 8.626993 9.520600 9.268622 8.057424 6.989166 28 C 10.013291 10.904904 10.627501 9.395517 8.354353 29 C 10.780207 11.772957 11.622263 10.444062 9.319507 30 C 10.267460 11.363570 11.376868 10.291343 9.073667 31 C 8.911891 10.034650 10.110763 9.076599 7.823985 32 H 7.864960 8.296950 8.020489 7.270358 6.782659 33 H 9.012678 9.970496 10.030216 9.139643 8.090990 34 H 5.029859 5.920569 5.767981 4.661202 3.470827 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174317 8.951594 8.567902 7.305642 6.341108 42 H 11.858775 12.839064 12.658867 11.460855 10.359855 43 H 11.003300 12.152289 12.248396 11.207923 9.956679 44 H 7.009009 8.164336 8.485001 7.726773 6.498037 45 H 5.334353 6.431893 6.740052 6.042482 4.861828 46 H 6.414723 7.393658 7.255679 6.089232 4.861908 47 H 6.811120 7.960442 8.092359 7.110091 5.798271 48 H 7.818086 8.910454 8.888921 7.764452 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507448 5.412418 6.187827 6.973165 7.047657 33 H 3.029302 3.508523 3.875985 3.858785 3.417018 34 H 3.192592 3.612349 4.998960 5.878809 5.632100 35 H 2.761854 4.048069 5.009111 5.062303 4.101964 36 H 7.271817 8.289981 9.586968 10.019021 9.199551 37 H 8.272371 9.073415 10.446797 11.099634 10.461927 38 H 9.975284 10.539643 11.924936 12.764267 12.310584 39 H 8.075295 8.096899 9.379065 10.520093 10.510203 40 H 5.840321 6.067436 7.410469 8.422179 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977527 4.907884 4.960283 4.030869 45 H 3.453171 4.465113 5.683955 6.108609 5.413785 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363941 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985346 4.936070 0.000000 35 H 2.822177 7.099967 4.713914 3.478381 0.000000 36 H 7.829332 8.731686 8.488295 5.171524 5.219350 37 H 9.082472 8.325350 9.186823 5.558743 6.815431 38 H 10.966875 9.045840 10.806720 6.942831 8.936764 39 H 9.374317 7.323475 9.420890 4.961545 8.060676 40 H 7.073789 6.435396 7.515601 2.703071 5.604243 41 H 3.371247 5.057734 4.093718 3.176221 4.531418 42 H 3.392061 7.730296 4.620839 6.934222 6.071491 43 H 2.137772 7.852115 3.940481 6.552809 4.572802 44 H 2.797298 5.163312 2.684345 3.641835 2.564980 45 H 4.096391 4.613531 3.793067 2.552807 3.055597 46 H 4.260119 7.310131 6.158546 2.615642 3.063795 47 H 4.433351 8.529830 6.745892 3.862470 2.517341 48 H 3.079645 7.765030 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732048 9.991651 7.243300 5.377511 42 H 11.087153 12.184157 13.834857 11.494655 9.442902 43 H 9.714898 11.114564 13.068598 11.478558 9.188259 44 H 5.966037 7.011611 8.965302 8.253391 6.074674 45 H 4.771271 5.428286 7.243951 6.627366 4.575177 46 H 5.814006 6.860874 8.424755 6.308690 3.967777 47 H 5.432695 7.011855 8.900490 7.515382 5.117029 48 H 6.732080 8.111645 9.907445 8.018075 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956894 4.509770 0.000000 45 H 4.539681 7.164236 6.067636 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925729 6.014429 4.911440 4.844895 48 H 3.563075 5.188437 4.586213 4.420223 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678272146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134209242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3243 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000207 -0.000003002 -0.000001874 2 9 -0.000000626 -0.000001506 -0.000001140 3 9 0.000002131 0.000002641 0.000001291 4 8 0.000000557 0.000000964 0.000000010 5 7 -0.000001943 0.000000581 0.000000634 6 7 -0.000002264 0.000001477 0.000001455 7 7 -0.000002753 0.000001961 0.000001721 8 7 0.000000396 -0.000000849 -0.000000618 9 7 0.000000146 0.000001953 0.000001262 10 6 -0.000002730 0.000002338 0.000001958 11 6 -0.000002587 0.000001398 0.000001398 12 6 -0.000001344 -0.000000392 0.000000052 13 6 0.000000113 -0.000000117 -0.000000079 14 6 0.000000736 -0.000001376 -0.000000925 15 6 0.000002279 -0.000001115 -0.000001078 16 6 0.000000310 -0.000001754 -0.000001171 17 6 -0.000000387 -0.000002525 -0.000001598 18 6 0.000000024 -0.000001441 -0.000000840 19 6 -0.000000048 0.000001495 0.000000699 20 6 0.000000035 -0.000000660 -0.000000417 21 6 -0.000000699 -0.000001055 -0.000000577 22 6 -0.000000482 -0.000000466 -0.000000187 23 6 0.000000097 0.000000672 0.000000531 24 6 0.000000763 0.000001077 0.000000695 25 6 0.000000791 0.000000384 0.000000118 26 6 0.000000743 0.000000069 0.000000105 27 6 0.000001146 0.000001227 0.000000650 28 6 0.000001395 0.000001587 0.000000799 29 6 0.000001147 0.000000853 0.000000359 30 6 0.000000461 -0.000000222 -0.000000206 31 6 0.000000127 -0.000000464 -0.000000434 32 1 -0.000002987 0.000003037 0.000002474 33 1 -0.000002291 0.000000709 0.000000879 34 1 0.000000523 0.000000431 0.000000201 35 1 0.000000371 -0.000002049 -0.000001288 36 1 -0.000000673 -0.000003145 -0.000001860 37 1 -0.000001309 -0.000001865 -0.000000977 38 1 -0.000001235 -0.000000670 -0.000000236 39 1 0.000001347 0.000001931 0.000000982 40 1 0.000001309 0.000000707 0.000000201 41 1 0.000001475 0.000001817 0.000000956 42 1 0.000001363 0.000001143 0.000000502 43 1 0.000000148 -0.000000814 -0.000000549 44 1 -0.000001737 -0.000001065 -0.000000251 45 1 -0.000001672 -0.000000560 -0.000000054 46 1 0.000002718 -0.000000431 -0.000000763 47 1 0.000002724 -0.000001950 -0.000001732 48 1 0.000002598 -0.000000955 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000095 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= 1.46D-11 DEPred=-1.13D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.10616423D-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= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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-0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00001 0.00001 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58913 -0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.577937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706264 2 9 0 -2.014386 10.796717 2.824215 3 9 0 2.463646 9.476476 0.054203 4 8 0 1.049204 8.394196 4.507267 5 7 0 1.083064 11.159945 5.095569 6 7 0 2.108614 10.875454 5.924730 7 7 0 2.701046 12.489812 4.454086 8 7 0 -0.529426 7.361498 6.476581 9 7 0 3.815001 4.264350 11.912642 10 6 0 3.051118 11.699784 5.501900 11 6 0 1.454258 12.114836 4.224517 12 6 0 -0.144478 10.404086 5.144580 13 6 0 -0.084110 9.167653 4.204794 14 6 0 -1.387660 8.321988 4.372565 15 6 0 -1.376610 7.099725 3.447347 16 6 0 -1.519677 7.874207 5.800051 17 6 0 -2.201420 7.296700 8.061925 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016109 4.736560 11.211094 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089851 6.417352 10.052414 22 6 0 0.857279 5.852921 10.892013 23 6 0 2.034550 5.316107 10.349397 24 6 0 2.251880 5.351117 8.964619 25 6 0 1.295172 5.914855 8.134209 26 6 0 0.062803 9.644540 2.768817 27 6 0 1.203592 9.323565 2.033327 28 6 0 1.350491 9.800575 0.738715 29 6 0 0.394075 10.599762 0.128404 30 6 0 -0.749446 10.926331 0.851614 31 6 0 -0.894094 10.448235 2.145016 32 1 0 4.024333 11.735886 5.972592 33 1 0 0.793090 12.501579 3.462204 34 1 0 0.850100 7.942038 5.352279 35 1 0 -2.242518 8.956700 4.125369 36 1 0 -2.739549 7.104384 8.979593 37 1 0 -0.985681 6.851910 10.484635 38 1 0 0.697497 5.832491 11.965097 39 1 0 3.163860 4.934744 8.549108 40 1 0 1.454592 5.937109 7.061524 41 1 0 1.972571 8.706204 2.480969 42 1 0 0.543273 10.955758 -0.885245 43 1 0 -1.529941 11.547876 0.425552 44 1 0 -0.974898 11.057104 4.874065 45 1 0 -0.276493 10.078916 6.177717 46 1 0 -0.498334 6.482902 3.651044 47 1 0 -2.273695 6.494702 3.601348 48 1 0 -1.346462 7.412723 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241505 4.796014 0.000000 5 N 5.414210 3.858132 5.491398 2.827828 0.000000 6 N 5.917883 5.159314 6.045352 3.047653 1.349146 7 N 7.604110 5.268620 5.338120 4.416501 2.190414 8 N 2.553794 5.229304 7.394495 2.727038 4.351496 9 N 9.344855 12.619552 13.023632 8.918791 10.073986 10 C 7.198381 5.800419 5.913174 3.990472 2.080810 11 C 6.559019 3.966078 5.036996 3.753289 1.344743 12 C 4.052470 3.005797 5.794369 2.422953 1.442423 13 C 4.016679 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985709 5.900309 2.441652 3.831606 15 C 3.744806 3.802999 5.648888 2.946805 5.025138 16 C 1.735294 4.200167 7.172788 2.922470 4.250485 17 C 1.714943 6.302278 9.520392 4.940308 5.874671 18 C 2.541743 6.310384 8.754559 4.026057 5.293270 19 C 8.184123 11.505266 12.134588 7.885957 9.077234 20 C 3.979970 7.583790 9.424354 4.683586 5.987962 21 C 4.700469 8.667730 10.763030 5.996167 6.959758 22 C 6.075080 9.888222 11.539874 6.874583 7.862203 23 C 6.759610 10.151815 11.112327 6.676527 7.915711 24 C 6.290314 9.249873 9.821351 5.529443 7.076592 25 C 4.973015 7.936106 8.907130 4.400265 6.065417 26 C 5.254805 2.375983 3.627868 2.357659 2.958236 27 C 6.423556 3.626439 2.351181 2.647251 3.572694 28 C 7.602492 4.082157 1.346370 4.033690 4.571824 29 C 7.848442 3.620342 2.355929 4.946530 5.045913 30 C 6.926565 2.346918 3.614125 4.796941 4.628587 31 C 5.593918 1.355657 4.073110 3.684524 3.622354 32 H 7.993149 6.874623 6.524416 4.708021 3.122810 33 H 6.729282 3.345970 4.853502 4.245980 2.133530 34 H 4.077172 4.769233 5.746968 0.978843 3.236525 35 H 2.858949 2.265107 6.244400 3.361204 4.105493 36 H 2.451057 7.214421 10.600125 6.001664 6.793054 37 H 4.426903 8.677660 11.295137 6.499872 7.202840 38 H 6.776671 10.749585 12.580433 7.893368 8.701772 39 H 7.115665 9.692851 9.658211 5.725038 7.416857 40 H 4.911201 7.321502 7.915040 3.567330 5.592945 41 H 6.561676 4.514853 2.593004 2.248519 3.694347 42 H 8.887263 4.508548 2.599744 5.991390 6.008594 43 H 7.368479 2.559787 4.514127 5.766982 5.365384 44 H 4.108774 2.313056 6.128054 3.364909 2.072401 45 H 3.472712 3.844670 6.735630 2.717749 2.046475 46 H 4.221849 4.646618 5.538237 2.604042 5.144142 47 H 3.518550 4.379328 6.626885 3.933247 5.938436 48 H 4.646061 3.475215 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428508 6.389526 0.000000 9 N 9.081495 11.159264 7.616897 0.000000 10 C 1.321597 1.358164 5.708855 9.847172 0.000000 11 C 2.203400 1.322040 5.621478 11.238794 2.086609 12 C 2.430482 3.595002 3.343614 9.958940 3.466748 13 C 3.268456 4.342347 2.936243 9.932592 4.233654 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833289 3.156344 10.327314 6.707198 16 C 4.710363 6.397650 1.304286 8.879957 5.967922 17 C 5.995954 8.001192 2.305011 7.760186 7.316422 18 C 5.206664 7.320455 1.376170 6.856125 6.510856 19 C 8.152007 10.289282 6.471223 1.163349 9.004588 20 C 5.574110 7.803877 2.454857 5.389471 6.796543 21 C 6.461091 8.718094 3.724408 4.831536 7.647022 22 C 7.173951 9.428398 4.867729 3.509040 8.249366 23 C 7.105596 9.309186 5.075066 2.592284 8.079787 24 C 6.307119 8.456218 4.238823 3.509309 7.275628 25 C 5.490995 7.664844 2.858261 4.832211 6.593769 26 C 3.957307 4.230370 4.394375 11.253221 4.541343 27 C 4.286075 4.257647 5.157088 11.402455 4.592469 28 C 5.350221 4.781210 6.512011 12.711421 5.402505 29 C 6.050871 5.254134 7.185998 13.809723 6.094619 30 C 5.823022 5.227635 6.663085 13.695346 6.055383 31 C 4.846133 4.735491 5.331359 12.482890 5.329141 32 H 2.100622 2.150663 6.334508 9.547349 1.081666 33 H 3.230931 2.150410 6.103766 12.181699 3.146732 34 H 3.242913 4.991492 1.871944 8.084206 4.357467 35 H 5.084453 6.085208 3.317764 10.924894 6.118981 36 H 6.859872 8.892869 3.349003 7.722092 8.169693 37 H 6.823218 9.041317 4.065999 5.637483 8.038985 38 H 7.994295 10.234716 5.828122 3.490079 9.040883 39 H 6.579737 8.605954 4.881072 3.490956 7.420509 40 H 5.109530 7.161725 2.511448 5.648274 6.179785 41 H 4.072302 4.328921 4.902360 10.586834 4.387574 42 H 6.988026 5.959678 8.262317 14.807602 6.902064 43 H 6.628136 5.917565 7.425749 14.614082 6.839480 44 H 3.262658 3.967568 4.052655 10.891566 4.125048 45 H 2.527292 4.201078 2.745480 9.134488 3.762570 46 H 5.591094 6.853019 2.959148 9.580231 6.575723 47 H 6.617683 7.836872 3.472863 10.541552 7.684960 48 H 6.028983 6.810036 4.157531 11.270974 6.880162 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505734 1.501883 2.481029 17 C 7.162689 4.732626 4.781310 3.914690 4.691848 18 C 6.619408 4.331683 4.226573 3.661960 4.345280 19 C 10.280593 8.883285 8.850661 8.888980 9.228018 20 C 7.320907 5.299317 5.225561 4.916104 5.463686 21 C 8.295178 6.323279 6.462109 6.129652 6.763749 22 C 9.166431 7.399297 7.522803 7.323881 7.871965 23 C 9.169166 7.597750 7.555083 7.514610 7.902886 24 C 8.297750 6.772571 6.532896 6.569573 6.831095 25 C 7.331490 5.582442 5.284261 5.209783 5.523496 26 C 3.187095 2.502824 1.520208 2.534757 3.001399 27 C 3.557434 3.558751 2.529377 3.631773 3.688137 28 C 4.185377 4.691567 3.804257 4.784198 4.697697 29 C 4.494172 5.048797 4.347016 5.135732 5.138187 30 C 4.200634 4.366724 3.844402 4.425722 4.666270 31 C 3.551991 3.092129 2.557078 3.118735 3.625108 32 H 3.131238 4.454018 5.157542 6.595790 7.552552 33 H 1.080664 2.847614 3.526469 4.801397 5.821327 34 H 4.364527 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745085 2.170146 1.093045 2.158209 36 H 8.081052 5.685926 5.840133 4.953269 5.697664 37 H 8.534680 6.468521 6.753659 6.299216 7.052494 38 H 9.997855 8.253959 8.482719 8.257846 8.857758 39 H 8.554446 7.242210 6.880400 7.045088 7.164564 40 H 6.798009 5.117185 4.578748 4.582199 4.735996 41 H 3.863597 3.802568 2.722948 3.875166 3.838186 42 H 5.318179 6.093943 5.431337 6.189492 6.109525 43 H 4.864054 5.049455 4.694524 5.099559 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225843 45 H 3.309903 1.091116 2.181705 2.753191 4.188169 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172283 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217399 5.715611 10.202075 6.705109 27 C 4.868782 7.214310 6.515925 10.419080 7.308472 28 C 6.129101 8.515565 7.875226 11.751138 8.693057 29 C 6.577133 8.977058 8.523976 12.809302 9.494951 30 C 5.864788 8.201891 7.933825 12.641657 9.044855 31 C 4.514007 6.830160 6.574581 11.406432 7.713092 32 H 6.758578 7.926644 7.031036 8.800510 7.105373 33 H 5.676882 7.564079 7.156317 11.192972 8.008638 34 H 2.412663 4.131636 3.108427 7.020854 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593319 2.152995 41 H 4.889204 7.110272 6.236280 9.646871 6.839741 42 H 7.644927 10.048577 9.603941 13.824426 10.567568 43 H 6.510083 8.765704 8.639049 13.542102 9.826073 44 H 3.359326 5.080103 4.953207 9.799763 6.063422 45 H 2.559078 3.872507 3.486170 8.044681 4.415591 46 H 2.756284 4.797774 4.168816 8.517944 5.050222 47 H 2.702938 4.532678 4.420992 9.432992 5.596840 48 H 3.435155 5.726846 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949207 7.849427 6.649565 27 C 8.626982 9.520588 9.268615 8.057422 6.989166 28 C 10.013280 10.904892 10.627492 9.395513 8.354352 29 C 10.780200 11.772949 11.622258 10.444061 9.319509 30 C 10.267457 11.363566 11.376868 10.291346 9.073672 31 C 8.911890 10.034649 10.110765 9.076605 7.823992 32 H 7.865003 8.297000 8.020550 7.270426 6.782721 33 H 9.012673 9.970498 10.030237 9.139680 8.091022 34 H 5.029855 5.920566 5.767982 4.661207 3.470834 35 H 6.797950 8.064097 8.383660 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567891 7.305637 6.341105 42 H 11.858768 12.839055 12.658861 11.460853 10.359855 43 H 11.003300 12.152289 12.248397 11.207928 9.956685 44 H 7.008988 8.164318 8.484992 7.726772 6.498036 45 H 5.334339 6.431878 6.740044 6.042481 4.861830 46 H 6.414724 7.393658 7.255676 6.089227 4.861903 47 H 6.811124 7.960445 8.092356 7.110084 5.798264 48 H 7.818086 8.910453 8.888919 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507415 5.412364 6.187756 6.973097 7.047606 33 H 3.029320 3.508558 3.876018 3.858801 3.417017 34 H 3.192590 3.612342 4.998952 5.878804 5.632098 35 H 2.761858 4.048073 5.009118 5.062312 4.101972 36 H 7.271816 8.289978 9.586967 10.019023 9.199556 37 H 8.272361 9.073400 10.446783 11.099624 10.461922 38 H 9.975275 10.539629 11.924921 12.764256 12.310578 39 H 8.075302 8.096900 9.379064 10.520095 10.510208 40 H 5.840330 6.067442 7.410473 8.422185 8.265174 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907894 4.960298 4.030886 45 H 3.453173 4.465106 5.683950 6.108611 5.413793 46 H 3.330038 3.685502 4.786101 5.491259 5.257749 47 H 4.009216 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363907 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985361 4.936097 0.000000 35 H 2.822184 7.099967 4.713902 3.478381 0.000000 36 H 7.829336 8.731722 8.488277 5.171524 5.219350 37 H 9.082467 8.325383 9.186802 5.558736 6.815427 38 H 10.966871 9.045884 10.806713 6.942826 8.936762 39 H 9.374325 7.323550 9.420941 4.961554 8.060678 40 H 7.073800 6.435461 7.515648 2.703085 5.604245 41 H 3.371247 5.057680 4.093761 3.176210 4.531421 42 H 3.392062 7.730220 4.620854 6.934217 6.071500 43 H 2.137771 7.852067 3.940467 6.552809 4.572811 44 H 2.797314 5.163314 2.684333 3.641833 2.564977 45 H 4.096402 4.613537 3.793061 2.552804 3.055611 46 H 4.260119 7.310126 6.158564 2.615636 3.063795 47 H 4.433354 8.529828 6.745896 3.862466 2.517341 48 H 3.079645 7.765012 5.621519 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304197 4.963918 4.307885 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185476 8.732029 9.991632 7.243299 5.377515 42 H 11.087157 12.184147 13.834845 11.494656 9.442907 43 H 9.714906 11.114561 13.068596 11.478565 9.188268 44 H 5.966016 7.011581 8.965278 8.253396 6.074681 45 H 4.771268 5.428266 7.243932 6.627370 4.575188 46 H 5.814011 6.860877 8.424756 6.308683 3.967768 47 H 5.432703 7.011863 8.900495 7.515371 5.117016 48 H 6.732084 8.111646 9.907445 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956910 4.509789 0.000000 45 H 4.539666 7.164237 6.067649 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758805 4.400523 47 H 4.916987 6.925738 6.014434 4.911436 4.844904 48 H 3.563083 5.188444 4.586214 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677636165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133573051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000210 -0.000003028 -0.000001900 2 9 -0.000000358 -0.000001685 -0.000000686 3 9 0.000002083 0.000002627 0.000001311 4 8 0.000000718 0.000000492 0.000000783 5 7 -0.000002077 0.000000818 0.000001031 6 7 -0.000002295 0.000001361 0.000001172 7 7 -0.000002906 0.000002369 0.000002121 8 7 0.000000512 -0.000000940 -0.000000684 9 7 0.000000145 0.000001960 0.000001231 10 6 -0.000002670 0.000002297 0.000001880 11 6 -0.000002189 0.000000856 0.000000831 12 6 -0.000001517 -0.000000290 0.000000006 13 6 0.000000105 -0.000000227 -0.000000191 14 6 0.000000805 -0.000001193 -0.000001009 15 6 0.000002311 -0.000001198 -0.000001233 16 6 0.000000403 -0.000001472 -0.000001022 17 6 -0.000000324 -0.000002582 -0.000001502 18 6 -0.000000012 -0.000001331 -0.000000917 19 6 0.000000121 0.000001374 0.000000939 20 6 0.000000018 -0.000000695 -0.000000497 21 6 -0.000000678 -0.000001083 -0.000000459 22 6 -0.000000843 -0.000000307 -0.000000087 23 6 0.000000150 0.000000672 0.000000352 24 6 0.000000825 0.000001099 0.000000485 25 6 0.000000762 0.000000428 0.000000121 26 6 0.000000268 0.000000296 -0.000000082 27 6 0.000001186 0.000001299 0.000000548 28 6 0.000001570 0.000001577 0.000000660 29 6 0.000001095 0.000000876 0.000000345 30 6 0.000000432 -0.000000209 -0.000000228 31 6 0.000000177 -0.000000612 -0.000000288 32 1 -0.000003015 0.000003058 0.000002510 33 1 -0.000002290 0.000000677 0.000000847 34 1 0.000000575 0.000000500 0.000000162 35 1 0.000000338 -0.000001908 -0.000001367 36 1 -0.000000739 -0.000003141 -0.000001906 37 1 -0.000001289 -0.000001907 -0.000000962 38 1 -0.000001241 -0.000000691 -0.000000207 39 1 0.000001389 0.000001930 0.000000963 40 1 0.000001348 0.000000698 0.000000214 41 1 0.000001435 0.000001878 0.000000864 42 1 0.000001372 0.000001151 0.000000462 43 1 0.000000167 -0.000000811 -0.000000549 44 1 -0.000001929 -0.000000976 -0.000000392 45 1 -0.000001748 -0.000000721 -0.000000134 46 1 0.000002699 -0.000000426 -0.000000757 47 1 0.000002730 -0.000001899 -0.000001702 48 1 0.000002595 -0.000000961 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000104 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= -1.36D-11 DEPred=-1.58D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.30724286D-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= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.683746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706258 2 9 0 -2.014385 10.796721 2.824226 3 9 0 2.463622 9.476468 0.054179 4 8 0 1.049207 8.394199 4.507265 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108600 10.875450 5.924763 7 7 0 2.701076 12.489787 4.454114 8 7 0 -0.529422 7.361504 6.476580 9 7 0 3.815004 4.264363 11.912645 10 6 0 3.051119 11.699770 5.501946 11 6 0 1.454292 12.114812 4.224518 12 6 0 -0.144478 10.404089 5.144573 13 6 0 -0.084108 9.167654 4.204789 14 6 0 -1.387658 8.321991 4.372562 15 6 0 -1.376610 7.099727 3.447345 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016112 4.736571 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089857 6.417345 10.052411 22 6 0 0.857274 5.852916 10.892011 23 6 0 2.034553 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964621 25 6 0 1.295182 5.914874 8.134209 26 6 0 0.062800 9.644540 2.768811 27 6 0 1.203583 9.323561 2.033313 28 6 0 1.350474 9.800571 0.738700 29 6 0 0.394055 10.599760 0.128395 30 6 0 -0.749460 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145017 32 1 0 4.024322 11.735873 5.972661 33 1 0 0.793145 12.501550 3.462184 34 1 0 0.850103 7.942044 5.352279 35 1 0 -2.242515 8.956703 4.125365 36 1 0 -2.739551 7.104379 8.979586 37 1 0 -0.985692 6.851891 10.484631 38 1 0 0.697486 5.832477 11.965094 39 1 0 3.163876 4.934776 8.549111 40 1 0 1.454608 5.937136 7.061526 41 1 0 1.972564 8.706199 2.480950 42 1 0 0.543246 10.955755 -0.885255 43 1 0 -1.529957 11.547879 0.425558 44 1 0 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6.302268 9.520395 4.940308 5.874665 18 C 2.541743 6.310374 8.754565 4.026056 5.293259 19 C 8.184123 11.505255 12.134606 7.885956 9.077217 20 C 3.979970 7.583780 9.424364 4.683585 5.987948 21 C 4.700469 8.667722 10.763045 5.996170 6.959753 22 C 6.075080 9.888214 11.539891 6.874585 7.862195 23 C 6.759611 10.151804 11.112342 6.676526 7.915694 24 C 6.290314 9.249860 9.821362 5.529437 7.076566 25 C 4.973015 7.936093 8.907137 4.400259 6.065391 26 C 5.254804 2.375981 3.627868 2.357663 2.958246 27 C 6.423556 3.626439 2.351181 2.647260 3.572709 28 C 7.602490 4.082157 1.346369 4.033699 4.571843 29 C 7.848435 3.620342 2.355929 4.946537 5.045931 30 C 6.926557 2.346919 3.614125 4.796945 4.628601 31 C 5.593912 1.355657 4.073110 3.684526 3.622364 32 H 7.993127 6.874637 6.524502 4.708023 3.122810 33 H 6.729302 3.345991 4.853464 4.245950 2.133529 34 H 4.077172 4.769226 5.746979 0.978843 3.236512 35 H 2.858950 2.265098 6.244393 3.361204 4.105493 36 H 2.451056 7.214410 10.600128 6.001665 6.793050 37 H 4.426902 8.677655 11.295154 6.499879 7.202844 38 H 6.776670 10.749578 12.580453 7.893373 8.701770 39 H 7.115666 9.692837 9.658219 5.725028 7.416825 40 H 4.911202 7.321488 7.915042 3.567317 5.592911 41 H 6.561679 4.514852 2.593004 2.248530 3.694361 42 H 8.887255 4.508549 2.599745 5.991398 6.008614 43 H 7.368469 2.559789 4.514127 5.766986 5.365396 44 H 4.108791 2.313034 6.128046 3.364909 2.072402 45 H 3.472705 3.844645 6.735641 2.717753 2.046474 46 H 4.221845 4.646619 5.538235 2.604046 5.144140 47 H 3.518543 4.379327 6.626877 3.933249 5.938434 48 H 4.646058 3.475220 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389505 0.000000 9 N 9.081466 11.159217 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342347 2.936242 9.932592 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707203 16 C 4.710346 6.397641 1.304286 8.879957 5.967907 17 C 5.995930 8.001181 2.305011 7.760186 7.316397 18 C 5.206637 7.320434 1.376170 6.856125 6.510826 19 C 8.151977 10.289237 6.471223 1.163349 9.004540 20 C 5.574080 7.803847 2.454857 5.389471 6.796505 21 C 6.461067 8.718073 3.724410 4.831536 7.646991 22 C 7.173926 9.428370 4.867730 3.509041 8.249330 23 C 7.105566 9.309144 5.075066 2.592284 8.079741 24 C 6.307082 8.456166 4.238822 3.509310 7.275576 25 C 5.490957 7.664797 2.858261 4.832212 6.593720 26 C 3.957331 4.230387 4.394374 11.253223 4.541371 27 C 4.286117 4.257669 5.157091 11.402465 4.592512 28 C 5.350269 4.781246 6.512013 12.711434 5.402561 29 C 6.050913 5.254178 7.185997 13.809732 6.094674 30 C 5.823052 5.227675 6.663081 13.695348 6.055426 31 C 4.846153 4.735519 5.331355 12.482889 5.329170 32 H 2.100622 2.150663 6.334479 9.547287 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146732 34 H 3.242903 4.991469 1.871942 8.084205 4.357450 35 H 5.084449 6.085215 3.317764 10.924895 6.118983 36 H 6.859846 8.892859 3.349004 7.722093 8.169667 37 H 6.823200 9.041309 4.066001 5.637483 8.038963 38 H 7.994274 10.234694 5.828123 3.490079 9.040851 39 H 6.579697 8.605892 4.881070 3.490957 7.420449 40 H 5.109489 7.161669 2.511446 5.648274 6.179731 41 H 4.072347 4.328931 4.902367 10.586849 4.387615 42 H 6.988071 5.959727 8.262316 14.807612 6.902124 43 H 6.628161 5.917608 7.425744 14.614082 6.839520 44 H 3.262655 3.967572 4.052663 10.891575 4.125047 45 H 2.527286 4.201077 2.745477 9.134498 3.762565 46 H 5.591099 6.853015 2.959150 9.580234 6.575725 47 H 6.617682 7.836873 3.472865 10.541554 7.684961 48 H 6.028994 6.810045 4.157532 11.270976 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691845 18 C 6.619397 4.331686 4.226574 3.661960 4.345279 19 C 10.280564 8.883287 8.850661 8.888980 9.228020 20 C 7.320889 5.299320 5.225562 4.916104 5.463686 21 C 8.295172 6.323290 6.462115 6.129654 6.763748 22 C 9.166419 7.399305 7.522807 7.323883 7.871965 23 C 9.169139 7.597752 7.555084 7.514611 7.902888 24 C 8.297712 6.772566 6.532892 6.569572 6.831099 25 C 7.331455 5.582436 5.284256 5.209782 5.523500 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557431 3.558756 2.529379 3.631770 3.688133 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494186 5.048796 4.347016 5.135726 5.138182 30 C 4.200653 4.366719 3.844401 4.425716 4.666266 31 C 3.552005 3.092122 2.557076 3.118730 3.625106 32 H 3.131238 4.454018 5.157550 6.595789 7.552559 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364503 2.663456 1.921355 2.472201 3.049020 35 H 4.863113 2.745081 2.170145 1.093045 2.158209 36 H 8.081055 5.685932 5.840135 4.953269 5.697660 37 H 8.534687 6.468537 6.753668 6.299219 7.052491 38 H 9.997851 8.253972 8.482726 8.257848 8.857757 39 H 8.554397 7.242201 6.880392 7.045087 7.164569 40 H 6.797963 5.117172 4.578738 4.582197 4.736002 41 H 3.863584 3.802576 2.722951 3.875165 3.838182 42 H 5.318195 6.093941 5.431337 6.189486 6.109519 43 H 4.864078 5.049446 4.694522 5.099553 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850543 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515929 10.419090 7.308478 28 C 6.129099 8.515566 7.875230 11.751150 8.693063 29 C 6.577129 8.977055 8.523975 12.809310 9.494954 30 C 5.864782 8.201886 7.933821 12.641658 9.044853 31 C 4.514001 6.830156 6.574577 11.406431 7.713089 32 H 6.758559 7.926609 7.030998 8.800449 7.105325 33 H 5.676883 7.564091 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110278 6.236288 9.646885 6.839752 42 H 7.644922 10.048573 9.603941 13.824436 10.567571 43 H 6.510076 8.765696 8.639043 13.542101 9.826069 44 H 3.359335 5.080121 4.953220 9.799772 6.063434 45 H 2.559069 3.872507 3.486171 8.044690 4.415597 46 H 2.756284 4.797770 4.168815 8.517946 5.050222 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849425 6.649561 27 C 8.626993 9.520600 9.268623 8.057426 6.989168 28 C 10.013291 10.904904 10.627502 9.395519 8.354355 29 C 10.780207 11.772957 11.622264 10.444063 9.319509 30 C 10.267458 11.363569 11.376868 10.291344 9.073668 31 C 8.911890 10.034649 10.110763 9.076599 7.823986 32 H 7.864958 8.296950 8.020491 7.270363 6.782663 33 H 9.012676 9.970494 10.030217 9.139646 8.090992 34 H 5.029858 5.920569 5.767981 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174317 8.951594 8.567903 7.305645 6.341111 42 H 11.858774 12.839064 12.658868 11.460857 10.359856 43 H 11.003299 12.152288 12.248395 11.207924 9.956679 44 H 7.009007 8.164335 8.485001 7.726775 6.498038 45 H 5.334352 6.431891 6.740052 6.042483 4.861830 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110090 5.798270 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507449 5.412419 6.187828 6.973165 7.047657 33 H 3.029303 3.508524 3.875986 3.858785 3.417018 34 H 3.192592 3.612350 4.998960 5.878809 5.632101 35 H 2.761854 4.048068 5.009110 5.062302 4.101962 36 H 7.271817 8.289981 9.586968 10.019020 9.199550 37 H 8.272369 9.073414 10.446796 11.099632 10.461925 38 H 9.975283 10.539643 11.924935 12.764266 12.310582 39 H 8.075297 8.096901 9.379068 10.520096 10.510204 40 H 5.840323 6.067439 7.410472 8.422181 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977527 4.907884 4.960282 4.030868 45 H 3.453171 4.465113 5.683956 6.108609 5.413784 46 H 3.330038 3.685501 4.786100 5.491259 5.257750 47 H 4.009213 4.748961 5.679622 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363940 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985346 4.936071 0.000000 35 H 2.822176 7.099967 4.713913 3.478381 0.000000 36 H 7.829331 8.731685 8.488293 5.171524 5.219350 37 H 9.082470 8.325347 9.186820 5.558742 6.815431 38 H 10.966873 9.045837 10.806718 6.942830 8.936764 39 H 9.374318 7.323481 9.420894 4.961546 8.060676 40 H 7.073791 6.435402 7.515605 2.703074 5.604243 41 H 3.371247 5.057735 4.093720 3.176222 4.531418 42 H 3.392061 7.730297 4.620839 6.934223 6.071490 43 H 2.137772 7.852115 3.940481 6.552810 4.572801 44 H 2.797297 5.163312 2.684344 3.641835 2.564980 45 H 4.096390 4.613531 3.793066 2.552807 3.055597 46 H 4.260120 7.310132 6.158547 2.615642 3.063795 47 H 4.433351 8.529830 6.745893 3.862470 2.517341 48 H 3.079646 7.765031 5.621510 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732047 9.991651 7.243303 5.377515 42 H 11.087152 12.184156 13.834856 11.494658 9.442904 43 H 9.714897 11.114561 13.068597 11.478559 9.188261 44 H 5.966036 7.011608 8.965300 8.253393 6.074676 45 H 4.771269 5.428283 7.243949 6.627369 4.575180 46 H 5.814006 6.860874 8.424754 6.308689 3.967775 47 H 5.432696 7.011857 8.900491 7.515380 5.117027 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956894 4.509769 0.000000 45 H 4.539682 7.164236 6.067635 1.773169 0.000000 46 H 3.523848 6.455176 6.092782 4.758808 4.400522 47 H 4.916983 6.925729 6.014429 4.911440 4.844895 48 H 3.563074 5.188437 4.586214 4.420223 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678471410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134408495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000015 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2826 1734. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000210 -0.000002999 -0.000001860 2 9 -0.000000713 -0.000001468 -0.000001153 3 9 0.000002117 0.000002643 0.000001307 4 8 0.000000558 0.000001021 -0.000000074 5 7 -0.000002029 0.000000598 0.000000493 6 7 -0.000002150 0.000001461 0.000001598 7 7 -0.000002845 0.000001886 0.000001655 8 7 0.000000390 -0.000000842 -0.000000598 9 7 0.000000079 0.000001992 0.000001207 10 6 -0.000002735 0.000002353 0.000001950 11 6 -0.000002479 0.000001520 0.000001459 12 6 -0.000001368 -0.000000464 0.000000050 13 6 0.000000106 -0.000000122 -0.000000041 14 6 0.000000732 -0.000001388 -0.000000914 15 6 0.000002271 -0.000001105 -0.000001056 16 6 0.000000294 -0.000001780 -0.000001203 17 6 -0.000000370 -0.000002525 -0.000001619 18 6 0.000000021 -0.000001464 -0.000000801 19 6 0.000000272 0.000001308 0.000000966 20 6 0.000000034 -0.000000653 -0.000000407 21 6 -0.000000715 -0.000001040 -0.000000668 22 6 -0.000000636 -0.000000394 -0.000000128 23 6 -0.000000034 0.000000745 0.000000449 24 6 0.000000777 0.000001089 0.000000494 25 6 0.000000726 0.000000416 0.000000118 26 6 0.000000771 0.000000041 0.000000169 27 6 0.000001182 0.000001215 0.000000617 28 6 0.000001348 0.000001623 0.000000775 29 6 0.000001158 0.000000828 0.000000399 30 6 0.000000497 -0.000000228 -0.000000232 31 6 0.000000169 -0.000000438 -0.000000530 32 1 -0.000002999 0.000003031 0.000002466 33 1 -0.000002287 0.000000695 0.000000897 34 1 0.000000511 0.000000422 0.000000207 35 1 0.000000372 -0.000002063 -0.000001278 36 1 -0.000000662 -0.000003141 -0.000001865 37 1 -0.000001293 -0.000001874 -0.000000973 38 1 -0.000001212 -0.000000685 -0.000000201 39 1 0.000001386 0.000001912 0.000001000 40 1 0.000001317 0.000000703 0.000000217 41 1 0.000001484 0.000001803 0.000000977 42 1 0.000001357 0.000001138 0.000000522 43 1 0.000000147 -0.000000818 -0.000000538 44 1 -0.000001726 -0.000001062 -0.000000235 45 1 -0.000001659 -0.000000546 -0.000000036 46 1 0.000002724 -0.000000435 -0.000000764 47 1 0.000002725 -0.000001954 -0.000001736 48 1 0.000002598 -0.000000954 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000117 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-12 DEPred=-1.68D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.63072615D-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= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 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0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.165370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984252 6.706265 2 9 0 -2.014386 10.796716 2.824213 3 9 0 2.463649 9.476476 0.054206 4 8 0 1.049204 8.394196 4.507268 5 7 0 1.083062 11.159947 5.095567 6 7 0 2.108616 10.875457 5.924724 7 7 0 2.701039 12.489818 4.454080 8 7 0 -0.529426 7.361497 6.476582 9 7 0 3.814999 4.264345 11.912642 10 6 0 3.051117 11.699789 5.501891 11 6 0 1.454251 12.114840 4.224515 12 6 0 -0.144477 10.404085 5.144582 13 6 0 -0.084110 9.167653 4.204795 14 6 0 -1.387660 8.321988 4.372566 15 6 0 -1.376610 7.099725 3.447348 16 6 0 -1.519677 7.874207 5.800052 17 6 0 -2.201419 7.296701 8.061926 18 6 0 -0.888165 7.035727 7.764613 19 6 0 3.016108 4.736555 11.211094 20 6 0 0.111774 6.450662 8.664175 21 6 0 -0.089851 6.417352 10.052415 22 6 0 0.857279 5.852921 10.892013 23 6 0 2.034549 5.316104 10.349397 24 6 0 2.251877 5.351112 8.964619 25 6 0 1.295170 5.914852 8.134209 26 6 0 0.062803 9.644540 2.768818 27 6 0 1.203593 9.323565 2.033329 28 6 0 1.350494 9.800575 0.738718 29 6 0 0.394078 10.599762 0.128405 30 6 0 -0.749443 10.926330 0.851615 31 6 0 -0.894093 10.448235 2.145016 32 1 0 4.024334 11.735893 5.972579 33 1 0 0.793080 12.501584 3.462206 34 1 0 0.850101 7.942038 5.352280 35 1 0 -2.242518 8.956700 4.125369 36 1 0 -2.739549 7.104387 8.979595 37 1 0 -0.985679 6.851913 10.484636 38 1 0 0.697498 5.832492 11.965098 39 1 0 3.163857 4.934737 8.549107 40 1 0 1.454589 5.937104 7.061524 41 1 0 1.972573 8.706204 2.480972 42 1 0 0.543277 10.955758 -0.885244 43 1 0 -1.529939 11.547875 0.425552 44 1 0 -0.974899 11.057103 4.874069 45 1 0 -0.276490 10.078916 6.177718 46 1 0 -0.498333 6.482902 3.651046 47 1 0 -2.273694 6.494701 3.601348 48 1 0 -1.346461 7.412723 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241505 4.796013 0.000000 5 N 5.414210 3.858131 5.491394 2.827830 0.000000 6 N 5.917887 5.159313 6.045343 3.047653 1.349146 7 N 7.604109 5.268614 5.338115 4.416504 2.190414 8 N 2.553794 5.229306 7.394494 2.727038 4.351499 9 N 9.344855 12.619554 13.023631 8.918792 10.073992 10 C 7.198384 5.800416 5.913164 3.990473 2.080810 11 C 6.559017 3.966074 5.036996 3.753293 1.344743 12 C 4.052469 3.005799 5.794368 2.422953 1.442423 13 C 4.016678 2.878510 4.879942 1.405036 2.474874 14 C 2.853982 2.985710 5.900310 2.441652 3.831607 15 C 3.744807 3.802999 5.648889 2.946805 5.025139 16 C 1.735294 4.200168 7.172788 2.922470 4.250487 17 C 1.714943 6.302279 9.520392 4.940308 5.874672 18 C 2.541743 6.310386 8.754558 4.026057 5.293273 19 C 8.184123 11.505268 12.134587 7.885957 9.077240 20 C 3.979970 7.583792 9.424353 4.683586 5.987966 21 C 4.700469 8.667731 10.763028 5.996166 6.959761 22 C 6.075080 9.888224 11.539872 6.874583 7.862207 23 C 6.759610 10.151817 11.112326 6.676528 7.915716 24 C 6.290314 9.249875 9.821351 5.529444 7.076599 25 C 4.973015 7.936108 8.907129 4.400267 6.065423 26 C 5.254804 2.375983 3.627868 2.357659 2.958234 27 C 6.423556 3.626440 2.351181 2.647250 3.572692 28 C 7.602493 4.082157 1.346370 4.033689 4.571821 29 C 7.848442 3.620341 2.355929 4.946529 5.045910 30 C 6.926566 2.346918 3.614125 4.796941 4.628584 31 C 5.593918 1.355657 4.073110 3.684524 3.622352 32 H 7.993153 6.874620 6.524403 4.708022 3.122810 33 H 6.729278 3.345964 4.853509 4.245986 2.133529 34 H 4.077172 4.769234 5.746967 0.978843 3.236528 35 H 2.858949 2.265108 6.244401 3.361204 4.105492 36 H 2.451057 7.214422 10.600125 6.001664 6.793055 37 H 4.426903 8.677661 11.295135 6.499871 7.202841 38 H 6.776671 10.749586 12.580431 7.893367 8.701775 39 H 7.115665 9.692854 9.658211 5.725039 7.416865 40 H 4.911201 7.321505 7.915040 3.567333 5.592952 41 H 6.561675 4.514853 2.593004 2.248518 3.694346 42 H 8.887263 4.508548 2.599744 5.991389 6.008591 43 H 7.368480 2.559786 4.514126 5.766982 5.365380 44 H 4.108769 2.313059 6.128056 3.364909 2.072401 45 H 3.472713 3.844674 6.735629 2.717747 2.046475 46 H 4.221850 4.646619 5.538238 2.604042 5.144143 47 H 3.518552 4.379328 6.626886 3.933246 5.938436 48 H 4.646062 3.475215 4.927561 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428513 6.389531 0.000000 9 N 9.081504 11.159277 7.616898 0.000000 10 C 1.321597 1.358164 5.708861 9.847186 0.000000 11 C 2.203400 1.322040 5.621482 11.238804 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268455 4.342348 2.936243 9.932593 4.233654 14 C 4.599276 5.839085 2.466980 10.019226 5.691016 15 C 5.704414 6.833289 3.156344 10.327313 6.707198 16 C 4.710367 6.397652 1.304286 8.879957 5.967926 17 C 5.995959 8.001195 2.305011 7.760186 7.316427 18 C 5.206671 7.320460 1.376170 6.856126 6.510863 19 C 8.152016 10.289295 6.471223 1.163349 9.004601 20 C 5.574118 7.803884 2.454857 5.389471 6.796552 21 C 6.461098 8.718100 3.724408 4.831536 7.647031 22 C 7.173958 9.428406 4.867729 3.509041 8.249376 23 C 7.105605 9.309197 5.075066 2.592284 8.079800 24 C 6.307129 8.456230 4.238823 3.509310 7.275642 25 C 5.491004 7.664855 2.858261 4.832212 6.593781 26 C 3.957303 4.230367 4.394375 11.253221 4.541339 27 C 4.286069 4.257645 5.157088 11.402454 4.592462 28 C 5.350213 4.781205 6.512011 12.711421 5.402495 29 C 6.050864 5.254126 7.185998 13.809723 6.094610 30 C 5.823017 5.227627 6.663085 13.695347 6.055375 31 C 4.846130 4.735485 5.331360 12.482891 5.329135 32 H 2.100622 2.150663 6.334515 9.547366 1.081666 33 H 3.230931 2.150410 6.103768 12.181707 3.146732 34 H 3.242916 4.991497 1.871944 8.084207 4.357471 35 H 5.084454 6.085206 3.317764 10.924895 6.118981 36 H 6.859877 8.892871 3.349003 7.722092 8.169698 37 H 6.823223 9.041321 4.065998 5.637484 8.038991 38 H 7.994302 10.234723 5.828122 3.490079 9.040892 39 H 6.579748 8.605969 4.881072 3.490957 7.420524 40 H 5.109540 7.161737 2.511448 5.648275 6.179798 41 H 4.072295 4.328921 4.902360 10.586834 4.387569 42 H 6.988018 5.959669 8.262317 14.807601 6.902053 43 H 6.628131 5.917556 7.425750 14.614083 6.839472 44 H 3.262658 3.967567 4.052653 10.891566 4.125048 45 H 2.527294 4.201078 2.745481 9.134488 3.762571 46 H 5.591094 6.853021 2.959147 9.580230 6.575724 47 H 6.617684 7.836871 3.472863 10.541550 7.684961 48 H 6.028982 6.810035 4.157530 11.270973 6.880160 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413828 2.953151 2.505733 1.501883 2.481029 17 C 7.162689 4.732625 4.781310 3.914690 4.691849 18 C 6.619411 4.331683 4.226573 3.661959 4.345279 19 C 10.280601 8.883286 8.850661 8.888980 9.228017 20 C 7.320911 5.299317 5.225561 4.916103 5.463685 21 C 8.295181 6.323278 6.462109 6.129652 6.763748 22 C 9.166435 7.399296 7.522802 7.323881 7.871964 23 C 9.169173 7.597751 7.555083 7.514610 7.902885 24 C 8.297759 6.772572 6.532897 6.569572 6.831094 25 C 7.331498 5.582443 5.284262 5.209783 5.523495 26 C 3.187094 2.502824 1.520208 2.534757 3.001399 27 C 3.557435 3.558751 2.529377 3.631773 3.688138 28 C 4.185377 4.691567 3.804256 4.784199 4.697697 29 C 4.494168 5.048798 4.347016 5.135732 5.138188 30 C 4.200629 4.366725 3.844402 4.425722 4.666270 31 C 3.551987 3.092130 2.557079 3.118736 3.625108 32 H 3.131238 4.454018 5.157541 6.595791 7.552551 33 H 1.080664 2.847613 3.526471 4.801396 5.821328 34 H 4.364531 2.663457 1.921355 2.472200 3.049015 35 H 4.863105 2.745085 2.170146 1.093045 2.158209 36 H 8.081051 5.685924 5.840132 4.953269 5.697665 37 H 8.534681 6.468519 6.753658 6.299215 7.052494 38 H 9.997859 8.253958 8.482718 8.257845 8.857757 39 H 8.554457 7.242213 6.880401 7.045088 7.164563 40 H 6.798018 5.117188 4.578750 4.582199 4.735995 41 H 3.863600 3.802567 2.722947 3.875166 3.838187 42 H 5.318175 6.093943 5.431337 6.189493 6.109525 43 H 4.864048 5.049456 4.694524 5.099560 5.379666 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309902 1.091116 2.181705 2.753193 4.188170 46 H 5.988337 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711520 3.507577 2.172283 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214310 6.515924 10.419080 7.308472 28 C 6.129101 8.515565 7.875226 11.751137 8.693056 29 C 6.577133 8.977058 8.523976 12.809302 9.494951 30 C 5.864789 8.201892 7.933826 12.641657 9.044855 31 C 4.514008 6.830161 6.574581 11.406434 7.713093 32 H 6.758582 7.926651 7.031045 8.800527 7.105384 33 H 5.676882 7.564076 7.156318 11.192979 8.008641 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889204 7.110271 6.236279 9.646870 6.839740 42 H 7.644927 10.048577 9.603941 13.824426 10.567568 43 H 6.510084 8.765705 8.639050 13.542103 9.826074 44 H 3.359323 5.080099 4.953204 9.799763 6.063420 45 H 2.559079 3.872507 3.486170 8.044681 4.415591 46 H 2.756284 4.797774 4.168815 8.517943 5.050222 47 H 2.702939 4.532679 4.420992 9.432991 5.596840 48 H 3.435155 5.726847 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849428 6.649565 27 C 8.626981 9.520587 9.268614 8.057422 6.989166 28 C 10.013278 10.904891 10.627491 9.395513 8.354352 29 C 10.780200 11.772948 11.622257 10.444061 9.319509 30 C 10.267457 11.363567 11.376868 10.291347 9.073673 31 C 8.911890 10.034649 10.110766 9.076606 7.823993 32 H 7.865014 8.297013 8.020565 7.270442 6.782735 33 H 9.012674 9.970500 10.030243 9.139687 8.091029 34 H 5.029855 5.920566 5.767983 4.661209 3.470835 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174300 8.951576 8.567889 7.305636 6.341104 42 H 11.858767 12.839055 12.658860 11.460853 10.359855 43 H 11.003300 12.152289 12.248398 11.207929 9.956686 44 H 7.008985 8.164315 8.484991 7.726773 6.498036 45 H 5.334337 6.431877 6.740043 6.042481 4.861831 46 H 6.414724 7.393658 7.255675 6.089225 4.861901 47 H 6.811124 7.960444 8.092355 7.110082 5.798262 48 H 7.818086 8.910453 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507410 5.412355 6.187744 6.973085 7.047596 33 H 3.029322 3.508563 3.876023 3.858803 3.417015 34 H 3.192589 3.612341 4.998951 5.878803 5.632098 35 H 2.761858 4.048074 5.009118 5.062313 4.101973 36 H 7.271816 8.289977 9.586967 10.019023 9.199556 37 H 8.272360 9.073399 10.446781 11.099623 10.461921 38 H 9.975275 10.539627 11.924919 12.764255 12.310578 39 H 8.075303 8.096901 9.379065 10.520096 10.510210 40 H 5.840332 6.067443 7.410474 8.422185 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739387 3.977535 4.907896 4.960300 4.030889 45 H 3.453173 4.465105 5.683949 6.108611 5.413795 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009216 4.748966 5.679630 6.002489 5.433573 48 H 2.665095 3.207627 3.966957 4.283558 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363900 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428293 4.985365 4.936101 0.000000 35 H 2.822185 7.099967 4.713899 3.478381 0.000000 36 H 7.829336 8.731730 8.488273 5.171524 5.219350 37 H 9.082466 8.325392 9.186800 5.558736 6.815427 38 H 10.966871 9.045897 10.806715 6.942826 8.936762 39 H 9.374327 7.323567 9.420952 4.961555 8.060678 40 H 7.073801 6.435475 7.515656 2.703088 5.604245 41 H 3.371247 5.057673 4.093768 3.176209 4.531421 42 H 3.392062 7.730207 4.620855 6.934216 6.071501 43 H 2.137771 7.852058 3.940463 6.552809 4.572812 44 H 2.797317 5.163314 2.684331 3.641832 2.564976 45 H 4.096403 4.613538 3.793060 2.552803 3.055613 46 H 4.260119 7.310126 6.158567 2.615635 3.063795 47 H 4.433355 8.529829 6.745896 3.862465 2.517341 48 H 3.079645 7.765010 5.621520 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185475 8.732027 9.991630 7.243299 5.377516 42 H 11.087157 12.184146 13.834844 11.494656 9.442907 43 H 9.714906 11.114561 13.068596 11.478566 9.188270 44 H 5.966012 7.011577 8.965275 8.253398 6.074682 45 H 4.771268 5.428263 7.243930 6.627371 4.575189 46 H 5.814012 6.860877 8.424756 6.308681 3.967766 47 H 5.432704 7.011864 8.900495 7.515369 5.117014 48 H 6.732085 8.111646 9.907445 8.018068 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956913 4.509793 0.000000 45 H 4.539664 7.164238 6.067652 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758804 4.400523 47 H 4.916988 6.925739 6.014435 4.911435 4.844905 48 H 3.563084 5.188445 4.586214 4.420223 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676787973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132724822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000216 -0.000003032 -0.000001898 2 9 -0.000000288 -0.000001721 -0.000000649 3 9 0.000002102 0.000002620 0.000001294 4 8 0.000000731 0.000000442 0.000000873 5 7 -0.000002124 0.000000822 0.000001114 6 7 -0.000002290 0.000001367 0.000001080 7 7 -0.000002852 0.000002424 0.000002172 8 7 0.000000511 -0.000000947 -0.000000703 9 7 0.000000155 0.000001954 0.000001235 10 6 -0.000002687 0.000002286 0.000001900 11 6 -0.000002174 0.000000758 0.000000791 12 6 -0.000001514 -0.000000269 -0.000000007 13 6 0.000000123 -0.000000216 -0.000000215 14 6 0.000000809 -0.000001174 -0.000001017 15 6 0.000002316 -0.000001203 -0.000001245 16 6 0.000000426 -0.000001453 -0.000000995 17 6 -0.000000335 -0.000002585 -0.000001501 18 6 -0.000000009 -0.000001310 -0.000000941 19 6 0.000000029 0.000001429 0.000000869 20 6 0.000000022 -0.000000702 -0.000000486 21 6 -0.000000661 -0.000001093 -0.000000445 22 6 -0.000000790 -0.000000335 -0.000000097 23 6 0.000000158 0.000000669 0.000000344 24 6 0.000000830 0.000001092 0.000000551 25 6 0.000000779 0.000000418 0.000000140 26 6 0.000000205 0.000000330 -0.000000129 27 6 0.000001180 0.000001307 0.000000554 28 6 0.000001599 0.000001552 0.000000685 29 6 0.000001087 0.000000895 0.000000310 30 6 0.000000405 -0.000000202 -0.000000211 31 6 0.000000156 -0.000000636 -0.000000223 32 1 -0.000003017 0.000003065 0.000002512 33 1 -0.000002310 0.000000689 0.000000818 34 1 0.000000586 0.000000497 0.000000165 35 1 0.000000336 -0.000001889 -0.000001380 36 1 -0.000000745 -0.000003143 -0.000001903 37 1 -0.000001293 -0.000001907 -0.000000958 38 1 -0.000001242 -0.000000691 -0.000000218 39 1 0.000001377 0.000001937 0.000000967 40 1 0.000001351 0.000000698 0.000000208 41 1 0.000001423 0.000001891 0.000000846 42 1 0.000001375 0.000001156 0.000000444 43 1 0.000000166 -0.000000808 -0.000000552 44 1 -0.000001953 -0.000000968 -0.000000415 45 1 -0.000001754 -0.000000732 -0.000000152 46 1 0.000002696 -0.000000425 -0.000000757 47 1 0.000002729 -0.000001897 -0.000001700 48 1 0.000002594 -0.000000963 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001040 RMS 0.000000130 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= 9.55D-12 DEPred=-2.17D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.01418073D-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= 2.44355848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D9 3.06137 0.00000 0.00000 0.00001 0.00001 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58915 0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47955 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65990 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70880 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00001 0.00001 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 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-0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000025 0.000004 NO Predicted change in Energy=-2.572243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984248 6.706257 2 9 0 -2.014385 10.796721 2.824227 3 9 0 2.463620 9.476468 0.054177 4 8 0 1.049207 8.394199 4.507266 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108598 10.875450 5.924766 7 7 0 2.701077 12.489786 4.454116 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815004 4.264363 11.912645 10 6 0 3.051118 11.699769 5.501950 11 6 0 1.454295 12.114811 4.224518 12 6 0 -0.144478 10.404089 5.144572 13 6 0 -0.084108 9.167654 4.204788 14 6 0 -1.387657 8.321991 4.372561 15 6 0 -1.376610 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016112 4.736572 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857274 5.852917 10.892011 23 6 0 2.034553 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964621 25 6 0 1.295182 5.914875 8.134209 26 6 0 0.062800 9.644540 2.768810 27 6 0 1.203582 9.323561 2.033312 28 6 0 1.350472 9.800571 0.738698 29 6 0 0.394053 10.599761 0.128395 30 6 0 -0.749461 10.926332 0.851615 31 6 0 -0.894100 10.448237 2.145017 32 1 0 4.024321 11.735873 5.972667 33 1 0 0.793149 12.501547 3.462182 34 1 0 0.850103 7.942045 5.352279 35 1 0 -2.242515 8.956703 4.125364 36 1 0 -2.739551 7.104380 8.979586 37 1 0 -0.985692 6.851892 10.484631 38 1 0 0.697486 5.832478 11.965094 39 1 0 3.163876 4.934776 8.549112 40 1 0 1.454608 5.937136 7.061526 41 1 0 1.972564 8.706198 2.480947 42 1 0 0.543243 10.955755 -0.885256 43 1 0 -1.529959 11.547880 0.425559 44 1 0 -0.974890 11.057114 4.874046 45 1 0 -0.276508 10.078921 6.177707 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412722 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893123 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241500 4.796027 0.000000 5 N 5.414207 3.858132 5.491420 2.827819 0.000000 6 N 5.917863 5.159315 6.045412 3.047659 1.349146 7 N 7.604108 5.268642 5.338159 4.416484 2.190414 8 N 2.553794 5.229293 7.394500 2.727036 4.351482 9 N 9.344855 12.619541 13.023654 8.918790 10.073968 10 C 7.198365 5.800432 5.913244 3.990469 2.080810 11 C 6.559026 3.966095 5.036997 3.753264 1.344743 12 C 4.052473 3.005779 5.794375 2.422953 1.442423 13 C 4.016680 2.878502 4.879945 1.405037 2.474874 14 C 2.853981 2.985702 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648881 2.946809 5.025138 16 C 1.735294 4.200156 7.172788 2.922469 4.250477 17 C 1.714943 6.302266 9.520395 4.940308 5.874664 18 C 2.541743 6.310372 8.754565 4.026056 5.293258 19 C 8.184123 11.505254 12.134608 7.885956 9.077216 20 C 3.979970 7.583778 9.424366 4.683585 5.987947 21 C 4.700469 8.667720 10.763046 5.996170 6.959752 22 C 6.075079 9.888212 11.539892 6.874585 7.862194 23 C 6.759611 10.151803 11.112344 6.676526 7.915693 24 C 6.290314 9.249859 9.821364 5.529437 7.076566 25 C 4.973015 7.936092 8.907139 4.400258 6.065390 26 C 5.254803 2.375981 3.627868 2.357664 2.958246 27 C 6.423555 3.626439 2.351181 2.647261 3.572711 28 C 7.602489 4.082157 1.346369 4.033701 4.571845 29 C 7.848434 3.620342 2.355929 4.946538 5.045932 30 C 6.926556 2.346920 3.614125 4.796946 4.628602 31 C 5.593911 1.355657 4.073110 3.684526 3.622364 32 H 7.993125 6.874638 6.524510 4.708023 3.122810 33 H 6.729302 3.345992 4.853461 4.245948 2.133529 34 H 4.077171 4.769226 5.746980 0.978843 3.236511 35 H 2.858950 2.265097 6.244392 3.361204 4.105493 36 H 2.451056 7.214408 10.600129 6.001664 6.793049 37 H 4.426902 8.677653 11.295155 6.499879 7.202843 38 H 6.776670 10.749577 12.580455 7.893372 8.701768 39 H 7.115666 9.692836 9.658222 5.725028 7.416824 40 H 4.911202 7.321487 7.915044 3.567317 5.592910 41 H 6.561679 4.514852 2.593004 2.248532 3.694362 42 H 8.887254 4.508549 2.599745 5.991399 6.008615 43 H 7.368468 2.559789 4.514127 5.766986 5.365397 44 H 4.108792 2.313031 6.128045 3.364909 2.072402 45 H 3.472704 3.844642 6.735642 2.717754 2.046474 46 H 4.221844 4.646619 5.538236 2.604047 5.144140 47 H 3.518543 4.379327 6.626876 3.933249 5.938434 48 H 4.646058 3.475221 4.927548 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389503 0.000000 9 N 9.081464 11.159214 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847121 0.000000 11 C 2.203400 1.322040 5.621462 11.238762 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466749 13 C 3.268463 4.342347 2.936242 9.932593 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833291 3.156346 10.327316 6.707203 16 C 4.710345 6.397640 1.304286 8.879957 5.967905 17 C 5.995927 8.001179 2.305011 7.760186 7.316395 18 C 5.206635 7.320432 1.376170 6.856126 6.510823 19 C 8.151975 10.289234 6.471223 1.163349 9.004538 20 C 5.574078 7.803845 2.454857 5.389471 6.796503 21 C 6.461065 8.718070 3.724410 4.831536 7.646988 22 C 7.173923 9.428368 4.867730 3.509041 8.249327 23 C 7.105564 9.309141 5.075066 2.592284 8.079738 24 C 6.307081 8.456163 4.238822 3.509310 7.275573 25 C 5.490956 7.664795 2.858260 4.832212 6.593717 26 C 3.957333 4.230389 4.394374 11.253224 4.541373 27 C 4.286120 4.257671 5.157092 11.402466 4.592516 28 C 5.350273 4.781249 6.512014 12.711436 5.402566 29 C 6.050916 5.254182 7.185997 13.809733 6.094679 30 C 5.823054 5.227678 6.663081 13.695348 6.055429 31 C 4.846154 4.735521 5.331354 12.482889 5.329172 32 H 2.100622 2.150663 6.334477 9.547283 1.081666 33 H 3.230931 2.150410 6.103755 12.181672 3.146732 34 H 3.242903 4.991468 1.871942 8.084205 4.357449 35 H 5.084449 6.085216 3.317764 10.924895 6.118983 36 H 6.859843 8.892857 3.349004 7.722093 8.169664 37 H 6.823197 9.041306 4.066001 5.637483 8.038959 38 H 7.994271 10.234691 5.828123 3.490079 9.040848 39 H 6.579697 8.605889 4.881070 3.490957 7.420447 40 H 5.109488 7.161668 2.511446 5.648274 6.179730 41 H 4.072351 4.328933 4.902368 10.586851 4.387619 42 H 6.988074 5.959731 8.262316 14.807613 6.902129 43 H 6.628162 5.917612 7.425743 14.614082 6.839523 44 H 3.262655 3.967572 4.052664 10.891576 4.125047 45 H 2.527285 4.201077 2.745477 9.134499 3.762565 46 H 5.591100 6.853015 2.959149 9.580233 6.575726 47 H 6.617681 7.836873 3.472865 10.541554 7.684961 48 H 6.028995 6.810046 4.157532 11.270976 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619397 4.331686 4.226574 3.661960 4.345279 19 C 10.280562 8.883288 8.850661 8.888981 9.228020 20 C 7.320888 5.299320 5.225562 4.916104 5.463686 21 C 8.295171 6.323290 6.462115 6.129654 6.763748 22 C 9.166417 7.399306 7.522807 7.323883 7.871965 23 C 9.169138 7.597753 7.555084 7.514611 7.902887 24 C 8.297710 6.772567 6.532892 6.569572 6.831099 25 C 7.331454 5.582436 5.284256 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557431 3.558756 2.529380 3.631770 3.688132 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494187 5.048795 4.347016 5.135725 5.138182 30 C 4.200654 4.366718 3.844400 4.425715 4.666266 31 C 3.552006 3.092121 2.557076 3.118730 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552560 33 H 1.080664 2.847615 3.526455 4.801396 5.821318 34 H 4.364501 2.663456 1.921355 2.472201 3.049021 35 H 4.863114 2.745080 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534686 6.468537 6.753668 6.299219 7.052491 38 H 9.997849 8.253972 8.482726 8.257848 8.857757 39 H 8.554395 7.242201 6.880392 7.045087 7.164569 40 H 6.797961 5.117172 4.578738 4.582197 4.736002 41 H 3.863584 3.802577 2.722952 3.875165 3.838182 42 H 5.318196 6.093941 5.431337 6.189486 6.109519 43 H 4.864079 5.049445 4.694521 5.099553 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753181 4.188162 46 H 5.988324 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711517 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850543 6.217399 5.715612 10.202078 6.705111 27 C 4.868782 7.214313 6.515929 10.419091 7.308479 28 C 6.129099 8.515566 7.875230 11.751151 8.693064 29 C 6.577128 8.977054 8.523975 12.809311 9.494954 30 C 5.864781 8.201885 7.933821 12.641659 9.044853 31 C 4.514000 6.830155 6.574576 11.406431 7.713088 32 H 6.758557 7.926606 7.030995 8.800446 7.105322 33 H 5.676883 7.564091 7.156315 11.192948 8.008627 34 H 2.412662 4.131635 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889208 7.110279 6.236289 9.646887 6.839753 42 H 7.644921 10.048572 9.603941 13.824437 10.567571 43 H 6.510075 8.765695 8.639042 13.542101 9.826068 44 H 3.359335 5.080121 4.953221 9.799773 6.063435 45 H 2.559068 3.872506 3.486171 8.044691 4.415597 46 H 2.756284 4.797770 4.168814 8.517946 5.050222 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949210 7.849425 6.649562 27 C 8.626994 9.520601 9.268625 8.057427 6.989169 28 C 10.013291 10.904906 10.627503 9.395520 8.354357 29 C 10.780207 11.772957 11.622264 10.444064 9.319509 30 C 10.267458 11.363569 11.376868 10.291344 9.073668 31 C 8.911889 10.034649 10.110763 9.076599 7.823986 32 H 7.864954 8.296945 8.020487 7.270360 6.782661 33 H 9.012676 9.970494 10.030216 9.139644 8.090991 34 H 5.029858 5.920568 5.767981 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174319 8.951596 8.567905 7.305646 6.341112 42 H 11.858775 12.839065 12.658869 11.460858 10.359857 43 H 11.003298 12.152287 12.248395 11.207924 9.956679 44 H 7.009008 8.164336 8.485002 7.726776 6.498039 45 H 5.334352 6.431892 6.740053 6.042484 4.861830 46 H 6.414723 7.393657 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110090 5.798270 48 H 7.818086 8.910453 8.888921 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507451 5.412424 6.187834 6.973171 7.047661 33 H 3.029302 3.508521 3.875984 3.858784 3.417018 34 H 3.192592 3.612351 4.998962 5.878810 5.632101 35 H 2.761853 4.048068 5.009109 5.062301 4.101961 36 H 7.271816 8.289981 9.586968 10.019019 9.199549 37 H 8.272369 9.073415 10.446797 11.099632 10.461925 38 H 9.975283 10.539644 11.924937 12.764267 12.310582 39 H 8.075297 8.096903 9.379069 10.520097 10.510205 40 H 5.840323 6.067440 7.410473 8.422182 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977527 4.907883 4.960281 4.030866 45 H 3.453171 4.465114 5.683956 6.108609 5.413783 46 H 3.330039 3.685501 4.786101 5.491259 5.257750 47 H 4.009213 4.748960 5.679621 6.002479 5.433566 48 H 2.665093 3.207618 3.966946 4.283550 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363943 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985346 4.936069 0.000000 35 H 2.822175 7.099967 4.713914 3.478381 0.000000 36 H 7.829330 8.731681 8.488294 5.171523 5.219350 37 H 9.082469 8.325342 9.186820 5.558742 6.815431 38 H 10.966872 9.045832 10.806718 6.942830 8.936764 39 H 9.374318 7.323479 9.420893 4.961547 8.060676 40 H 7.073791 6.435401 7.515603 2.703074 5.604243 41 H 3.371247 5.057740 4.093717 3.176224 4.531418 42 H 3.392061 7.730303 4.620838 6.934224 6.071488 43 H 2.137772 7.852119 3.940481 6.552810 4.572799 44 H 2.797295 5.163312 2.684345 3.641835 2.564980 45 H 4.096389 4.613530 3.793067 2.552807 3.055595 46 H 4.260120 7.310133 6.158546 2.615643 3.063795 47 H 4.433351 8.529831 6.745892 3.862470 2.517341 48 H 3.079646 7.765032 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185484 8.732049 9.991653 7.243305 5.377516 42 H 11.087152 12.184156 13.834856 11.494659 9.442905 43 H 9.714895 11.114560 13.068596 11.478559 9.188261 44 H 5.966037 7.011609 8.965301 8.253394 6.074677 45 H 4.771269 5.428283 7.243949 6.627370 4.575181 46 H 5.814006 6.860874 8.424754 6.308689 3.967775 47 H 5.432696 7.011857 8.900491 7.515380 5.117027 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956892 4.509766 0.000000 45 H 4.539683 7.164235 6.067634 1.773169 0.000000 46 H 3.523848 6.455177 6.092782 4.758808 4.400522 47 H 4.916982 6.925729 6.014429 4.911440 4.844894 48 H 3.563073 5.188437 4.586214 4.420223 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678536440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134473532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2932 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1278 220. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000247 -0.000002989 -0.000001863 2 9 -0.000000751 -0.000001435 -0.000001225 3 9 0.000002127 0.000002643 0.000001293 4 8 0.000000497 0.000001102 -0.000000175 5 7 -0.000001879 0.000000577 0.000000463 6 7 -0.000002241 0.000001552 0.000001549 7 7 -0.000002811 0.000001949 0.000001472 8 7 0.000000331 -0.000000818 -0.000000563 9 7 0.000000097 0.000001980 0.000001229 10 6 -0.000002782 0.000002199 0.000002120 11 6 -0.000002654 0.000001488 0.000001571 12 6 -0.000001280 -0.000000429 0.000000082 13 6 0.000000114 -0.000000101 -0.000000055 14 6 0.000000718 -0.000001403 -0.000000920 15 6 0.000002270 -0.000001089 -0.000001041 16 6 0.000000343 -0.000001839 -0.000001203 17 6 -0.000000364 -0.000002524 -0.000001613 18 6 0.000000062 -0.000001475 -0.000000853 19 6 0.000000195 0.000001356 0.000000883 20 6 0.000000031 -0.000000650 -0.000000404 21 6 -0.000000721 -0.000001038 -0.000000682 22 6 -0.000000565 -0.000000431 -0.000000141 23 6 -0.000000014 0.000000730 0.000000502 24 6 0.000000764 0.000001092 0.000000537 25 6 0.000000729 0.000000413 0.000000116 26 6 0.000000853 0.000000000 0.000000191 27 6 0.000001110 0.000001217 0.000000681 28 6 0.000001352 0.000001603 0.000000801 29 6 0.000001170 0.000000833 0.000000367 30 6 0.000000464 -0.000000214 -0.000000214 31 6 0.000000212 -0.000000463 -0.000000516 32 1 -0.000002954 0.000003052 0.000002468 33 1 -0.000002258 0.000000700 0.000000900 34 1 0.000000515 0.000000415 0.000000199 35 1 0.000000379 -0.000002096 -0.000001261 36 1 -0.000000662 -0.000003145 -0.000001851 37 1 -0.000001304 -0.000001872 -0.000000975 38 1 -0.000001219 -0.000000686 -0.000000212 39 1 0.000001379 0.000001921 0.000001001 40 1 0.000001312 0.000000711 0.000000222 41 1 0.000001493 0.000001794 0.000000982 42 1 0.000001357 0.000001137 0.000000521 43 1 0.000000141 -0.000000812 -0.000000546 44 1 -0.000001696 -0.000001082 -0.000000203 45 1 -0.000001654 -0.000000515 -0.000000053 46 1 0.000002723 -0.000000436 -0.000000767 47 1 0.000002720 -0.000001967 -0.000001740 48 1 0.000002598 -0.000000959 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001143 RMS 0.000000143 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= -3.18D-11 DEPred=-2.57D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.35309210D-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= 2.44355825D-03 Quartic linear search produced a step of -0.19886. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 -0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 -0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 -0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 -0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 -0.00000 0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 -0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 -0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 -0.00000 0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 -0.00000 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1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25110 -0.00000 -0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 -0.00000 0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 -0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 -0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 -0.00000 -0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 -0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -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 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.317037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995459 7.984231 6.706252 2 9 0 -2.014396 10.796727 2.824215 3 9 0 2.463614 9.476467 0.054177 4 8 0 1.049198 8.394202 4.507255 5 7 0 1.083074 11.159920 5.095593 6 7 0 2.108580 10.875428 5.924806 7 7 0 2.701112 12.489737 4.454150 8 7 0 -0.529425 7.361506 6.476573 9 7 0 3.815024 4.264403 11.912643 10 6 0 3.051121 11.699727 5.501999 11 6 0 1.454328 12.114781 4.224533 12 6 0 -0.144486 10.404088 5.144572 13 6 0 -0.084119 9.167657 4.204783 14 6 0 -1.387667 8.321991 4.372557 15 6 0 -1.376621 7.099730 3.447336 16 6 0 -1.519680 7.874206 5.800042 17 6 0 -2.201422 7.296686 8.061913 18 6 0 -0.888163 7.035728 7.764603 19 6 0 3.016129 4.736603 11.211093 20 6 0 0.111780 6.450675 8.664167 21 6 0 -0.089853 6.417351 10.052405 22 6 0 0.857282 5.852931 10.892006 23 6 0 2.034565 5.316140 10.349393 24 6 0 2.251902 5.351162 8.964617 25 6 0 1.295190 5.914890 8.134205 26 6 0 0.062789 9.644544 2.768806 27 6 0 1.203572 9.323564 2.033310 28 6 0 1.350466 9.800572 0.738696 29 6 0 0.394049 10.599763 0.128390 30 6 0 -0.749466 10.926337 0.851607 31 6 0 -0.894108 10.448243 2.145010 32 1 0 4.024316 11.735821 5.972734 33 1 0 0.793202 12.501519 3.462181 34 1 0 0.850097 7.942048 5.352269 35 1 0 -2.242526 8.956703 4.125365 36 1 0 -2.739552 7.104364 8.979580 37 1 0 -0.985692 6.851891 10.484624 38 1 0 0.697494 5.832492 11.965089 39 1 0 3.163892 4.934807 8.549108 40 1 0 1.454616 5.937152 7.061521 41 1 0 1.972552 8.706199 2.480947 42 1 0 0.543242 10.955757 -0.885260 43 1 0 -1.529961 11.547885 0.425549 44 1 0 -0.974887 11.057125 4.874041 45 1 0 -0.276530 10.078918 6.177704 46 1 0 -0.498345 6.482905 3.651030 47 1 0 -2.273706 6.494707 3.601338 48 1 0 -1.346475 7.412729 2.400434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893141 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622003 4.241504 4.796016 0.000000 5 N 5.414209 3.858159 5.491427 2.827806 0.000000 6 N 5.917845 5.159341 6.045447 3.047659 1.349146 7 N 7.604109 5.268681 5.338161 4.416452 2.190414 8 N 2.553794 5.229303 7.394492 2.727036 4.351461 9 N 9.344855 12.619546 13.023638 8.918790 10.073922 10 C 7.198352 5.800466 5.913274 3.990453 2.080810 11 C 6.559037 3.966132 5.036986 3.753234 1.344743 12 C 4.052481 3.005792 5.794375 2.422952 1.442423 13 C 4.016683 2.878508 4.879942 1.405037 2.474872 14 C 2.853981 2.985711 5.900304 2.441653 3.831603 15 C 3.744798 3.803003 5.648877 2.946809 5.025136 16 C 1.735294 4.200169 7.172785 2.922469 4.250470 17 C 1.714943 6.302281 9.520391 4.940310 5.874653 18 C 2.541743 6.310384 8.754558 4.026057 5.293236 19 C 8.184123 11.505260 12.134593 7.885955 9.077172 20 C 3.979970 7.583788 9.424355 4.683585 5.987915 21 C 4.700468 8.667730 10.763036 5.996171 6.959720 22 C 6.075079 9.888220 11.539881 6.874586 7.862157 23 C 6.759611 10.151810 11.112330 6.676526 7.915651 24 C 6.290315 9.249866 9.821349 5.529436 7.076523 25 C 4.973016 7.936100 8.907126 4.400257 6.065352 26 C 5.254807 2.375983 3.627868 2.357660 2.958256 27 C 6.423555 3.626439 2.351181 2.647253 3.572716 28 C 7.602491 4.082158 1.346369 4.033692 4.571856 29 C 7.848442 3.620342 2.355929 4.946531 5.045952 30 C 6.926567 2.346919 3.614125 4.796942 4.628625 31 C 5.593922 1.355657 4.073110 3.684525 3.622385 32 H 7.993104 6.874672 6.524552 4.708011 3.122810 33 H 6.729327 3.346031 4.853423 4.245912 2.133529 34 H 4.077174 4.769232 5.746970 0.978843 3.236489 35 H 2.858949 2.265110 6.244396 3.361204 4.105499 36 H 2.451056 7.214424 10.600124 6.001666 6.793038 37 H 4.426901 8.677663 11.295147 6.499880 7.202817 38 H 6.776670 10.749584 12.580443 7.893373 8.701732 39 H 7.115666 9.692842 9.658205 5.725026 7.416779 40 H 4.911203 7.321495 7.915030 3.567315 5.592873 41 H 6.561674 4.514853 2.593004 2.248521 3.694359 42 H 8.887262 4.508548 2.599744 5.991391 6.008635 43 H 7.368483 2.559788 4.514126 5.766984 5.365424 44 H 4.108818 2.313045 6.128038 3.364908 2.072403 45 H 3.472701 3.844648 6.735645 2.717760 2.046473 46 H 4.221841 4.646622 5.538228 2.604048 5.144134 47 H 3.518537 4.379331 6.626873 3.933250 5.938433 48 H 4.646055 3.475220 4.927547 3.337848 5.216132 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428450 6.389470 0.000000 9 N 9.081399 11.159124 7.616899 0.000000 10 C 1.321597 1.358164 5.708789 9.847028 0.000000 11 C 2.203400 1.322040 5.621439 11.238700 2.086609 12 C 2.430481 3.595003 3.343608 9.958928 3.466748 13 C 3.268470 4.342340 2.936241 9.932590 4.233661 14 C 4.599268 5.839083 2.466981 10.019228 5.691010 15 C 5.704418 6.833284 3.156351 10.327327 6.707199 16 C 4.710326 6.397628 1.304286 8.879958 5.967886 17 C 5.995893 8.001161 2.305011 7.760186 7.316361 18 C 5.206594 7.320397 1.376170 6.856126 6.510778 19 C 8.151910 10.289150 6.471224 1.163349 9.004448 20 C 5.574025 7.803792 2.454857 5.389471 6.796440 21 C 6.461008 8.718017 3.724409 4.831536 7.646922 22 C 7.173861 9.428303 4.867730 3.509041 8.249250 23 C 7.105500 9.309064 5.075067 2.592284 8.079654 24 C 6.307020 8.456084 4.238823 3.509310 7.275490 25 C 5.490900 7.664727 2.858261 4.832212 6.593644 26 C 3.957357 4.230397 4.394374 11.253220 4.541393 27 C 4.286149 4.257670 5.157086 11.402457 4.592537 28 C 5.350308 4.781261 6.512009 12.711424 5.402599 29 C 6.050954 5.254211 7.185996 13.809724 6.094721 30 C 5.823089 5.227717 6.663083 13.695344 6.055471 31 C 4.846183 4.735551 5.331358 12.482887 5.329205 32 H 2.100622 2.150663 6.334433 9.547168 1.081666 33 H 3.230931 2.150410 6.103740 12.181618 3.146733 34 H 3.242885 4.991429 1.871942 8.084205 4.357417 35 H 5.084449 6.085227 3.317763 10.924894 6.118988 36 H 6.859807 8.892839 3.349004 7.722093 8.169629 37 H 6.823145 9.041264 4.066000 5.637483 8.038902 38 H 7.994209 10.234628 5.828123 3.490079 9.040771 39 H 6.579637 8.605802 4.881071 3.490957 7.420360 40 H 5.109439 7.161600 2.511447 5.648274 6.179662 41 H 4.072373 4.328913 4.902358 10.586839 4.387627 42 H 6.988114 5.959765 8.262315 14.807603 6.902175 43 H 6.628199 5.917660 7.425748 14.614080 6.839570 44 H 3.262651 3.967575 4.052672 10.891568 4.125047 45 H 2.527279 4.201076 2.745470 9.134492 3.762561 46 H 5.591098 6.852996 2.959155 9.580248 6.575715 47 H 6.617678 7.836868 3.472872 10.541570 7.684955 48 H 6.029004 6.810046 4.157536 11.270987 6.880183 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324567 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811114 3.913765 2.553549 1.532997 0.000000 16 C 5.413818 2.953151 2.505734 1.501883 2.481030 17 C 7.162683 4.732633 4.781313 3.914690 4.691845 18 C 6.619375 4.331682 4.226574 3.661960 4.345283 19 C 10.280503 8.883274 8.850658 8.888982 9.228030 20 C 7.320852 5.299311 5.225560 4.916105 5.463693 21 C 8.295137 6.323281 6.462113 6.129654 6.763753 22 C 9.166374 7.399295 7.522805 7.323883 7.871972 23 C 9.169084 7.597740 7.555081 7.514612 7.902897 24 C 8.297654 6.772554 6.532890 6.569574 6.831110 25 C 7.331405 5.582425 5.284254 5.209784 5.523510 26 C 3.187097 2.502825 1.520208 2.534756 3.001397 27 C 3.557419 3.558756 2.529378 3.631769 3.688130 28 C 4.185380 4.691572 3.804257 4.784194 4.697689 29 C 4.494202 5.048800 4.347016 5.135729 5.138181 30 C 4.200682 4.366725 3.844402 4.425721 4.666268 31 C 3.552030 3.092128 2.557078 3.118736 3.625109 32 H 3.131239 4.454017 5.157553 6.595784 7.552556 33 H 1.080664 2.847615 3.526441 4.801399 5.821313 34 H 4.364469 2.663452 1.921354 2.472202 3.049023 35 H 4.863128 2.745083 2.170145 1.093045 2.158209 36 H 8.081050 5.685933 5.840136 4.953269 5.697660 37 H 8.534661 6.468531 6.753666 6.299218 7.052494 38 H 9.997808 8.253962 8.482723 8.257848 8.857763 39 H 8.554332 7.242187 6.880389 7.045090 7.164582 40 H 6.797912 5.117162 4.578736 4.582201 4.736014 41 H 3.863557 3.802574 2.722948 3.875161 3.838178 42 H 5.318214 6.093946 5.431337 6.189489 6.109518 43 H 4.864117 5.049454 4.694524 5.099560 5.379665 44 H 2.727925 1.090509 2.193505 2.811198 4.225856 45 H 3.309907 1.091116 2.181705 2.753175 4.188159 46 H 5.988310 4.210886 2.772385 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202074 6.705109 27 C 4.868779 7.214310 6.515924 10.419082 7.308472 28 C 6.129098 8.515565 7.875226 11.751140 8.693057 29 C 6.577131 8.977058 8.523975 12.809303 9.494951 30 C 5.864788 8.201893 7.933825 12.641655 9.044854 31 C 4.514008 6.830163 6.574581 11.406430 7.713091 32 H 6.758534 7.926562 7.030940 8.800335 7.105246 33 H 5.676887 7.564099 7.156304 11.192898 8.008602 34 H 2.412664 4.131637 3.108427 7.020853 3.706477 35 H 2.121049 4.272442 4.332262 9.781117 5.694178 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746884 2.727971 4.584405 2.163212 38 H 6.862380 5.077633 4.648244 2.673116 3.409002 39 H 6.175215 5.882382 4.631249 2.673440 3.409763 40 H 3.766955 4.026876 2.681382 4.593320 2.152995 41 H 4.889201 7.110271 6.236279 9.646874 6.839742 42 H 7.644924 10.048576 9.603941 13.824428 10.567568 43 H 6.510084 8.765706 8.639049 13.542099 9.826072 44 H 3.359353 5.080140 4.953231 9.799767 6.063438 45 H 2.559063 3.872501 3.486165 8.044684 4.415590 46 H 2.756283 4.797770 4.168819 8.517960 5.050231 47 H 2.702938 4.532673 4.420996 9.433009 5.596849 48 H 3.435156 5.726844 5.396896 10.189292 6.502800 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999662 8.949206 7.849421 6.649559 27 C 8.626987 9.520593 9.268616 8.057418 6.989161 28 C 10.013285 10.904897 10.627494 9.395510 8.354348 29 C 10.780204 11.772953 11.622258 10.444057 9.319504 30 C 10.267459 11.363568 11.376866 10.291341 9.073667 31 C 8.911892 10.034650 10.110763 9.076599 7.823987 32 H 7.864873 8.296851 8.020384 7.270260 6.782575 33 H 9.012654 9.970462 10.030172 9.139596 8.090950 34 H 5.029859 5.920569 5.767981 4.661202 3.470827 35 H 6.797950 8.064096 8.383660 7.524505 6.151330 36 H 2.940042 4.261534 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174308 8.951585 8.567893 7.305634 6.341100 42 H 11.858771 12.839059 12.658861 11.460850 10.359851 43 H 11.003302 12.152290 12.248395 11.207923 9.956680 44 H 7.009012 8.164335 8.484998 7.726771 6.498038 45 H 5.334345 6.431884 6.740045 6.042477 4.861823 46 H 6.414730 7.393667 7.255690 6.089245 4.861919 47 H 6.811128 7.960452 8.092371 7.110104 5.798283 48 H 7.818090 8.910460 8.888930 7.764462 6.488300 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507475 5.412452 6.187876 6.973221 7.047708 33 H 3.029287 3.508487 3.875955 3.858777 3.417034 34 H 3.192590 3.612343 4.998954 5.878805 5.632099 35 H 2.761857 4.048070 5.009114 5.062310 4.101972 36 H 7.271818 8.289979 9.586967 10.019023 9.199557 37 H 8.272368 9.073409 10.446792 11.099631 10.461927 38 H 9.975280 10.539636 11.924929 12.764262 12.310582 39 H 8.075293 8.096893 9.379058 10.520088 10.510201 40 H 5.840321 6.067431 7.410464 8.422176 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739374 3.977521 4.907878 4.960279 4.030867 45 H 3.453173 4.465116 5.683959 6.108613 5.413787 46 H 3.330038 3.685496 4.786095 5.491255 5.257748 47 H 4.009214 4.748959 5.679620 6.002481 5.433569 48 H 2.665094 3.207618 3.966946 4.283550 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363978 0.000000 33 H 2.966126 4.162843 0.000000 34 H 4.428293 4.985314 4.936036 0.000000 35 H 2.822185 7.099970 4.713934 3.478381 0.000000 36 H 7.829338 8.731634 8.488305 5.171525 5.219349 37 H 9.082472 8.325269 9.186809 5.558743 6.815427 38 H 10.966873 9.045737 10.806689 6.942831 8.936761 39 H 9.374317 7.323376 9.420835 4.961545 8.060677 40 H 7.073792 6.435323 7.515560 2.703071 5.604245 41 H 3.371247 5.057758 4.093671 3.176212 4.531417 42 H 3.392061 7.730359 4.620834 6.934218 6.071497 43 H 2.137772 7.852170 3.940513 6.552809 4.572812 44 H 2.797298 5.163311 2.684354 3.641837 2.564995 45 H 4.096392 4.613525 3.793071 2.552811 3.055585 46 H 4.260121 7.310122 6.158529 2.615646 3.063795 47 H 4.433354 8.529823 6.745894 3.862473 2.517341 48 H 3.079646 7.765040 5.621505 3.717316 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185476 8.732039 9.991642 7.243291 5.377503 42 H 11.087156 12.184155 13.834851 11.494649 9.442899 43 H 9.714908 11.114566 13.068598 11.478557 9.188262 44 H 5.966055 7.011616 8.965301 8.253387 6.074675 45 H 4.771264 5.428276 7.243941 6.627363 4.575175 46 H 5.814006 6.860879 8.424763 6.308704 3.967789 47 H 5.432696 7.011861 8.900499 7.515397 5.117042 48 H 6.732080 8.111648 9.907451 8.018086 5.634640 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523293 0.000000 44 H 4.465551 5.956890 4.509771 0.000000 45 H 4.539684 7.164240 6.067638 1.773169 0.000000 46 H 3.523842 6.455172 6.092781 4.758817 4.400521 47 H 4.916979 6.925730 6.014433 4.911453 4.844888 48 H 3.563073 5.188436 4.586214 4.420230 4.745641 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327072 0.0737511 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8682363689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8138301132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3071 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2580 479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 -0.000003002 -0.000001819 2 9 -0.000000259 -0.000001710 -0.000000854 3 9 0.000002263 0.000002593 0.000001203 4 8 0.000000552 0.000000618 0.000000506 5 7 -0.000002135 0.000000947 0.000000976 6 7 -0.000002060 0.000001192 0.000001130 7 7 -0.000002759 0.000002285 0.000001849 8 7 0.000000399 -0.000000912 -0.000000672 9 7 0.000000116 0.000001960 0.000001229 10 6 -0.000002880 0.000002309 0.000002012 11 6 -0.000002368 0.000000968 0.000001154 12 6 -0.000001389 -0.000000380 -0.000000026 13 6 0.000000246 -0.000000206 -0.000000116 14 6 0.000000768 -0.000001251 -0.000001050 15 6 0.000002300 -0.000001038 -0.000001097 16 6 0.000000370 -0.000001619 -0.000001091 17 6 -0.000000454 -0.000002516 -0.000001635 18 6 0.000000062 -0.000001380 -0.000000847 19 6 0.000000083 0.000001435 0.000000809 20 6 0.000000015 -0.000000682 -0.000000394 21 6 -0.000000714 -0.000000995 -0.000000613 22 6 -0.000000538 -0.000000470 -0.000000143 23 6 0.000000031 0.000000698 0.000000509 24 6 0.000000786 0.000001106 0.000000579 25 6 0.000000777 0.000000340 0.000000100 26 6 0.000000401 0.000000274 -0.000000067 27 6 0.000001321 0.000001280 0.000000485 28 6 0.000001290 0.000001599 0.000000933 29 6 0.000001157 0.000000902 0.000000241 30 6 0.000000512 -0.000000230 -0.000000175 31 6 -0.000000091 -0.000000572 -0.000000260 32 1 -0.000003017 0.000003076 0.000002476 33 1 -0.000002284 0.000000721 0.000000863 34 1 0.000000594 0.000000385 0.000000266 35 1 0.000000315 -0.000001930 -0.000001399 36 1 -0.000000671 -0.000003181 -0.000001859 37 1 -0.000001300 -0.000001886 -0.000000971 38 1 -0.000001241 -0.000000684 -0.000000225 39 1 0.000001363 0.000001934 0.000000992 40 1 0.000001322 0.000000729 0.000000200 41 1 0.000001416 0.000001878 0.000000885 42 1 0.000001363 0.000001153 0.000000477 43 1 0.000000138 -0.000000813 -0.000000531 44 1 -0.000002001 -0.000001096 -0.000000386 45 1 -0.000001663 -0.000000491 -0.000000066 46 1 0.000002730 -0.000000434 -0.000000770 47 1 0.000002734 -0.000001941 -0.000001725 48 1 0.000002606 -0.000000964 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001348 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 0.000000069 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= 2.27D-11 DEPred=-1.32D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.43274023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11241 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00975 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.091318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014385 10.796716 2.824222 3 9 0 2.463635 9.476475 0.054191 4 8 0 1.049207 8.394197 4.507267 5 7 0 1.083067 11.159943 5.095571 6 7 0 2.108608 10.875454 5.924743 7 7 0 2.701058 12.489803 4.454096 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815001 4.264352 11.912643 10 6 0 3.051118 11.699780 5.501918 11 6 0 1.454272 12.114826 4.224515 12 6 0 -0.144477 10.404087 5.144576 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376608 7.099725 3.447347 16 6 0 -1.519675 7.874210 5.800050 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035729 7.764612 19 6 0 3.016109 4.736562 11.211095 20 6 0 0.111774 6.450665 8.664175 21 6 0 -0.089854 6.417348 10.052413 22 6 0 0.857276 5.852918 10.892012 23 6 0 2.034550 5.316109 10.349398 24 6 0 2.251883 5.351125 8.964620 25 6 0 1.295175 5.914863 8.134210 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203589 9.323564 2.033320 28 6 0 1.350483 9.800574 0.738708 29 6 0 0.394065 10.599762 0.128400 30 6 0 -0.749453 10.926331 0.851615 31 6 0 -0.894096 10.448234 2.145017 32 1 0 4.024328 11.735884 5.972619 33 1 0 0.793113 12.501566 3.462194 34 1 0 0.850103 7.942041 5.352280 35 1 0 -2.242515 8.956701 4.125366 36 1 0 -2.739550 7.104384 8.979591 37 1 0 -0.985686 6.851902 10.484634 38 1 0 0.697491 5.832483 11.965096 39 1 0 3.163865 4.934756 8.549110 40 1 0 1.454598 5.937120 7.061525 41 1 0 1.972570 8.706202 2.480959 42 1 0 0.543259 10.955758 -0.885249 43 1 0 -1.529950 11.547877 0.425557 44 1 0 -0.974895 11.057108 4.874056 45 1 0 -0.276499 10.078920 6.177712 46 1 0 -0.498332 6.482902 3.651045 47 1 0 -2.273693 6.494702 3.601348 48 1 0 -1.346460 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414208 3.858130 5.491407 2.827826 0.000000 6 N 5.917876 5.159313 6.045375 3.047656 1.349146 7 N 7.604108 5.268627 5.338135 4.416495 2.190414 8 N 2.553794 5.229297 7.394499 2.727038 4.351492 9 N 9.344855 12.619546 13.023644 8.918791 10.073982 10 C 7.198375 5.800423 5.913202 3.990471 2.080810 11 C 6.559021 3.966084 5.036995 3.753280 1.344743 12 C 4.052471 3.005788 5.794371 2.422954 1.442423 13 C 4.016679 2.878505 4.879944 1.405037 2.474874 14 C 2.853982 2.985704 5.900308 2.441652 3.831605 15 C 3.744805 3.802997 5.648886 2.946806 5.025138 16 C 1.735294 4.200160 7.172789 2.922469 4.250482 17 C 1.714943 6.302270 9.520395 4.940308 5.874669 18 C 2.541743 6.310377 8.754564 4.026057 5.293267 19 C 8.184123 11.505259 12.134599 7.885956 9.077230 20 C 3.979970 7.583783 9.424361 4.683586 5.987958 21 C 4.700469 8.667724 10.763039 5.996168 6.959758 22 C 6.075080 9.888217 11.539884 6.874584 7.862203 23 C 6.759610 10.151808 11.112337 6.676527 7.915706 24 C 6.290314 9.249865 9.821359 5.529440 7.076584 25 C 4.973015 7.936098 8.907136 4.400262 6.065408 26 C 5.254804 2.375982 3.627868 2.357662 2.958240 27 C 6.423556 3.626439 2.351181 2.647257 3.572701 28 C 7.602491 4.082157 1.346370 4.033696 4.571832 29 C 7.848438 3.620342 2.355929 4.946535 5.045920 30 C 6.926559 2.346919 3.614125 4.796944 4.628592 31 C 5.593913 1.355657 4.073110 3.684525 3.622358 32 H 7.993140 6.874627 6.524453 4.708023 3.122810 33 H 6.729289 3.345978 4.853484 4.245968 2.133529 34 H 4.077172 4.769229 5.746975 0.978843 3.236521 35 H 2.858950 2.265100 6.244396 3.361204 4.105492 36 H 2.451056 7.214413 10.600128 6.001664 6.793053 37 H 4.426903 8.677655 11.295147 6.499875 7.202844 38 H 6.776671 10.749580 12.580445 7.893370 8.701774 39 H 7.115665 9.692843 9.658218 5.725033 7.416846 40 H 4.911201 7.321493 7.915044 3.567324 5.592932 41 H 6.561679 4.514852 2.593004 2.248526 3.694354 42 H 8.887258 4.508549 2.599745 5.991395 6.008602 43 H 7.368472 2.559788 4.514127 5.766984 5.365388 44 H 4.108780 2.313042 6.128049 3.364909 2.072402 45 H 3.472709 3.844656 6.735636 2.717752 2.046475 46 H 4.221848 4.646617 5.538238 2.604043 5.144141 47 H 3.518548 4.379326 6.626882 3.933247 5.938435 48 H 4.646061 3.475216 4.927556 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159249 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233656 14 C 4.599273 5.839085 2.466981 10.019225 5.691014 15 C 5.704415 6.833289 3.156344 10.327313 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995945 8.001188 2.305011 7.760187 7.316412 18 C 5.206655 7.320448 1.376170 6.856125 6.510845 19 C 8.151998 10.289268 6.471223 1.163349 9.004573 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461084 8.718088 3.724409 4.831536 7.647013 22 C 7.173944 9.428390 4.867729 3.509041 8.249355 23 C 7.105587 9.309173 5.075066 2.592284 8.079773 24 C 6.307107 8.456200 4.238822 3.509310 7.275611 25 C 5.490982 7.664828 2.858261 4.832212 6.593752 26 C 3.957317 4.230377 4.394375 11.253223 4.541355 27 C 4.286093 4.257657 5.157091 11.402461 4.592487 28 C 5.350241 4.781225 6.512014 12.711429 5.402528 29 C 6.050888 5.254152 7.185998 13.809729 6.094642 30 C 5.823034 5.227651 6.663083 13.695347 6.055401 31 C 4.846141 4.735502 5.331357 12.482889 5.329153 32 H 2.100622 2.150663 6.334498 9.547329 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242910 4.991484 1.871944 8.084206 4.357461 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859862 8.892865 3.349003 7.722093 8.169682 37 H 6.823213 9.041317 4.066000 5.637483 8.038979 38 H 7.994290 10.234711 5.828122 3.490079 9.040874 39 H 6.579724 8.605932 4.881070 3.490956 7.420488 40 H 5.109515 7.161704 2.511446 5.648274 6.179766 41 H 4.072321 4.328926 4.902366 10.586843 4.387592 42 H 6.988044 5.959698 8.262317 14.807608 6.902089 43 H 6.628145 5.917582 7.425746 14.614082 6.839496 44 H 3.262657 3.967569 4.052659 10.891572 4.125048 45 H 2.527290 4.201078 2.745481 9.134495 3.762568 46 H 5.591096 6.853017 2.959148 9.580230 6.575724 47 H 6.617682 7.836872 3.472863 10.541551 7.684961 48 H 6.028987 6.810039 4.157531 11.270973 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732629 4.781311 3.914690 4.691847 18 C 6.619405 4.331685 4.226574 3.661960 4.345279 19 C 10.280584 8.883288 8.850661 8.888980 9.228017 20 C 7.320901 5.299319 5.225561 4.916103 5.463685 21 C 8.295178 6.323285 6.462112 6.129653 6.763748 22 C 9.166429 7.399302 7.522805 7.323882 7.871964 23 C 9.169158 7.597753 7.555083 7.514610 7.902885 24 C 8.297736 6.772570 6.532894 6.569572 6.831095 25 C 7.331478 5.582441 5.284259 5.209782 5.523496 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557432 3.558753 2.529379 3.631772 3.688135 28 C 4.185378 4.691568 3.804257 4.784196 4.697694 29 C 4.494176 5.048796 4.347016 5.135729 5.138185 30 C 4.200640 4.366720 3.844401 4.425718 4.666268 31 C 3.551996 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526463 4.801395 5.821322 34 H 4.364517 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685928 5.840134 4.953269 5.697663 37 H 8.534686 6.468529 6.753663 6.299217 7.052492 38 H 9.997857 8.253967 8.482723 8.257847 8.857756 39 H 8.554428 7.242207 6.880396 7.045087 7.164564 40 H 6.797990 5.117180 4.578743 4.582197 4.735997 41 H 3.863591 3.802572 2.722950 3.875166 3.838185 42 H 5.318184 6.093941 5.431337 6.189489 6.109522 43 H 4.864062 5.049449 4.694522 5.099555 5.379663 44 H 2.727916 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988330 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148580 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715612 10.202076 6.705110 27 C 4.868783 7.214312 6.515928 10.419086 7.308477 28 C 6.129100 8.515566 7.875229 11.751145 8.693061 29 C 6.577131 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201887 7.933823 12.641658 9.044854 31 C 4.514003 6.830156 6.574578 11.406432 7.713090 32 H 6.758571 7.926630 7.031022 8.800491 7.105356 33 H 5.676882 7.564083 7.156317 11.192965 8.008635 34 H 2.412663 4.131636 3.108427 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889207 7.110277 6.236286 9.646880 6.839748 42 H 7.644924 10.048575 9.603942 13.824432 10.567570 43 H 6.510078 8.765698 8.639045 13.542101 9.826070 44 H 3.359329 5.080110 4.953213 9.799769 6.063428 45 H 2.559075 3.872507 3.486172 8.044688 4.415596 46 H 2.756284 4.797772 4.168815 8.517943 5.050222 47 H 2.702939 4.532676 4.420992 9.432991 5.596839 48 H 3.435156 5.726845 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967991 8.999663 8.949209 7.849426 6.649563 27 C 8.626989 9.520595 9.268621 8.057426 6.989169 28 C 10.013286 10.904899 10.627499 9.395518 8.354355 29 C 10.780204 11.772954 11.622262 10.444064 9.319510 30 C 10.267457 11.363567 11.376868 10.291345 9.073670 31 C 8.911889 10.034648 10.110764 9.076602 7.823989 32 H 7.864988 8.296984 8.020531 7.270405 6.782701 33 H 9.012676 9.970499 10.030231 9.139667 8.091011 34 H 5.029857 5.920567 5.767982 4.661205 3.470831 35 H 6.797952 8.064098 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174311 8.951588 8.567899 7.305643 6.341110 42 H 11.858771 12.839061 12.658866 11.460857 10.359857 43 H 11.003298 12.152288 12.248396 11.207926 9.956681 44 H 7.008998 8.164327 8.484998 7.726775 6.498038 45 H 5.334347 6.431887 6.740050 6.042484 4.861832 46 H 6.414723 7.393657 7.255675 6.089227 4.861903 47 H 6.811122 7.960442 8.092355 7.110084 5.798264 48 H 7.818085 8.910453 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507429 5.412388 6.187787 6.973126 7.047627 33 H 3.029312 3.508543 3.876003 3.858792 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009113 5.062306 4.101965 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272365 9.073408 10.446790 11.099628 10.461923 38 H 9.975279 10.539637 11.924929 12.764262 12.310580 39 H 8.075300 8.096903 9.379068 10.520097 10.510207 40 H 5.840327 6.067442 7.410475 8.422184 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960288 4.030875 45 H 3.453172 4.465110 5.683952 6.108609 5.413788 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009214 4.748964 5.679626 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283554 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162842 0.000000 34 H 4.428293 4.985356 4.936086 0.000000 35 H 2.822178 7.099966 4.713905 3.478382 0.000000 36 H 7.829332 8.731708 8.488283 5.171524 5.219350 37 H 9.082467 8.325371 9.186811 5.558739 6.815430 38 H 10.966871 9.045870 10.806718 6.942828 8.936763 39 H 9.374322 7.323527 9.420924 4.961550 8.060676 40 H 7.073795 6.435441 7.515631 2.703080 5.604243 41 H 3.371247 5.057705 4.093743 3.176218 4.531420 42 H 3.392062 7.730252 4.620845 6.934221 6.071494 43 H 2.137771 7.852086 3.940471 6.552809 4.572803 44 H 2.797304 5.163314 2.684337 3.641834 2.564976 45 H 4.096395 4.613535 3.793063 2.552807 3.055604 46 H 4.260118 7.310129 6.158556 2.615638 3.063795 47 H 4.433351 8.529829 6.745894 3.862467 2.517341 48 H 3.079644 7.765020 5.621514 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732040 9.991643 7.243303 5.377518 42 H 11.087154 12.184152 13.834851 11.494659 9.442907 43 H 9.714899 11.114560 13.068595 11.478562 9.188264 44 H 5.966025 7.011595 8.965290 8.253396 6.074679 45 H 4.771269 5.428275 7.243942 6.627372 4.575186 46 H 5.814009 6.860876 8.424754 6.308683 3.967769 47 H 5.432700 7.011860 8.900492 7.515373 5.117019 48 H 6.732083 8.111646 9.907444 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509777 0.000000 45 H 4.539675 7.164236 6.067641 1.773169 0.000000 46 H 3.523850 6.455178 6.092781 4.758805 4.400523 47 H 4.916986 6.925734 6.014431 4.911436 4.844900 48 H 3.563079 5.188441 4.586214 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678040905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133977803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000202 -0.000003005 -0.000001926 2 9 -0.000000713 -0.000001505 -0.000000944 3 9 0.000001974 0.000002662 0.000001383 4 8 0.000000667 0.000000814 0.000000348 5 7 -0.000002098 0.000000363 0.000000638 6 7 -0.000002395 0.000001698 0.000001430 7 7 -0.000002744 0.000001979 0.000002033 8 7 0.000000517 -0.000000847 -0.000000627 9 7 0.000000141 0.000001976 0.000001234 10 6 -0.000002515 0.000002357 0.000001813 11 6 -0.000002408 0.000001380 0.000001188 12 6 -0.000001401 -0.000000357 0.000000059 13 6 0.000000038 -0.000000123 -0.000000072 14 6 0.000000698 -0.000001254 -0.000000929 15 6 0.000002306 -0.000001259 -0.000001188 16 6 0.000000305 -0.000001624 -0.000001126 17 6 -0.000000306 -0.000002589 -0.000001502 18 6 -0.000000050 -0.000001398 -0.000000942 19 6 0.000000123 0.000001354 0.000000926 20 6 0.000000029 -0.000000677 -0.000000457 21 6 -0.000000679 -0.000001108 -0.000000468 22 6 -0.000000819 -0.000000301 -0.000000099 23 6 0.000000133 0.000000691 0.000000363 24 6 0.000000816 0.000001082 0.000000494 25 6 0.000000792 0.000000426 0.000000125 26 6 0.000000621 0.000000103 0.000000091 27 6 0.000001069 0.000001267 0.000000675 28 6 0.000001635 0.000001589 0.000000565 29 6 0.000001073 0.000000827 0.000000453 30 6 0.000000419 -0.000000206 -0.000000280 31 6 0.000000385 -0.000000501 -0.000000455 32 1 -0.000003024 0.000003024 0.000002487 33 1 -0.000002344 0.000000683 0.000000805 34 1 0.000000524 0.000000503 0.000000128 35 1 0.000000367 -0.000002045 -0.000001277 36 1 -0.000000714 -0.000003121 -0.000001906 37 1 -0.000001290 -0.000001893 -0.000000968 38 1 -0.000001234 -0.000000690 -0.000000203 39 1 0.000001392 0.000001926 0.000000969 40 1 0.000001338 0.000000691 0.000000221 41 1 0.000001491 0.000001813 0.000000938 42 1 0.000001370 0.000001140 0.000000494 43 1 0.000000172 -0.000000814 -0.000000554 44 1 -0.000001750 -0.000001012 -0.000000283 45 1 -0.000001711 -0.000000720 -0.000000098 46 1 0.000002690 -0.000000430 -0.000000763 47 1 0.000002726 -0.000001913 -0.000001712 48 1 0.000002587 -0.000000957 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000054 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= -1.23D-11 DEPred=-2.09D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.35489522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55460 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65993 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-5.502198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984244 6.706259 2 9 0 -2.014389 10.796723 2.824217 3 9 0 2.463629 9.476466 0.054189 4 8 0 1.049202 8.394201 4.507265 5 7 0 1.083069 11.159937 5.095577 6 7 0 2.108598 10.875450 5.924766 7 7 0 2.701077 12.489780 4.454111 8 7 0 -0.529425 7.361504 6.476579 9 7 0 3.815011 4.264369 11.912641 10 6 0 3.051119 11.699764 5.501945 11 6 0 1.454292 12.114810 4.224519 12 6 0 -0.144481 10.404090 5.144575 13 6 0 -0.084113 9.167656 4.204790 14 6 0 -1.387663 8.321992 4.372563 15 6 0 -1.376615 7.099729 3.447344 16 6 0 -1.519678 7.874210 5.800049 17 6 0 -2.201421 7.296694 8.061920 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016118 4.736576 11.211092 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089855 6.417344 10.052410 22 6 0 0.857277 5.852917 10.892009 23 6 0 2.034556 5.316119 10.349395 24 6 0 2.251892 5.351142 8.964618 25 6 0 1.295182 5.914876 8.134207 26 6 0 0.062797 9.644541 2.768812 27 6 0 1.203583 9.323562 2.033319 28 6 0 1.350478 9.800570 0.738705 29 6 0 0.394062 10.599759 0.128397 30 6 0 -0.749455 10.926332 0.851611 31 6 0 -0.894099 10.448238 2.145013 32 1 0 4.024323 11.735865 5.972658 33 1 0 0.793145 12.501548 3.462185 34 1 0 0.850099 7.942045 5.352278 35 1 0 -2.242521 8.956704 4.125368 36 1 0 -2.739552 7.104374 8.979587 37 1 0 -0.985692 6.851889 10.484630 38 1 0 0.697490 5.832477 11.965092 39 1 0 3.163879 4.934781 8.549108 40 1 0 1.454607 5.937138 7.061524 41 1 0 1.972563 8.706199 2.480959 42 1 0 0.543257 10.955752 -0.885254 43 1 0 -1.529951 11.547878 0.425551 44 1 0 -0.974893 11.057116 4.874053 45 1 0 -0.276508 10.078921 6.177710 46 1 0 -0.498339 6.482905 3.651040 47 1 0 -2.273700 6.494706 3.601347 48 1 0 -1.346469 7.412726 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241504 4.796018 0.000000 5 N 5.414211 3.858140 5.491413 2.827818 0.000000 6 N 5.917868 5.159323 6.045401 3.047659 1.349146 7 N 7.604111 5.268645 5.338141 4.416479 2.190414 8 N 2.553794 5.229302 7.394494 2.727036 4.351482 9 N 9.344855 12.619548 13.023635 8.918789 10.073962 10 C 7.198370 5.800438 5.913226 3.990465 2.080810 11 C 6.559029 3.966099 5.036990 3.753263 1.344743 12 C 4.052477 3.005791 5.794373 2.422952 1.442423 13 C 4.016681 2.878507 4.879943 1.405037 2.474873 14 C 2.853982 2.985708 5.900306 2.441653 3.831605 15 C 3.744801 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200166 7.172786 2.922469 4.250479 17 C 1.714943 6.302279 9.520392 4.940308 5.874667 18 C 2.541743 6.310383 8.754559 4.026056 5.293259 19 C 8.184123 11.505262 12.134591 7.885955 9.077212 20 C 3.979970 7.583788 9.424355 4.683584 5.987946 21 C 4.700469 8.667731 10.763036 5.996170 6.959751 22 C 6.075080 9.888223 11.539880 6.874585 7.862192 23 C 6.759611 10.151811 11.112329 6.676525 7.915689 24 C 6.290315 9.249867 9.821348 5.529437 7.076562 25 C 4.973016 7.936100 8.907126 4.400258 6.065388 26 C 5.254806 2.375983 3.627868 2.357661 2.958245 27 C 6.423556 3.626439 2.351181 2.647254 3.572705 28 C 7.602492 4.082157 1.346369 4.033693 4.571840 29 C 7.848441 3.620342 2.355929 4.946532 5.045931 30 C 6.926565 2.346919 3.614125 4.796943 4.628603 31 C 5.593919 1.355657 4.073110 3.684525 3.622366 32 H 7.993130 6.874643 6.524487 4.708019 3.122810 33 H 6.729305 3.345994 4.853460 4.245947 2.133530 34 H 4.077172 4.769231 5.746971 0.978843 3.236510 35 H 2.858949 2.265106 6.244397 3.361204 4.105495 36 H 2.451056 7.214422 10.600125 6.001664 6.793051 37 H 4.426902 8.677665 11.295146 6.499878 7.202843 38 H 6.776670 10.749587 12.580442 7.893372 8.701766 39 H 7.115666 9.692842 9.658204 5.725027 7.416819 40 H 4.911202 7.321493 7.915031 3.567317 5.592907 41 H 6.561676 4.514853 2.593004 2.248523 3.694355 42 H 8.887261 4.508548 2.599744 5.991392 6.008613 43 H 7.368480 2.559787 4.514126 5.766984 5.365400 44 H 4.108795 2.313047 6.128048 3.364909 2.072402 45 H 3.472709 3.844657 6.735638 2.717753 2.046474 46 H 4.221845 4.646619 5.538231 2.604046 5.144139 47 H 3.518542 4.379329 6.626878 3.933249 5.938435 48 H 4.646057 3.475217 4.927552 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389502 0.000000 9 N 9.081458 11.159207 7.616898 0.000000 10 C 1.321597 1.358164 5.708828 9.847114 0.000000 11 C 2.203400 1.322040 5.621462 11.238757 2.086609 12 C 2.430481 3.595003 3.343612 9.958938 3.466748 13 C 3.268464 4.342344 2.936242 9.932591 4.233658 14 C 4.599273 5.839084 2.466981 10.019226 5.691013 15 C 5.704419 6.833287 3.156347 10.327318 6.707201 16 C 4.710348 6.397641 1.304286 8.879957 5.967907 17 C 5.995930 8.001182 2.305011 7.760187 7.316398 18 C 5.206637 7.320433 1.376170 6.856126 6.510825 19 C 8.151970 10.289229 6.471224 1.163349 9.004532 20 C 5.574077 7.803843 2.454857 5.389471 6.796502 21 C 6.461064 8.718070 3.724409 4.831536 7.646988 22 C 7.173921 9.428366 4.867730 3.509041 8.249325 23 C 7.105560 9.309137 5.075066 2.592284 8.079734 24 C 6.307077 8.456157 4.238823 3.509310 7.275567 25 C 5.490953 7.664790 2.858261 4.832212 6.593713 26 C 3.957332 4.230382 4.394374 11.253220 4.541368 27 C 4.286113 4.257659 5.157088 11.402456 4.592504 28 C 5.350265 4.781235 6.512010 12.711423 5.402552 29 C 6.050912 5.254170 7.185997 13.809724 6.094668 30 C 5.823053 5.227671 6.663083 13.695345 6.055424 31 C 4.846156 4.735517 5.331358 12.482888 5.329170 32 H 2.100622 2.150663 6.334477 9.547275 1.081666 33 H 3.230931 2.150410 6.103755 12.181667 3.146733 34 H 3.242904 4.991465 1.871942 8.084205 4.357447 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859847 8.892861 3.349004 7.722094 8.169668 37 H 6.823198 9.041308 4.066001 5.637483 8.038961 38 H 7.994269 10.234690 5.828123 3.490079 9.040847 39 H 6.579691 8.605881 4.881071 3.490957 7.420439 40 H 5.109486 7.161662 2.511446 5.648274 6.179725 41 H 4.072341 4.328919 4.902360 10.586837 4.387604 42 H 6.988069 5.959718 8.262315 14.807603 6.902118 43 H 6.628164 5.917607 7.425747 14.614081 6.839521 44 H 3.262654 3.967573 4.052663 10.891570 4.125047 45 H 2.527285 4.201077 2.745477 9.134494 3.762565 46 H 5.591100 6.853009 2.959151 9.580237 6.575722 47 H 6.617683 7.836870 3.472866 10.541557 7.684960 48 H 6.028996 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953151 2.505733 1.501883 2.481029 17 C 7.162690 4.732633 4.781312 3.914690 4.691845 18 C 6.619397 4.331686 4.226574 3.661960 4.345280 19 C 10.280557 8.883283 8.850660 8.888981 9.228022 20 C 7.320887 5.299318 5.225561 4.916104 5.463687 21 C 8.295170 6.323288 6.462114 6.129654 6.763749 22 C 9.166415 7.399303 7.522806 7.323883 7.871966 23 C 9.169134 7.597749 7.555082 7.514611 7.902889 24 C 8.297706 6.772563 6.532891 6.569572 6.831101 25 C 7.331451 5.582434 5.284256 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534756 3.001397 27 C 3.557426 3.558754 2.529378 3.631771 3.688133 28 C 4.185377 4.691570 3.804257 4.784196 4.697691 29 C 4.494183 5.048798 4.347016 5.135729 5.138183 30 C 4.200653 4.366723 3.844402 4.425720 4.666267 31 C 3.552006 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595789 7.552557 33 H 1.080664 2.847615 3.526454 4.801396 5.821317 34 H 4.364500 2.663455 1.921355 2.472201 3.049020 35 H 4.863115 2.745083 2.170145 1.093045 2.158209 36 H 8.081056 5.685933 5.840135 4.953269 5.697660 37 H 8.534686 6.468536 6.753667 6.299219 7.052492 38 H 9.997847 8.253969 8.482725 8.257848 8.857758 39 H 8.554390 7.242197 6.880391 7.045087 7.164571 40 H 6.797958 5.117170 4.578737 4.582198 4.736004 41 H 3.863578 3.802572 2.722949 3.875164 3.838182 42 H 5.318193 6.093944 5.431337 6.189489 6.109519 43 H 4.864079 5.049452 4.694523 5.099558 5.379663 44 H 2.727920 1.090509 2.193504 2.811187 4.225848 45 H 3.309905 1.091116 2.181705 2.753184 4.188165 46 H 5.988322 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202074 6.705109 27 C 4.868781 7.214311 6.515925 10.419081 7.308473 28 C 6.129099 8.515565 7.875226 11.751139 8.693057 29 C 6.577131 8.977058 8.523975 12.809303 9.494951 30 C 5.864787 8.201892 7.933825 12.641656 9.044854 31 C 4.514006 6.830161 6.574581 11.406431 7.713091 32 H 6.758559 7.926610 7.030997 8.800439 7.105321 33 H 5.676884 7.564092 7.156315 11.192943 8.008626 34 H 2.412662 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824478 2.746885 2.727971 4.584406 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889203 7.110272 6.236280 9.646873 6.839742 42 H 7.644924 10.048576 9.603941 13.824427 10.567568 43 H 6.510082 8.765704 8.639049 13.542100 9.826072 44 H 3.359337 5.080122 4.953221 9.799768 6.063433 45 H 2.559072 3.872509 3.486172 8.044686 4.415595 46 H 2.756284 4.797771 4.168816 8.517949 5.050224 47 H 2.702938 4.532673 4.420992 9.432997 5.596841 48 H 3.435155 5.726844 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967992 8.999663 8.949207 7.849422 6.649559 27 C 8.626987 9.520593 9.268616 8.057418 6.989161 28 C 10.013285 10.904897 10.627493 9.395509 8.354348 29 C 10.780205 11.772953 11.622258 10.444057 9.319504 30 C 10.267460 11.363569 11.376867 10.291341 9.073667 31 C 8.911893 10.034651 10.110764 9.076600 7.823987 32 H 7.864955 8.296944 8.020482 7.270353 6.782656 33 H 9.012674 9.970491 10.030212 9.139640 8.090988 34 H 5.029858 5.920568 5.767981 4.661202 3.470828 35 H 6.797952 8.064097 8.383660 7.524504 6.151329 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174308 8.951584 8.567892 7.305633 6.341100 42 H 11.858772 12.839060 12.658861 11.460849 10.359851 43 H 11.003303 12.152291 12.248396 11.207923 9.956680 44 H 7.009006 8.164332 8.484998 7.726772 6.498036 45 H 5.334350 6.431889 6.740049 6.042480 4.861827 46 H 6.414725 7.393660 7.255681 6.089234 4.861909 47 H 6.811122 7.960444 8.092360 7.110092 5.798271 48 H 7.818087 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412410 6.187817 6.973158 7.047654 33 H 3.029300 3.508520 3.875983 3.858784 3.417019 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761857 4.048071 5.009115 5.062309 4.101970 36 H 7.271818 8.289979 9.586968 10.019023 9.199556 37 H 8.272369 9.073409 10.446792 11.099632 10.461929 38 H 9.975281 10.539636 11.924928 12.764263 12.310583 39 H 8.075294 8.096892 9.379057 10.520087 10.510201 40 H 5.840321 6.067431 7.410464 8.422176 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907887 4.960289 4.030876 45 H 3.453172 4.465111 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207622 3.966950 4.283552 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363940 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985343 4.936068 0.000000 35 H 2.822183 7.099968 4.713915 3.478381 0.000000 36 H 7.829337 8.731686 8.488295 5.171523 5.219350 37 H 9.082474 8.325345 9.186819 5.558741 6.815430 38 H 10.966875 9.045832 10.806715 6.942829 8.936763 39 H 9.374317 7.323470 9.420888 4.961546 8.060676 40 H 7.073791 6.435395 7.515601 2.703073 5.604244 41 H 3.371247 5.057723 4.093715 3.176214 4.531419 42 H 3.392061 7.730288 4.620839 6.934218 6.071497 43 H 2.137771 7.852114 3.940483 6.552809 4.572809 44 H 2.797305 5.163312 2.684346 3.641834 2.564983 45 H 4.096396 4.613530 3.793067 2.552807 3.055599 46 H 4.260118 7.310128 6.158544 2.615642 3.063795 47 H 4.433353 8.529828 6.745892 3.862469 2.517341 48 H 3.079645 7.765029 5.621508 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732039 9.991641 7.243291 5.377504 42 H 11.087156 12.184155 13.834852 11.494648 9.442898 43 H 9.714906 11.114568 13.068600 11.478557 9.188260 44 H 5.966037 7.011607 8.965297 8.253390 6.074674 45 H 4.771271 5.428282 7.243946 6.627365 4.575178 46 H 5.814007 6.860876 8.424757 6.308692 3.967778 47 H 5.432696 7.011857 8.900492 7.515382 5.117029 48 H 6.732081 8.111646 9.907446 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956900 4.509779 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523845 6.455172 6.092779 4.758809 4.400523 47 H 4.916983 6.925732 6.014432 4.911442 4.844897 48 H 3.563078 5.188438 4.586212 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678669671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134606781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000001 -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000225 -0.000003021 -0.000001878 2 9 -0.000000375 -0.000001650 -0.000000873 3 9 0.000002175 0.000002626 0.000001260 4 8 0.000000600 0.000000668 0.000000437 5 7 -0.000001964 0.000000993 0.000000874 6 7 -0.000002151 0.000001217 0.000001217 7 7 -0.000002980 0.000002306 0.000001798 8 7 0.000000390 -0.000000934 -0.000000653 9 7 0.000000121 0.000001958 0.000001227 10 6 -0.000002814 0.000002219 0.000002097 11 6 -0.000002366 0.000000979 0.000001064 12 6 -0.000001479 -0.000000373 0.000000029 13 6 0.000000199 -0.000000163 -0.000000184 14 6 0.000000787 -0.000001283 -0.000000958 15 6 0.000002317 -0.000001082 -0.000001123 16 6 0.000000411 -0.000001608 -0.000001075 17 6 -0.000000401 -0.000002539 -0.000001580 18 6 0.000000068 -0.000001362 -0.000000880 19 6 0.000000062 0.000001440 0.000000831 20 6 0.000000034 -0.000000681 -0.000000421 21 6 -0.000000697 -0.000001033 -0.000000587 22 6 -0.000000565 -0.000000442 -0.000000144 23 6 0.000000049 0.000000698 0.000000457 24 6 0.000000787 0.000001093 0.000000607 25 6 0.000000756 0.000000387 0.000000121 26 6 0.000000395 0.000000236 -0.000000034 27 6 0.000001227 0.000001272 0.000000543 28 6 0.000001418 0.000001561 0.000000823 29 6 0.000001134 0.000000894 0.000000300 30 6 0.000000465 -0.000000218 -0.000000189 31 6 0.000000068 -0.000000582 -0.000000303 32 1 -0.000002963 0.000003070 0.000002497 33 1 -0.000002248 0.000000688 0.000000908 34 1 0.000000574 0.000000421 0.000000218 35 1 0.000000352 -0.000001944 -0.000001368 36 1 -0.000000695 -0.000003159 -0.000001854 37 1 -0.000001308 -0.000001880 -0.000000971 38 1 -0.000001234 -0.000000682 -0.000000224 39 1 0.000001361 0.000001929 0.000000986 40 1 0.000001322 0.000000713 0.000000202 41 1 0.000001430 0.000001868 0.000000889 42 1 0.000001368 0.000001151 0.000000474 43 1 0.000000149 -0.000000814 -0.000000544 44 1 -0.000001886 -0.000001020 -0.000000367 45 1 -0.000001707 -0.000000594 -0.000000086 46 1 0.000002715 -0.000000429 -0.000000760 47 1 0.000002724 -0.000001934 -0.000001721 48 1 0.000002599 -0.000000958 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000045 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-5.50D-12 R= 4.96D-01 Trust test= 4.96D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.61610360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.023933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014385 10.796717 2.824222 3 9 0 2.463635 9.476474 0.054191 4 8 0 1.049207 8.394197 4.507267 5 7 0 1.083066 11.159943 5.095571 6 7 0 2.108608 10.875454 5.924742 7 7 0 2.701056 12.489804 4.454096 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815000 4.264352 11.912644 10 6 0 3.051118 11.699781 5.501918 11 6 0 1.454271 12.114827 4.224516 12 6 0 -0.144477 10.404087 5.144576 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376608 7.099725 3.447347 16 6 0 -1.519675 7.874209 5.800050 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035729 7.764611 19 6 0 3.016109 4.736562 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089854 6.417349 10.052413 22 6 0 0.857276 5.852919 10.892012 23 6 0 2.034550 5.316109 10.349398 24 6 0 2.251882 5.351124 8.964620 25 6 0 1.295175 5.914862 8.134209 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203588 9.323563 2.033320 28 6 0 1.350483 9.800573 0.738708 29 6 0 0.394065 10.599762 0.128400 30 6 0 -0.749452 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024328 11.735885 5.972619 33 1 0 0.793111 12.501567 3.462194 34 1 0 0.850102 7.942040 5.352280 35 1 0 -2.242515 8.956701 4.125366 36 1 0 -2.739550 7.104384 8.979591 37 1 0 -0.985685 6.851903 10.484634 38 1 0 0.697492 5.832485 11.965096 39 1 0 3.163865 4.934754 8.549110 40 1 0 1.454598 5.937118 7.061525 41 1 0 1.972569 8.706202 2.480959 42 1 0 0.543259 10.955758 -0.885249 43 1 0 -1.529949 11.547877 0.425557 44 1 0 -0.974895 11.057107 4.874056 45 1 0 -0.276499 10.078919 6.177712 46 1 0 -0.498332 6.482902 3.651045 47 1 0 -2.273693 6.494702 3.601348 48 1 0 -1.346460 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414208 3.858130 5.491407 2.827826 0.000000 6 N 5.917875 5.159312 6.045375 3.047655 1.349146 7 N 7.604108 5.268626 5.338136 4.416496 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351492 9 N 9.344855 12.619546 13.023644 8.918791 10.073983 10 C 7.198375 5.800422 5.913202 3.990472 2.080810 11 C 6.559020 3.966083 5.036996 3.753280 1.344743 12 C 4.052471 3.005787 5.794371 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900308 2.441653 3.831605 15 C 3.744805 3.802998 5.648885 2.946806 5.025138 16 C 1.735294 4.200160 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940308 5.874669 18 C 2.541743 6.310377 8.754563 4.026057 5.293266 19 C 8.184123 11.505260 12.134599 7.885956 9.077231 20 C 3.979970 7.583784 9.424361 4.683585 5.987958 21 C 4.700469 8.667724 10.763038 5.996168 6.959758 22 C 6.075080 9.888217 11.539883 6.874584 7.862202 23 C 6.759610 10.151808 11.112337 6.676527 7.915707 24 C 6.290314 9.249866 9.821359 5.529441 7.076585 25 C 4.973015 7.936099 8.907136 4.400263 6.065409 26 C 5.254804 2.375982 3.627868 2.357662 2.958240 27 C 6.423556 3.626439 2.351181 2.647257 3.572701 28 C 7.602491 4.082157 1.346370 4.033696 4.571832 29 C 7.848438 3.620342 2.355929 4.946535 5.045920 30 C 6.926560 2.346919 3.614125 4.796944 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993140 6.874627 6.524454 4.708023 3.122810 33 H 6.729289 3.345976 4.853486 4.245969 2.133529 34 H 4.077172 4.769229 5.746975 0.978843 3.236521 35 H 2.858949 2.265101 6.244396 3.361204 4.105492 36 H 2.451056 7.214413 10.600127 6.001664 6.793053 37 H 4.426903 8.677655 11.295146 6.499874 7.202843 38 H 6.776671 10.749580 12.580444 7.893370 8.701773 39 H 7.115665 9.692844 9.658219 5.725034 7.416848 40 H 4.911201 7.321495 7.915044 3.567325 5.592934 41 H 6.561678 4.514852 2.593004 2.248526 3.694355 42 H 8.887258 4.508549 2.599745 5.991395 6.008601 43 H 7.368472 2.559788 4.514127 5.766984 5.365387 44 H 4.108780 2.313042 6.128050 3.364909 2.072402 45 H 3.472708 3.844656 6.735635 2.717751 2.046475 46 H 4.221848 4.646618 5.538238 2.604043 5.144141 47 H 3.518548 4.379326 6.626882 3.933247 5.938435 48 H 4.646061 3.475217 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081487 11.159250 7.616898 0.000000 10 C 1.321597 1.358164 5.708846 9.847158 0.000000 11 C 2.203400 1.322040 5.621473 11.238786 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466748 13 C 3.268458 4.342347 2.936243 9.932593 4.233657 14 C 4.599273 5.839085 2.466981 10.019225 5.691014 15 C 5.704415 6.833290 3.156344 10.327313 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995945 8.001188 2.305011 7.760186 7.316412 18 C 5.206655 7.320447 1.376170 6.856125 6.510845 19 C 8.151999 10.289269 6.471223 1.163349 9.004574 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461084 8.718087 3.724409 4.831536 7.647012 22 C 7.173944 9.428390 4.867729 3.509041 8.249355 23 C 7.105588 9.309173 5.075066 2.592284 8.079773 24 C 6.307108 8.456201 4.238823 3.509310 7.275612 25 C 5.490983 7.664829 2.858261 4.832212 6.593753 26 C 3.957317 4.230378 4.394375 11.253223 4.541355 27 C 4.286093 4.257658 5.157091 11.402461 4.592488 28 C 5.350241 4.781226 6.512013 12.711429 5.402529 29 C 6.050888 5.254152 7.185998 13.809729 6.094642 30 C 5.823033 5.227650 6.663083 13.695348 6.055400 31 C 4.846140 4.735502 5.331357 12.482890 5.329152 32 H 2.100622 2.150663 6.334499 9.547330 1.081666 33 H 3.230931 2.150410 6.103762 12.181692 3.146732 34 H 3.242910 4.991485 1.871943 8.084206 4.357462 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859862 8.892865 3.349004 7.722092 8.169682 37 H 6.823212 9.041315 4.065999 5.637483 8.038977 38 H 7.994289 10.234710 5.828122 3.490079 9.040873 39 H 6.579726 8.605935 4.881071 3.490956 7.420491 40 H 5.109517 7.161706 2.511447 5.648274 6.179768 41 H 4.072322 4.328927 4.902365 10.586843 4.387593 42 H 6.988043 5.959698 8.262317 14.807608 6.902089 43 H 6.628144 5.917581 7.425746 14.614082 6.839495 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591096 6.853018 2.959148 9.580230 6.575725 47 H 6.617682 7.836872 3.472864 10.541551 7.684961 48 H 6.028987 6.810040 4.157531 11.270974 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732628 4.781311 3.914690 4.691847 18 C 6.619405 4.331684 4.226574 3.661960 4.345279 19 C 10.280585 8.883288 8.850661 8.888980 9.228017 20 C 7.320901 5.299319 5.225561 4.916103 5.463685 21 C 8.295177 6.323284 6.462112 6.129653 6.763748 22 C 9.166428 7.399302 7.522805 7.323882 7.871964 23 C 9.169158 7.597753 7.555084 7.514610 7.902886 24 C 8.297738 6.772571 6.532895 6.569572 6.831095 25 C 7.331479 5.582441 5.284259 5.209782 5.523496 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557433 3.558753 2.529379 3.631772 3.688135 28 C 4.185379 4.691568 3.804257 4.784196 4.697694 29 C 4.494176 5.048796 4.347016 5.135729 5.138185 30 C 4.200640 4.366720 3.844401 4.425718 4.666268 31 C 3.551996 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801396 5.821323 34 H 4.364518 2.663457 1.921355 2.472201 3.049017 35 H 4.863108 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685928 5.840133 4.953269 5.697663 37 H 8.534684 6.468528 6.753663 6.299217 7.052492 38 H 9.997856 8.253966 8.482722 8.257847 8.857757 39 H 8.554430 7.242208 6.880397 7.045087 7.164565 40 H 6.797993 5.117181 4.578744 4.582198 4.735997 41 H 3.863593 3.802572 2.722950 3.875166 3.838185 42 H 5.318184 6.093941 5.431337 6.189489 6.109522 43 H 4.864061 5.049449 4.694522 5.099556 5.379664 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715612 10.202077 6.705110 27 C 4.868782 7.214312 6.515927 10.419086 7.308476 28 C 6.129100 8.515566 7.875229 11.751145 8.693061 29 C 6.577131 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201888 7.933823 12.641658 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926630 7.031022 8.800492 7.105357 33 H 5.676882 7.564083 7.156317 11.192966 8.008635 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236285 9.646880 6.839748 42 H 7.644924 10.048574 9.603941 13.824432 10.567570 43 H 6.510079 8.765698 8.639045 13.542101 9.826070 44 H 3.359329 5.080110 4.953213 9.799769 6.063428 45 H 2.559074 3.872507 3.486172 8.044687 4.415595 46 H 2.756284 4.797772 4.168815 8.517943 5.050221 47 H 2.702939 4.532677 4.420992 9.432991 5.596839 48 H 3.435156 5.726845 5.396892 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949209 7.849427 6.649564 27 C 8.626988 9.520595 9.268621 8.057426 6.989169 28 C 10.013285 10.904899 10.627499 9.395518 8.354356 29 C 10.780204 11.772953 11.622262 10.444064 9.319510 30 C 10.267457 11.363567 11.376868 10.291346 9.073671 31 C 8.911889 10.034648 10.110764 9.076602 7.823989 32 H 7.864988 8.296984 8.020532 7.270406 6.782703 33 H 9.012676 9.970498 10.030232 9.139669 8.091012 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567899 7.305643 6.341110 42 H 11.858771 12.839060 12.658866 11.460857 10.359857 43 H 11.003298 12.152288 12.248396 11.207926 9.956682 44 H 7.008997 8.164326 8.484997 7.726775 6.498039 45 H 5.334345 6.431886 6.740049 6.042484 4.861832 46 H 6.414723 7.393657 7.255676 6.089227 4.861903 47 H 6.811122 7.960443 8.092356 7.110084 5.798265 48 H 7.818085 8.910453 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412388 6.187787 6.973125 7.047626 33 H 3.029313 3.508544 3.876004 3.858793 3.417015 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009113 5.062306 4.101966 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272364 9.073407 10.446789 11.099627 10.461922 38 H 9.975279 10.539636 11.924928 12.764261 12.310580 39 H 8.075301 8.096903 9.379069 10.520098 10.510208 40 H 5.840328 6.067442 7.410475 8.422185 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465110 5.683952 6.108609 5.413788 46 H 3.330038 3.685502 4.786102 5.491260 5.257750 47 H 4.009214 4.748963 5.679625 6.002484 5.433569 48 H 2.665094 3.207622 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985357 4.936087 0.000000 35 H 2.822179 7.099967 4.713905 3.478382 0.000000 36 H 7.829332 8.731707 8.488283 5.171524 5.219350 37 H 9.082467 8.325370 9.186810 5.558738 6.815429 38 H 10.966871 9.045869 10.806717 6.942827 8.936763 39 H 9.374323 7.323530 9.420926 4.961551 8.060677 40 H 7.073796 6.435443 7.515633 2.703081 5.604244 41 H 3.371247 5.057705 4.093745 3.176217 4.531420 42 H 3.392062 7.730252 4.620846 6.934221 6.071494 43 H 2.137771 7.852085 3.940470 6.552809 4.572804 44 H 2.797304 5.163313 2.684337 3.641834 2.564976 45 H 4.096395 4.613535 3.793063 2.552806 3.055605 46 H 4.260119 7.310130 6.158557 2.615638 3.063795 47 H 4.433352 8.529830 6.745894 3.862467 2.517341 48 H 3.079645 7.765020 5.621515 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732039 9.991643 7.243304 5.377518 42 H 11.087154 12.184151 13.834851 11.494659 9.442908 43 H 9.714899 11.114559 13.068595 11.478563 9.188265 44 H 5.966024 7.011593 8.965289 8.253397 6.074680 45 H 4.771269 5.428273 7.243941 6.627372 4.575187 46 H 5.814009 6.860875 8.424754 6.308684 3.967769 47 H 5.432701 7.011860 8.900492 7.515373 5.117019 48 H 6.732083 8.111646 9.907444 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509777 0.000000 45 H 4.539674 7.164236 6.067641 1.773169 0.000000 46 H 3.523850 6.455178 6.092781 4.758805 4.400523 47 H 4.916985 6.925734 6.014431 4.911436 4.844900 48 H 3.563078 5.188441 4.586214 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677948771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133885681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000000 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1327 706. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000214 -0.000003004 -0.000001911 2 9 -0.000000616 -0.000001533 -0.000000969 3 9 0.000002051 0.000002640 0.000001333 4 8 0.000000636 0.000000809 0.000000332 5 7 -0.000002026 0.000000436 0.000000738 6 7 -0.000002398 0.000001661 0.000001359 7 7 -0.000002715 0.000002119 0.000001864 8 7 0.000000448 -0.000000827 -0.000000657 9 7 0.000000160 0.000001956 0.000001261 10 6 -0.000002647 0.000002264 0.000001912 11 6 -0.000002410 0.000001241 0.000001287 12 6 -0.000001360 -0.000000328 0.000000060 13 6 0.000000033 -0.000000152 -0.000000095 14 6 0.000000741 -0.000001288 -0.000000950 15 6 0.000002284 -0.000001218 -0.000001170 16 6 0.000000378 -0.000001662 -0.000001107 17 6 -0.000000344 -0.000002568 -0.000001504 18 6 -0.000000004 -0.000001407 -0.000000941 19 6 -0.000000030 0.000001460 0.000000764 20 6 0.000000022 -0.000000685 -0.000000467 21 6 -0.000000678 -0.000001103 -0.000000459 22 6 -0.000000672 -0.000000380 -0.000000145 23 6 0.000000171 0.000000659 0.000000437 24 6 0.000000795 0.000001083 0.000000631 25 6 0.000000807 0.000000414 0.000000125 26 6 0.000000610 0.000000127 0.000000067 27 6 0.000001097 0.000001258 0.000000665 28 6 0.000001556 0.000001582 0.000000659 29 6 0.000001095 0.000000850 0.000000392 30 6 0.000000411 -0.000000207 -0.000000223 31 6 0.000000270 -0.000000521 -0.000000429 32 1 -0.000003011 0.000003052 0.000002478 33 1 -0.000002316 0.000000695 0.000000817 34 1 0.000000533 0.000000502 0.000000138 35 1 0.000000364 -0.000002021 -0.000001292 36 1 -0.000000718 -0.000003134 -0.000001890 37 1 -0.000001301 -0.000001890 -0.000000970 38 1 -0.000001244 -0.000000684 -0.000000229 39 1 0.000001367 0.000001944 0.000000969 40 1 0.000001332 0.000000704 0.000000210 41 1 0.000001478 0.000001827 0.000000927 42 1 0.000001370 0.000001143 0.000000484 43 1 0.000000167 -0.000000813 -0.000000552 44 1 -0.000001783 -0.000001027 -0.000000280 45 1 -0.000001704 -0.000000661 -0.000000115 46 1 0.000002698 -0.000000427 -0.000000763 47 1 0.000002726 -0.000001926 -0.000001719 48 1 0.000002592 -0.000000961 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000041 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= 5.00D-12 DEPred=-5.02D-12 R=-9.96D-01 Trust test=-9.96D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.33035576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 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0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 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0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000013 0.000004 NO Predicted change in Energy=-4.823290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984244 6.706260 2 9 0 -2.014388 10.796723 2.824218 3 9 0 2.463628 9.476465 0.054188 4 8 0 1.049203 8.394201 4.507265 5 7 0 1.083070 11.159938 5.095576 6 7 0 2.108599 10.875451 5.924763 7 7 0 2.701076 12.489782 4.454109 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815009 4.264367 11.912642 10 6 0 3.051120 11.699766 5.501942 11 6 0 1.454291 12.114812 4.224517 12 6 0 -0.144480 10.404090 5.144575 13 6 0 -0.084112 9.167656 4.204790 14 6 0 -1.387662 8.321992 4.372563 15 6 0 -1.376615 7.099729 3.447345 16 6 0 -1.519677 7.874211 5.800049 17 6 0 -2.201421 7.296694 8.061920 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016116 4.736574 11.211093 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089857 6.417341 10.052410 22 6 0 0.857275 5.852914 10.892009 23 6 0 2.034556 5.316118 10.349396 24 6 0 2.251893 5.351143 8.964619 25 6 0 1.295183 5.914878 8.134208 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203583 9.323561 2.033318 28 6 0 1.350478 9.800569 0.738705 29 6 0 0.394061 10.599758 0.128396 30 6 0 -0.749455 10.926331 0.851611 31 6 0 -0.894099 10.448238 2.145014 32 1 0 4.024324 11.735868 5.972654 33 1 0 0.793143 12.501550 3.462185 34 1 0 0.850099 7.942045 5.352278 35 1 0 -2.242520 8.956705 4.125368 36 1 0 -2.739552 7.104375 8.979587 37 1 0 -0.985694 6.851884 10.484631 38 1 0 0.697487 5.832472 11.965092 39 1 0 3.163880 4.934784 8.549109 40 1 0 1.454609 5.937142 7.061525 41 1 0 1.972563 8.706199 2.480958 42 1 0 0.543256 10.955751 -0.885254 43 1 0 -1.529951 11.547878 0.425551 44 1 0 -0.974892 11.057116 4.874054 45 1 0 -0.276506 10.078922 6.177710 46 1 0 -0.498339 6.482905 3.651041 47 1 0 -2.273700 6.494706 3.601348 48 1 0 -1.346469 7.412727 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796018 0.000000 5 N 5.414212 3.858139 5.491413 2.827819 0.000000 6 N 5.917869 5.159322 6.045400 3.047659 1.349146 7 N 7.604112 5.268643 5.338143 4.416481 2.190414 8 N 2.553794 5.229301 7.394494 2.727036 4.351483 9 N 9.344855 12.619548 13.023637 8.918790 10.073965 10 C 7.198371 5.800436 5.913226 3.990466 2.080810 11 C 6.559030 3.966098 5.036992 3.753264 1.344743 12 C 4.052477 3.005791 5.794373 2.422952 1.442423 13 C 4.016681 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900306 2.441653 3.831605 15 C 3.744801 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200166 7.172786 2.922469 4.250479 17 C 1.714943 6.302278 9.520392 4.940308 5.874668 18 C 2.541743 6.310383 8.754559 4.026056 5.293260 19 C 8.184123 11.505262 12.134593 7.885955 9.077214 20 C 3.979970 7.583788 9.424356 4.683585 5.987948 21 C 4.700469 8.667732 10.763038 5.996171 6.959755 22 C 6.075080 9.888223 11.539881 6.874586 7.862196 23 C 6.759611 10.151812 11.112330 6.676526 7.915691 24 C 6.290315 9.249866 9.821349 5.529436 7.076562 25 C 4.973016 7.936099 8.907126 4.400257 6.065388 26 C 5.254806 2.375982 3.627868 2.357661 2.958245 27 C 6.423556 3.626439 2.351181 2.647254 3.572706 28 C 7.602491 4.082157 1.346369 4.033694 4.571840 29 C 7.848440 3.620342 2.355929 4.946533 5.045930 30 C 6.926565 2.346919 3.614125 4.796943 4.628602 31 C 5.593919 1.355657 4.073110 3.684525 3.622366 32 H 7.993132 6.874641 6.524486 4.708020 3.122810 33 H 6.729304 3.345992 4.853463 4.245948 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236511 35 H 2.858949 2.265106 6.244397 3.361204 4.105494 36 H 2.451056 7.214421 10.600125 6.001665 6.793053 37 H 4.426902 8.677666 11.295149 6.499880 7.202848 38 H 6.776670 10.749588 12.580444 7.893374 8.701771 39 H 7.115666 9.692841 9.658204 5.725026 7.416819 40 H 4.911203 7.321492 7.915030 3.567315 5.592906 41 H 6.561676 4.514852 2.593004 2.248523 3.694356 42 H 8.887261 4.508548 2.599744 5.991393 6.008612 43 H 7.368479 2.559787 4.514127 5.766984 5.365399 44 H 4.108794 2.313046 6.128049 3.364909 2.072402 45 H 3.472710 3.844657 6.735638 2.717752 2.046474 46 H 4.221844 4.646619 5.538231 2.604046 5.144139 47 H 3.518541 4.379329 6.626877 3.933249 5.938435 48 H 4.646057 3.475217 4.927552 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428486 6.389504 0.000000 9 N 9.081462 11.159212 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847120 0.000000 11 C 2.203400 1.322040 5.621463 11.238760 2.086609 12 C 2.430481 3.595003 3.343613 9.958939 3.466748 13 C 3.268464 4.342344 2.936242 9.932592 4.233658 14 C 4.599274 5.839084 2.466981 10.019226 5.691014 15 C 5.704419 6.833287 3.156347 10.327318 6.707201 16 C 4.710349 6.397641 1.304286 8.879957 5.967908 17 C 5.995933 8.001184 2.305011 7.760186 7.316401 18 C 5.206639 7.320435 1.376170 6.856126 6.510828 19 C 8.151974 10.289233 6.471223 1.163349 9.004537 20 C 5.574081 7.803847 2.454857 5.389471 6.796505 21 C 6.461070 8.718075 3.724410 4.831536 7.646994 22 C 7.173927 9.428372 4.867730 3.509040 8.249331 23 C 7.105564 9.309141 5.075066 2.592284 8.079739 24 C 6.307078 8.456160 4.238822 3.509310 7.275570 25 C 5.490954 7.664792 2.858261 4.832212 6.593715 26 C 3.957331 4.230382 4.394374 11.253221 4.541367 27 C 4.286112 4.257660 5.157088 11.402457 4.592504 28 C 5.350264 4.781235 6.512010 12.711424 5.402551 29 C 6.050910 5.254169 7.185997 13.809725 6.094667 30 C 5.823052 5.227670 6.663083 13.695346 6.055423 31 C 4.846155 4.735516 5.331358 12.482889 5.329169 32 H 2.100622 2.150663 6.334479 9.547282 1.081666 33 H 3.230931 2.150410 6.103755 12.181670 3.146732 34 H 3.242905 4.991467 1.871942 8.084206 4.357449 35 H 5.084451 6.085216 3.317764 10.924895 6.118984 36 H 6.859850 8.892863 3.349004 7.722093 8.169671 37 H 6.823205 9.041314 4.066001 5.637483 8.038969 38 H 7.994276 10.234697 5.828123 3.490079 9.040854 39 H 6.579691 8.605883 4.881070 3.490957 7.420440 40 H 5.109484 7.161662 2.511446 5.648274 6.179724 41 H 4.072340 4.328921 4.902360 10.586838 4.387605 42 H 6.988067 5.959718 8.262315 14.807604 6.902116 43 H 6.628162 5.917605 7.425747 14.614081 6.839519 44 H 3.262654 3.967573 4.052663 10.891571 4.125047 45 H 2.527285 4.201077 2.745477 9.134494 3.762565 46 H 5.591100 6.853010 2.959151 9.580237 6.575723 47 H 6.617683 7.836870 3.472866 10.541556 7.684960 48 H 6.028996 6.810041 4.157533 11.270978 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331686 4.226574 3.661960 4.345280 19 C 10.280561 8.883284 8.850660 8.888981 9.228021 20 C 7.320889 5.299319 5.225561 4.916104 5.463687 21 C 8.295174 6.323290 6.462115 6.129654 6.763748 22 C 9.166419 7.399305 7.522807 7.323883 7.871966 23 C 9.169137 7.597750 7.555083 7.514611 7.902889 24 C 8.297707 6.772563 6.532891 6.569572 6.831101 25 C 7.331452 5.582433 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534756 3.001397 27 C 3.557427 3.558755 2.529378 3.631770 3.688133 28 C 4.185378 4.691570 3.804257 4.784195 4.697691 29 C 4.494183 5.048798 4.347016 5.135729 5.138182 30 C 4.200652 4.366723 3.844402 4.425719 4.666267 31 C 3.552005 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526455 4.801395 5.821317 34 H 4.364502 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081057 5.685933 5.840135 4.953269 5.697660 37 H 8.534691 6.468539 6.753669 6.299219 7.052492 38 H 9.997852 8.253972 8.482726 8.257848 8.857757 39 H 8.554390 7.242196 6.880390 7.045087 7.164571 40 H 6.797957 5.117168 4.578736 4.582197 4.736005 41 H 3.863580 3.802573 2.722949 3.875164 3.838182 42 H 5.318193 6.093944 5.431337 6.189489 6.109519 43 H 4.864078 5.049452 4.694523 5.099558 5.379663 44 H 2.727920 1.090509 2.193504 2.811187 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188165 46 H 5.988323 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850545 6.217400 5.715612 10.202075 6.705110 27 C 4.868781 7.214311 6.515925 10.419082 7.308473 28 C 6.129099 8.515566 7.875227 11.751141 8.693058 29 C 6.577131 8.977057 8.523976 12.809304 9.494952 30 C 5.864786 8.201892 7.933825 12.641657 9.044855 31 C 4.514006 6.830161 6.574581 11.406431 7.713092 32 H 6.758561 7.926613 7.031000 8.800446 7.105326 33 H 5.676884 7.564093 7.156316 11.192946 8.008627 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236281 9.646874 6.839743 42 H 7.644924 10.048576 9.603941 13.824428 10.567568 43 H 6.510082 8.765704 8.639048 13.542101 9.826072 44 H 3.359337 5.080122 4.953220 9.799768 6.063432 45 H 2.559072 3.872510 3.486173 8.044686 4.415596 46 H 2.756284 4.797770 4.168816 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432996 5.596841 48 H 3.435155 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999664 8.949208 7.849422 6.649559 27 C 8.626989 9.520595 9.268617 8.057418 6.989161 28 C 10.013286 10.904899 10.627494 9.395510 8.354348 29 C 10.780206 11.772955 11.622259 10.444057 9.319504 30 C 10.267462 11.363571 11.376867 10.291341 9.073667 31 C 8.911894 10.034652 10.110764 9.076599 7.823986 32 H 7.864962 8.296952 8.020488 7.270356 6.782658 33 H 9.012678 9.970495 10.030215 9.139642 8.090989 34 H 5.029859 5.920569 5.767982 4.661202 3.470827 35 H 6.797952 8.064098 8.383660 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567893 7.305634 6.341100 42 H 11.858773 12.839061 12.658862 11.460850 10.359851 43 H 11.003304 12.152292 12.248397 11.207923 9.956679 44 H 7.009007 8.164334 8.484998 7.726771 6.498035 45 H 5.334352 6.431890 6.740049 6.042479 4.861826 46 H 6.414724 7.393659 7.255681 6.089234 4.861910 47 H 6.811121 7.960443 8.092360 7.110092 5.798271 48 H 7.818086 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412409 6.187816 6.973156 7.047652 33 H 3.029301 3.508522 3.875985 3.858785 3.417018 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761857 4.048071 5.009115 5.062309 4.101970 36 H 7.271818 8.289979 9.586968 10.019023 9.199556 37 H 8.272371 9.073412 10.446794 11.099634 10.461930 38 H 9.975283 10.539638 11.924930 12.764265 12.310585 39 H 8.075293 8.096892 9.379057 10.520087 10.510200 40 H 5.840319 6.067430 7.410463 8.422175 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960289 4.030877 45 H 3.453172 4.465111 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985345 4.936069 0.000000 35 H 2.822182 7.099968 4.713914 3.478381 0.000000 36 H 7.829337 8.731690 8.488296 5.171524 5.219350 37 H 9.082475 8.325354 9.186824 5.558743 6.815431 38 H 10.966877 9.045841 10.806719 6.942831 8.936764 39 H 9.374316 7.323471 9.420888 4.961545 8.060676 40 H 7.073790 6.435394 7.515600 2.703071 5.604243 41 H 3.371247 5.057723 4.093718 3.176214 4.531419 42 H 3.392061 7.730286 4.620840 6.934219 6.071496 43 H 2.137771 7.852112 3.940481 6.552809 4.572809 44 H 2.797306 5.163312 2.684345 3.641834 2.564982 45 H 4.096396 4.613530 3.793067 2.552806 3.055599 46 H 4.260118 7.310129 6.158545 2.615642 3.063795 47 H 4.433353 8.529829 6.745892 3.862469 2.517341 48 H 3.079645 7.765029 5.621508 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732041 9.991643 7.243291 5.377504 42 H 11.087156 12.184157 13.834854 11.494648 9.442897 43 H 9.714905 11.114569 13.068602 11.478556 9.188259 44 H 5.966037 7.011609 8.965299 8.253388 6.074672 45 H 4.771272 5.428285 7.243948 6.627363 4.575175 46 H 5.814006 6.860875 8.424756 6.308692 3.967778 47 H 5.432695 7.011856 8.900490 7.515383 5.117030 48 H 6.732080 8.111646 9.907446 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523845 6.455172 6.092779 4.758809 4.400523 47 H 4.916982 6.925731 6.014432 4.911442 4.844897 48 H 3.563078 5.188438 4.586212 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678041275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133978413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000215 -0.000003030 -0.000001862 2 9 -0.000000407 -0.000001642 -0.000000879 3 9 0.000002161 0.000002628 0.000001268 4 8 0.000000627 0.000000690 0.000000392 5 7 -0.000002076 0.000000919 0.000000843 6 7 -0.000002067 0.000001234 0.000001271 7 7 -0.000002934 0.000002190 0.000001888 8 7 0.000000427 -0.000000945 -0.000000630 9 7 0.000000106 0.000001972 0.000001213 10 6 -0.000002777 0.000002318 0.000002038 11 6 -0.000002337 0.000001068 0.000001047 12 6 -0.000001502 -0.000000405 0.000000000 13 6 0.000000222 -0.000000158 -0.000000166 14 6 0.000000770 -0.000001297 -0.000000965 15 6 0.000002314 -0.000001075 -0.000001112 16 6 0.000000353 -0.000001594 -0.000001101 17 6 -0.000000389 -0.000002533 -0.000001608 18 6 0.000000030 -0.000001372 -0.000000836 19 6 0.000000174 0.000001370 0.000000926 20 6 0.000000030 -0.000000672 -0.000000407 21 6 -0.000000717 -0.000001020 -0.000000617 22 6 -0.000000636 -0.000000408 -0.000000127 23 6 0.000000025 0.000000712 0.000000449 24 6 0.000000793 0.000001097 0.000000517 25 6 0.000000746 0.000000390 0.000000109 26 6 0.000000409 0.000000229 -0.000000003 27 6 0.000001250 0.000001265 0.000000520 28 6 0.000001397 0.000001580 0.000000823 29 6 0.000001143 0.000000879 0.000000310 30 6 0.000000494 -0.000000224 -0.000000225 31 6 0.000000056 -0.000000545 -0.000000309 32 1 -0.000003002 0.000003056 0.000002482 33 1 -0.000002280 0.000000691 0.000000884 34 1 0.000000576 0.000000406 0.000000247 35 1 0.000000340 -0.000001946 -0.000001360 36 1 -0.000000673 -0.000003156 -0.000001872 37 1 -0.000001297 -0.000001882 -0.000000974 38 1 -0.000001231 -0.000000682 -0.000000207 39 1 0.000001376 0.000001919 0.000000985 40 1 0.000001322 0.000000711 0.000000204 41 1 0.000001436 0.000001860 0.000000899 42 1 0.000001363 0.000001148 0.000000487 43 1 0.000000146 -0.000000813 -0.000000542 44 1 -0.000001879 -0.000001011 -0.000000372 45 1 -0.000001711 -0.000000598 -0.000000064 46 1 0.000002719 -0.000000433 -0.000000761 47 1 0.000002724 -0.000001933 -0.000001721 48 1 0.000002601 -0.000000956 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000037 Search for a local minimum. Step number 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= -1.09D-11 DEPred=-4.82D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.03451521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54022 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.537052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014385 10.796718 2.824221 3 9 0 2.463635 9.476473 0.054191 4 8 0 1.049207 8.394197 4.507267 5 7 0 1.083066 11.159943 5.095571 6 7 0 2.108608 10.875454 5.924743 7 7 0 2.701057 12.489804 4.454097 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815001 4.264352 11.912643 10 6 0 3.051118 11.699781 5.501918 11 6 0 1.454272 12.114827 4.224516 12 6 0 -0.144478 10.404087 5.144576 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376609 7.099726 3.447346 16 6 0 -1.519675 7.874209 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035729 7.764611 19 6 0 3.016109 4.736562 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089853 6.417349 10.052413 22 6 0 0.857276 5.852919 10.892012 23 6 0 2.034550 5.316110 10.349398 24 6 0 2.251883 5.351124 8.964620 25 6 0 1.295175 5.914862 8.134209 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203588 9.323563 2.033321 28 6 0 1.350483 9.800573 0.738708 29 6 0 0.394066 10.599762 0.128400 30 6 0 -0.749452 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024328 11.735885 5.972620 33 1 0 0.793112 12.501567 3.462194 34 1 0 0.850102 7.942041 5.352280 35 1 0 -2.242516 8.956701 4.125367 36 1 0 -2.739550 7.104384 8.979591 37 1 0 -0.985685 6.851903 10.484634 38 1 0 0.697492 5.832485 11.965096 39 1 0 3.163865 4.934754 8.549110 40 1 0 1.454598 5.937118 7.061525 41 1 0 1.972569 8.706201 2.480960 42 1 0 0.543260 10.955757 -0.885249 43 1 0 -1.529949 11.547877 0.425556 44 1 0 -0.974895 11.057108 4.874056 45 1 0 -0.276499 10.078919 6.177712 46 1 0 -0.498333 6.482902 3.651045 47 1 0 -2.273694 6.494702 3.601348 48 1 0 -1.346460 7.412722 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414209 3.858130 5.491407 2.827826 0.000000 6 N 5.917876 5.159312 6.045375 3.047656 1.349146 7 N 7.604108 5.268626 5.338136 4.416495 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351492 9 N 9.344855 12.619546 13.023643 8.918791 10.073982 10 C 7.198375 5.800422 5.913202 3.990471 2.080810 11 C 6.559021 3.966083 5.036996 3.753280 1.344743 12 C 4.052471 3.005788 5.794371 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744805 3.802998 5.648885 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940308 5.874669 18 C 2.541743 6.310378 8.754563 4.026057 5.293266 19 C 8.184123 11.505260 12.134599 7.885956 9.077230 20 C 3.979970 7.583784 9.424360 4.683585 5.987958 21 C 4.700469 8.667724 10.763038 5.996168 6.959757 22 C 6.075080 9.888217 11.539883 6.874584 7.862202 23 C 6.759610 10.151809 11.112336 6.676527 7.915706 24 C 6.290314 9.249866 9.821359 5.529441 7.076585 25 C 4.973015 7.936099 8.907136 4.400263 6.065409 26 C 5.254804 2.375982 3.627868 2.357662 2.958240 27 C 6.423556 3.626439 2.351181 2.647257 3.572701 28 C 7.602491 4.082157 1.346370 4.033696 4.571832 29 C 7.848438 3.620342 2.355929 4.946534 5.045920 30 C 6.926560 2.346919 3.614125 4.796944 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993140 6.874627 6.524454 4.708023 3.122810 33 H 6.729289 3.345977 4.853486 4.245969 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265101 6.244396 3.361204 4.105492 36 H 2.451056 7.214414 10.600127 6.001664 6.793053 37 H 4.426903 8.677655 11.295145 6.499874 7.202842 38 H 6.776671 10.749580 12.580444 7.893369 8.701773 39 H 7.115665 9.692844 9.658218 5.725034 7.416847 40 H 4.911201 7.321495 7.915044 3.567325 5.592934 41 H 6.561678 4.514852 2.593004 2.248526 3.694354 42 H 8.887259 4.508549 2.599745 5.991395 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108780 2.313043 6.128050 3.364909 2.072402 45 H 3.472709 3.844657 6.735635 2.717751 2.046475 46 H 4.221848 4.646618 5.538238 2.604044 5.144141 47 H 3.518548 4.379326 6.626882 3.933248 5.938435 48 H 4.646060 3.475217 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389518 0.000000 9 N 9.081486 11.159249 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847157 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233657 14 C 4.599274 5.839085 2.466981 10.019225 5.691014 15 C 5.704415 6.833290 3.156344 10.327314 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995945 8.001188 2.305011 7.760186 7.316412 18 C 5.206654 7.320447 1.376170 6.856125 6.510845 19 C 8.151998 10.289268 6.471223 1.163349 9.004573 20 C 5.574100 7.803867 2.454857 5.389471 6.796530 21 C 6.461083 8.718087 3.724409 4.831536 7.647012 22 C 7.173943 9.428389 4.867729 3.509041 8.249354 23 C 7.105587 9.309173 5.075066 2.592284 8.079772 24 C 6.307107 8.456201 4.238823 3.509309 7.275611 25 C 5.490983 7.664828 2.858261 4.832212 6.593753 26 C 3.957317 4.230378 4.394375 11.253222 4.541355 27 C 4.286093 4.257657 5.157091 11.402461 4.592488 28 C 5.350241 4.781226 6.512013 12.711429 5.402529 29 C 6.050888 5.254152 7.185998 13.809728 6.094642 30 C 5.823033 5.227650 6.663083 13.695347 6.055400 31 C 4.846140 4.735502 5.331357 12.482889 5.329152 32 H 2.100622 2.150663 6.334498 9.547329 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242910 4.991484 1.871943 8.084206 4.357461 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859862 8.892865 3.349004 7.722092 8.169682 37 H 6.823212 9.041314 4.065999 5.637483 8.038977 38 H 7.994289 10.234709 5.828122 3.490079 9.040872 39 H 6.579725 8.605934 4.881071 3.490956 7.420490 40 H 5.109517 7.161706 2.511447 5.648274 6.179767 41 H 4.072322 4.328927 4.902365 10.586843 4.387593 42 H 6.988044 5.959698 8.262317 14.807608 6.902089 43 H 6.628145 5.917582 7.425746 14.614082 6.839495 44 H 3.262657 3.967569 4.052659 10.891572 4.125047 45 H 2.527290 4.201077 2.745480 9.134495 3.762568 46 H 5.591096 6.853018 2.959148 9.580231 6.575725 47 H 6.617682 7.836872 3.472864 10.541551 7.684961 48 H 6.028987 6.810040 4.157531 11.270974 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732628 4.781311 3.914690 4.691847 18 C 6.619405 4.331685 4.226574 3.661960 4.345279 19 C 10.280584 8.883287 8.850661 8.888980 9.228017 20 C 7.320901 5.299319 5.225561 4.916104 5.463685 21 C 8.295177 6.323284 6.462111 6.129653 6.763748 22 C 9.166428 7.399301 7.522805 7.323882 7.871964 23 C 9.169158 7.597752 7.555083 7.514610 7.902886 24 C 8.297737 6.772570 6.532895 6.569572 6.831096 25 C 7.331478 5.582441 5.284259 5.209782 5.523497 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557433 3.558753 2.529379 3.631772 3.688135 28 C 4.185379 4.691568 3.804257 4.784196 4.697694 29 C 4.494176 5.048796 4.347016 5.135729 5.138185 30 C 4.200640 4.366720 3.844401 4.425718 4.666268 31 C 3.551996 3.092125 2.557077 3.118732 3.625106 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801396 5.821323 34 H 4.364518 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745082 2.170146 1.093045 2.158209 36 H 8.081053 5.685928 5.840134 4.953269 5.697662 37 H 8.534684 6.468528 6.753663 6.299217 7.052492 38 H 9.997855 8.253965 8.482722 8.257846 8.857757 39 H 8.554429 7.242208 6.880397 7.045087 7.164565 40 H 6.797992 5.117181 4.578744 4.582198 4.735997 41 H 3.863592 3.802572 2.722950 3.875166 3.838185 42 H 5.318184 6.093941 5.431337 6.189489 6.109522 43 H 4.864062 5.049449 4.694523 5.099556 5.379664 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715612 10.202076 6.705110 27 C 4.868782 7.214312 6.515927 10.419086 7.308476 28 C 6.129100 8.515566 7.875228 11.751145 8.693060 29 C 6.577131 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926630 7.031022 8.800491 7.105356 33 H 5.676882 7.564083 7.156317 11.192966 8.008635 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889207 7.110276 6.236285 9.646879 6.839747 42 H 7.644924 10.048575 9.603941 13.824432 10.567570 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359329 5.080110 4.953213 9.799769 6.063428 45 H 2.559074 3.872507 3.486172 8.044687 4.415595 46 H 2.756284 4.797772 4.168815 8.517944 5.050222 47 H 2.702938 4.532676 4.420992 9.432991 5.596840 48 H 3.435156 5.726845 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999662 8.949209 7.849426 6.649564 27 C 8.626988 9.520595 9.268620 8.057425 6.989168 28 C 10.013285 10.904899 10.627498 9.395517 8.354355 29 C 10.780203 11.772953 11.622261 10.444063 9.319510 30 C 10.267457 11.363567 11.376868 10.291345 9.073671 31 C 8.911889 10.034648 10.110764 9.076602 7.823989 32 H 7.864987 8.296983 8.020531 7.270405 6.782702 33 H 9.012675 9.970498 10.030231 9.139668 8.091012 34 H 5.029856 5.920567 5.767982 4.661205 3.470832 35 H 6.797952 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567898 7.305643 6.341110 42 H 11.858771 12.839060 12.658865 11.460857 10.359857 43 H 11.003298 12.152288 12.248396 11.207926 9.956682 44 H 7.008997 8.164326 8.484997 7.726775 6.498038 45 H 5.334345 6.431885 6.740049 6.042484 4.861832 46 H 6.414723 7.393657 7.255676 6.089227 4.861903 47 H 6.811123 7.960443 8.092356 7.110085 5.798265 48 H 7.818085 8.910453 8.888919 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412388 6.187787 6.973125 7.047626 33 H 3.029313 3.508544 3.876004 3.858793 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009113 5.062306 4.101966 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272364 9.073407 10.446789 11.099627 10.461922 38 H 9.975279 10.539636 11.924928 12.764261 12.310580 39 H 8.075300 8.096903 9.379068 10.520097 10.510207 40 H 5.840328 6.067442 7.410475 8.422184 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465110 5.683952 6.108609 5.413788 46 H 3.330038 3.685502 4.786102 5.491260 5.257750 47 H 4.009214 4.748963 5.679626 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985357 4.936087 0.000000 35 H 2.822179 7.099967 4.713905 3.478382 0.000000 36 H 7.829332 8.731707 8.488283 5.171524 5.219350 37 H 9.082467 8.325369 9.186810 5.558738 6.815429 38 H 10.966871 9.045868 10.806717 6.942827 8.936763 39 H 9.374322 7.323528 9.420925 4.961551 8.060677 40 H 7.073796 6.435442 7.515632 2.703081 5.604244 41 H 3.371247 5.057705 4.093744 3.176217 4.531420 42 H 3.392062 7.730252 4.620846 6.934221 6.071494 43 H 2.137771 7.852086 3.940470 6.552809 4.572804 44 H 2.797304 5.163313 2.684337 3.641834 2.564977 45 H 4.096395 4.613535 3.793063 2.552806 3.055604 46 H 4.260119 7.310130 6.158557 2.615639 3.063795 47 H 4.433352 8.529830 6.745894 3.862467 2.517341 48 H 3.079645 7.765020 5.621515 3.717311 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732038 9.991642 7.243303 5.377518 42 H 11.087154 12.184151 13.834850 11.494659 9.442907 43 H 9.714900 11.114560 13.068595 11.478563 9.188265 44 H 5.966024 7.011593 8.965289 8.253397 6.074680 45 H 4.771269 5.428273 7.243940 6.627372 4.575187 46 H 5.814009 6.860876 8.424755 6.308684 3.967769 47 H 5.432700 7.011860 8.900493 7.515373 5.117019 48 H 6.732083 8.111646 9.907444 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509777 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758805 4.400523 47 H 4.916986 6.925734 6.014431 4.911436 4.844900 48 H 3.563079 5.188441 4.586214 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677960837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133897754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000003 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2791 2716. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000231 -0.000002998 -0.000001913 2 9 -0.000000583 -0.000001546 -0.000000966 3 9 0.000002069 0.000002637 0.000001322 4 8 0.000000618 0.000000802 0.000000348 5 7 -0.000001969 0.000000488 0.000000761 6 7 -0.000002429 0.000001633 0.000001348 7 7 -0.000002733 0.000002174 0.000001845 8 7 0.000000430 -0.000000838 -0.000000636 9 7 0.000000116 0.000001980 0.000001223 10 6 -0.000002667 0.000002229 0.000001918 11 6 -0.000002442 0.000001188 0.000001266 12 6 -0.000001355 -0.000000304 0.000000063 13 6 0.000000047 -0.000000161 -0.000000097 14 6 0.000000746 -0.000001293 -0.000000959 15 6 0.000002283 -0.000001211 -0.000001174 16 6 0.000000402 -0.000001658 -0.000001093 17 6 -0.000000329 -0.000002572 -0.000001503 18 6 0.000000030 -0.000001406 -0.000000959 19 6 0.000000190 0.000001332 0.000000954 20 6 0.000000020 -0.000000684 -0.000000467 21 6 -0.000000684 -0.000001093 -0.000000521 22 6 -0.000000795 -0.000000324 -0.000000095 23 6 0.000000084 0.000000707 0.000000367 24 6 0.000000806 0.000001097 0.000000483 25 6 0.000000755 0.000000439 0.000000129 26 6 0.000000595 0.000000137 0.000000042 27 6 0.000001091 0.000001261 0.000000668 28 6 0.000001551 0.000001575 0.000000672 29 6 0.000001095 0.000000856 0.000000380 30 6 0.000000405 -0.000000207 -0.000000205 31 6 0.000000255 -0.000000536 -0.000000414 32 1 -0.000002993 0.000003055 0.000002489 33 1 -0.000002299 0.000000692 0.000000833 34 1 0.000000528 0.000000505 0.000000129 35 1 0.000000369 -0.000002017 -0.000001298 36 1 -0.000000727 -0.000003137 -0.000001881 37 1 -0.000001292 -0.000001899 -0.000000964 38 1 -0.000001228 -0.000000697 -0.000000203 39 1 0.000001394 0.000001930 0.000000982 40 1 0.000001340 0.000000700 0.000000228 41 1 0.000001473 0.000001833 0.000000923 42 1 0.000001371 0.000001145 0.000000477 43 1 0.000000165 -0.000000812 -0.000000552 44 1 -0.000001787 -0.000001034 -0.000000274 45 1 -0.000001704 -0.000000654 -0.000000123 46 1 0.000002699 -0.000000426 -0.000000763 47 1 0.000002728 -0.000001925 -0.000001719 48 1 0.000002593 -0.000000962 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000036 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.82D-12 DEPred=-4.54D-12 R= 4.01D-01 Trust test= 4.01D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.93061018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355841D-03 Skip linear search -- no minimum in search direction. 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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.475497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984245 6.706260 2 9 0 -2.014387 10.796723 2.824218 3 9 0 2.463628 9.476464 0.054187 4 8 0 1.049203 8.394200 4.507265 5 7 0 1.083070 11.159938 5.095576 6 7 0 2.108600 10.875452 5.924762 7 7 0 2.701076 12.489784 4.454107 8 7 0 -0.529424 7.361505 6.476580 9 7 0 3.815008 4.264365 11.912643 10 6 0 3.051120 11.699768 5.501940 11 6 0 1.454290 12.114813 4.224517 12 6 0 -0.144479 10.404090 5.144575 13 6 0 -0.084112 9.167656 4.204790 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376615 7.099729 3.447345 16 6 0 -1.519677 7.874211 5.800050 17 6 0 -2.201421 7.296695 8.061921 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016116 4.736573 11.211094 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089858 6.417339 10.052411 22 6 0 0.857273 5.852912 10.892010 23 6 0 2.034555 5.316117 10.349396 24 6 0 2.251893 5.351144 8.964620 25 6 0 1.295184 5.914879 8.134209 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203583 9.323561 2.033318 28 6 0 1.350477 9.800568 0.738704 29 6 0 0.394061 10.599758 0.128396 30 6 0 -0.749455 10.926331 0.851612 31 6 0 -0.894099 10.448238 2.145014 32 1 0 4.024325 11.735870 5.972651 33 1 0 0.793141 12.501551 3.462185 34 1 0 0.850099 7.942045 5.352278 35 1 0 -2.242519 8.956705 4.125369 36 1 0 -2.739552 7.104375 8.979587 37 1 0 -0.985696 6.851881 10.484631 38 1 0 0.697485 5.832469 11.965093 39 1 0 3.163881 4.934786 8.549110 40 1 0 1.454611 5.937144 7.061526 41 1 0 1.972563 8.706198 2.480957 42 1 0 0.543255 10.955751 -0.885254 43 1 0 -1.529951 11.547878 0.425552 44 1 0 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6.302278 9.520392 4.940309 5.874669 18 C 2.541743 6.310383 8.754560 4.026057 5.293261 19 C 8.184123 11.505262 12.134594 7.885956 9.077216 20 C 3.979970 7.583788 9.424357 4.683585 5.987949 21 C 4.700469 8.667732 10.763039 5.996172 6.959757 22 C 6.075079 9.888223 11.539883 6.874587 7.862198 23 C 6.759611 10.151812 11.112332 6.676527 7.915693 24 C 6.290315 9.249866 9.821350 5.529436 7.076563 25 C 4.973016 7.936099 8.907127 4.400257 6.065388 26 C 5.254806 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647255 3.572706 28 C 7.602491 4.082157 1.346369 4.033694 4.571840 29 C 7.848440 3.620342 2.355929 4.946533 5.045930 30 C 6.926564 2.346919 3.614125 4.796943 4.628601 31 C 5.593918 1.355657 4.073110 3.684525 3.622365 32 H 7.993133 6.874640 6.524486 4.708021 3.122810 33 H 6.729304 3.345991 4.853465 4.245949 2.133529 34 H 4.077172 4.769230 5.746972 0.978843 3.236512 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214421 10.600125 6.001665 6.793054 37 H 4.426902 8.677667 11.295150 6.499882 7.202851 38 H 6.776670 10.749589 12.580446 7.893375 8.701774 39 H 7.115666 9.692841 9.658205 5.725026 7.416819 40 H 4.911203 7.321491 7.915030 3.567314 5.592905 41 H 6.561676 4.514852 2.593004 2.248523 3.694356 42 H 8.887260 4.508548 2.599744 5.991393 6.008612 43 H 7.368478 2.559788 4.514127 5.766984 5.365398 44 H 4.108793 2.313046 6.128050 3.364909 2.072402 45 H 3.472711 3.844657 6.735638 2.717752 2.046474 46 H 4.221844 4.646619 5.538230 2.604046 5.144139 47 H 3.518541 4.379329 6.626877 3.933249 5.938435 48 H 4.646057 3.475217 4.927551 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081465 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847124 0.000000 11 C 2.203400 1.322040 5.621464 11.238763 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268463 4.342345 2.936242 9.932592 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156347 10.327318 6.707201 16 C 4.710350 6.397642 1.304286 8.879957 5.967909 17 C 5.995935 8.001185 2.305011 7.760187 7.316402 18 C 5.206641 7.320436 1.376170 6.856126 6.510829 19 C 8.151977 10.289237 6.471224 1.163349 9.004541 20 C 5.574083 7.803849 2.454857 5.389471 6.796508 21 C 6.461073 8.718079 3.724410 4.831536 7.646998 22 C 7.173930 9.428375 4.867730 3.509041 8.249336 23 C 7.105566 9.309145 5.075067 2.592284 8.079742 24 C 6.307079 8.456162 4.238822 3.509310 7.275572 25 C 5.490955 7.664793 2.858260 4.832212 6.593716 26 C 3.957330 4.230382 4.394374 11.253222 4.541366 27 C 4.286112 4.257660 5.157088 11.402458 4.592503 28 C 5.350263 4.781236 6.512011 12.711426 5.402551 29 C 6.050910 5.254169 7.185997 13.809726 6.094666 30 C 5.823051 5.227669 6.663083 13.695347 6.055421 31 C 4.846154 4.735515 5.331358 12.482890 5.329168 32 H 2.100622 2.150663 6.334481 9.547287 1.081666 33 H 3.230931 2.150410 6.103756 12.181672 3.146732 34 H 3.242905 4.991468 1.871942 8.084206 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892864 3.349004 7.722094 8.169673 37 H 6.823210 9.041318 4.066001 5.637483 8.038973 38 H 7.994280 10.234702 5.828123 3.490079 9.040860 39 H 6.579691 8.605884 4.881070 3.490957 7.420441 40 H 5.109483 7.161661 2.511446 5.648274 6.179724 41 H 4.072340 4.328922 4.902361 10.586840 4.387605 42 H 6.988066 5.959717 8.262315 14.807605 6.902115 43 H 6.628161 5.917603 7.425747 14.614082 6.839517 44 H 3.262654 3.967572 4.052662 10.891571 4.125047 45 H 2.527285 4.201077 2.745478 9.134495 3.762565 46 H 5.591100 6.853011 2.959151 9.580237 6.575723 47 H 6.617683 7.836870 3.472866 10.541556 7.684960 48 H 6.028996 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505734 1.501883 2.481029 17 C 7.162692 4.732633 4.781313 3.914690 4.691845 18 C 6.619399 4.331686 4.226575 3.661960 4.345279 19 C 10.280564 8.883285 8.850661 8.888981 9.228021 20 C 7.320890 5.299319 5.225562 4.916104 5.463687 21 C 8.295176 6.323291 6.462116 6.129654 6.763748 22 C 9.166422 7.399306 7.522808 7.323883 7.871965 23 C 9.169139 7.597751 7.555084 7.514611 7.902889 24 C 8.297709 6.772562 6.532891 6.569572 6.831101 25 C 7.331452 5.582433 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558755 2.529378 3.631770 3.688132 28 C 4.185378 4.691570 3.804257 4.784195 4.697691 29 C 4.494183 5.048798 4.347016 5.135728 5.138182 30 C 4.200651 4.366723 3.844402 4.425719 4.666267 31 C 3.552004 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157549 6.595789 7.552557 33 H 1.080664 2.847615 3.526455 4.801395 5.821317 34 H 4.364503 2.663455 1.921355 2.472200 3.049020 35 H 4.863114 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685934 5.840136 4.953269 5.697660 37 H 8.534694 6.468541 6.753670 6.299220 7.052491 38 H 9.997856 8.253973 8.482727 8.257848 8.857757 39 H 8.554391 7.242195 6.880390 7.045087 7.164572 40 H 6.797957 5.117167 4.578735 4.582197 4.736005 41 H 3.863581 3.802573 2.722949 3.875164 3.838181 42 H 5.318192 6.093944 5.431337 6.189489 6.109519 43 H 4.864077 5.049452 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988323 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419084 7.308474 28 C 6.129099 8.515566 7.875227 11.751142 8.693058 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201891 7.933825 12.641657 9.044855 31 C 4.514006 6.830161 6.574581 11.406432 7.713092 32 H 6.758562 7.926615 7.031002 8.800450 7.105329 33 H 5.676884 7.564093 7.156316 11.192948 8.008628 34 H 2.412662 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236282 9.646876 6.839744 42 H 7.644924 10.048576 9.603941 13.824430 10.567569 43 H 6.510081 8.765704 8.639048 13.542102 9.826072 44 H 3.359336 5.080121 4.953220 9.799769 6.063432 45 H 2.559073 3.872510 3.486173 8.044687 4.415596 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702938 4.532672 4.420991 9.432996 5.596840 48 H 3.435155 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999665 8.949208 7.849422 6.649559 27 C 8.626990 9.520596 9.268618 8.057419 6.989161 28 C 10.013287 10.904900 10.627495 9.395510 8.354348 29 C 10.780207 11.772956 11.622260 10.444057 9.319504 30 C 10.267462 11.363571 11.376868 10.291341 9.073667 31 C 8.911895 10.034653 10.110765 9.076599 7.823986 32 H 7.864967 8.296957 8.020493 7.270359 6.782660 33 H 9.012680 9.970497 10.030216 9.139643 8.090989 34 H 5.029860 5.920570 5.767982 4.661202 3.470827 35 H 6.797952 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174311 8.951587 8.567895 7.305634 6.341101 42 H 11.858774 12.839062 12.658863 11.460850 10.359851 43 H 11.003304 12.152293 12.248397 11.207923 9.956679 44 H 7.009007 8.164334 8.484999 7.726770 6.498034 45 H 5.334353 6.431891 6.740049 6.042478 4.861825 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811120 7.960442 8.092359 7.110092 5.798272 48 H 7.818086 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412409 6.187815 6.973155 7.047651 33 H 3.029302 3.508524 3.875987 3.858786 3.417018 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271818 8.289979 9.586968 10.019023 9.199556 37 H 8.272372 9.073413 10.446795 11.099635 10.461931 38 H 9.975284 10.539640 11.924932 12.764266 12.310586 39 H 8.075293 8.096892 9.379057 10.520087 10.510200 40 H 5.840319 6.067430 7.410463 8.422174 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465111 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009214 4.748961 5.679622 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985346 4.936070 0.000000 35 H 2.822182 7.099968 4.713913 3.478381 0.000000 36 H 7.829336 8.731692 8.488295 5.171524 5.219350 37 H 9.082476 8.325359 9.186826 5.558744 6.815431 38 H 10.966878 9.045848 10.806722 6.942832 8.936764 39 H 9.374316 7.323473 9.420889 4.961545 8.060675 40 H 7.073789 6.435394 7.515599 2.703070 5.604243 41 H 3.371247 5.057723 4.093720 3.176214 4.531419 42 H 3.392061 7.730285 4.620840 6.934219 6.071496 43 H 2.137771 7.852111 3.940481 6.552809 4.572808 44 H 2.797306 5.163312 2.684345 3.641834 2.564982 45 H 4.096396 4.613531 3.793067 2.552806 3.055600 46 H 4.260118 7.310130 6.158545 2.615642 3.063795 47 H 4.433353 8.529829 6.745892 3.862469 2.517341 48 H 3.079645 7.765028 5.621508 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732042 9.991645 7.243291 5.377503 42 H 11.087156 12.184158 13.834855 11.494648 9.442897 43 H 9.714905 11.114570 13.068603 11.478556 9.188259 44 H 5.966036 7.011610 8.965300 8.253387 6.074670 45 H 4.771273 5.428287 7.243950 6.627362 4.575173 46 H 5.814006 6.860875 8.424756 6.308693 3.967779 47 H 5.432695 7.011855 8.900490 7.515383 5.117031 48 H 6.732080 8.111645 9.907446 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509779 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523844 6.455172 6.092779 4.758809 4.400523 47 H 4.916982 6.925731 6.014432 4.911441 4.844897 48 H 3.563077 5.188438 4.586212 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677435377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133372524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000005 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2565 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000206 -0.000003033 -0.000001852 2 9 -0.000000460 -0.000001624 -0.000000870 3 9 0.000002150 0.000002632 0.000001277 4 8 0.000000625 0.000000704 0.000000380 5 7 -0.000002120 0.000000781 0.000000932 6 7 -0.000002137 0.000001272 0.000001201 7 7 -0.000002782 0.000002147 0.000001981 8 7 0.000000411 -0.000000919 -0.000000681 9 7 0.000000130 0.000001958 0.000001233 10 6 -0.000002757 0.000002419 0.000001947 11 6 -0.000002355 0.000001077 0.000001089 12 6 -0.000001472 -0.000000399 -0.000000006 13 6 0.000000211 -0.000000138 -0.000000166 14 6 0.000000760 -0.000001301 -0.000000953 15 6 0.000002311 -0.000001078 -0.000001107 16 6 0.000000384 -0.000001616 -0.000001101 17 6 -0.000000424 -0.000002527 -0.000001592 18 6 0.000000004 -0.000001360 -0.000000859 19 6 -0.000000000 0.000001473 0.000000773 20 6 0.000000041 -0.000000683 -0.000000394 21 6 -0.000000703 -0.000001031 -0.000000566 22 6 -0.000000521 -0.000000460 -0.000000161 23 6 0.000000070 0.000000685 0.000000486 24 6 0.000000788 0.000001082 0.000000646 25 6 0.000000792 0.000000366 0.000000114 26 6 0.000000409 0.000000217 0.000000034 27 6 0.000001244 0.000001266 0.000000522 28 6 0.000001394 0.000001596 0.000000797 29 6 0.000001137 0.000000874 0.000000330 30 6 0.000000506 -0.000000225 -0.000000243 31 6 0.000000117 -0.000000551 -0.000000351 32 1 -0.000003022 0.000003048 0.000002472 33 1 -0.000002321 0.000000715 0.000000843 34 1 0.000000582 0.000000400 0.000000255 35 1 0.000000338 -0.000001956 -0.000001353 36 1 -0.000000668 -0.000003154 -0.000001874 37 1 -0.000001303 -0.000001868 -0.000000974 38 1 -0.000001234 -0.000000671 -0.000000230 39 1 0.000001350 0.000001925 0.000000984 40 1 0.000001315 0.000000710 0.000000191 41 1 0.000001446 0.000001852 0.000000906 42 1 0.000001362 0.000001146 0.000000496 43 1 0.000000147 -0.000000815 -0.000000540 44 1 -0.000001870 -0.000001012 -0.000000369 45 1 -0.000001713 -0.000000597 -0.000000073 46 1 0.000002716 -0.000000435 -0.000000763 47 1 0.000002724 -0.000001935 -0.000001723 48 1 0.000002600 -0.000000957 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 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= 4.32D-11 DEPred=-4.48D-12 R=-9.65D+00 Trust test=-9.65D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.34170506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000015 0.000004 NO Predicted change in Energy=-6.879863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014385 10.796716 2.824220 3 9 0 2.463638 9.476476 0.054194 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083065 11.159943 5.095571 6 7 0 2.108609 10.875452 5.924739 7 7 0 2.701053 12.489807 4.454097 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815001 4.264352 11.912643 10 6 0 3.051117 11.699781 5.501915 11 6 0 1.454267 12.114830 4.224518 12 6 0 -0.144478 10.404086 5.144577 13 6 0 -0.084108 9.167652 4.204792 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376608 7.099724 3.447346 16 6 0 -1.519675 7.874208 5.800050 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016109 4.736562 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089851 6.417355 10.052414 22 6 0 0.857279 5.852924 10.892013 23 6 0 2.034550 5.316109 10.349397 24 6 0 2.251880 5.351118 8.964619 25 6 0 1.295172 5.914856 8.134208 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203590 9.323564 2.033322 28 6 0 1.350486 9.800575 0.738710 29 6 0 0.394068 10.599763 0.128402 30 6 0 -0.749451 10.926331 0.851616 31 6 0 -0.894095 10.448234 2.145017 32 1 0 4.024328 11.735885 5.972615 33 1 0 0.793105 12.501572 3.462199 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242516 8.956700 4.125366 36 1 0 -2.739549 7.104385 8.979592 37 1 0 -0.985680 6.851913 10.484634 38 1 0 0.697497 5.832495 11.965097 39 1 0 3.163860 4.934744 8.549108 40 1 0 1.454592 5.937109 7.061524 41 1 0 1.972571 8.706203 2.480961 42 1 0 0.543263 10.955759 -0.885248 43 1 0 -1.529948 11.547877 0.425556 44 1 0 -0.974896 11.057106 4.874057 45 1 0 -0.276499 10.078918 6.177713 46 1 0 -0.498332 6.482901 3.651044 47 1 0 -2.273693 6.494701 3.601346 48 1 0 -1.346460 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796020 0.000000 5 N 5.414207 3.858130 5.491404 2.827826 0.000000 6 N 5.917876 5.159312 6.045369 3.047654 1.349146 7 N 7.604107 5.268625 5.338134 4.416498 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351492 9 N 9.344855 12.619546 13.023641 8.918790 10.073982 10 C 7.198375 5.800421 5.913196 3.990472 2.080810 11 C 6.559019 3.966082 5.036997 3.753283 1.344743 12 C 4.052469 3.005789 5.794370 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900309 2.441653 3.831605 15 C 3.744806 3.802998 5.648887 2.946806 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940307 5.874667 18 C 2.541743 6.310378 8.754562 4.026056 5.293266 19 C 8.184123 11.505260 12.134597 7.885955 9.077230 20 C 3.979970 7.583784 9.424360 4.683585 5.987957 21 C 4.700469 8.667723 10.763035 5.996165 6.959753 22 C 6.075080 9.888215 11.539880 6.874581 7.862198 23 C 6.759610 10.151809 11.112335 6.676526 7.915706 24 C 6.290314 9.249868 9.821359 5.529442 7.076589 25 C 4.973015 7.936101 8.907137 4.400264 6.065413 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346370 4.033695 4.571830 29 C 7.848439 3.620342 2.355929 4.946534 5.045918 30 C 6.926560 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993140 6.874626 6.524445 4.708022 3.122810 33 H 6.729286 3.345976 4.853492 4.245973 2.133530 34 H 4.077172 4.769230 5.746974 0.978843 3.236522 35 H 2.858949 2.265101 6.244397 3.361204 4.105492 36 H 2.451057 7.214414 10.600127 6.001663 6.793051 37 H 4.426903 8.677652 11.295141 6.499870 7.202835 38 H 6.776671 10.749578 12.580439 7.893366 8.701767 39 H 7.115665 9.692847 9.658220 5.725037 7.416854 40 H 4.911201 7.321498 7.915047 3.567330 5.592942 41 H 6.561678 4.514852 2.593004 2.248525 3.694353 42 H 8.887259 4.508549 2.599745 5.991394 6.008600 43 H 7.368473 2.559788 4.514127 5.766984 5.365386 44 H 4.108778 2.313044 6.128049 3.364909 2.072401 45 H 3.472707 3.844658 6.735634 2.717751 2.046475 46 H 4.221849 4.646618 5.538240 2.604044 5.144142 47 H 3.518549 4.379326 6.626884 3.933247 5.938435 48 H 4.646061 3.475217 4.927557 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389520 0.000000 9 N 9.081487 11.159252 7.616897 0.000000 10 C 1.321597 1.358164 5.708848 9.847160 0.000000 11 C 2.203400 1.322040 5.621474 11.238787 2.086609 12 C 2.430482 3.595003 3.343614 9.958942 3.466748 13 C 3.268457 4.342348 2.936243 9.932592 4.233656 14 C 4.599273 5.839086 2.466980 10.019225 5.691014 15 C 5.704414 6.833290 3.156344 10.327313 6.707200 16 C 4.710357 6.397647 1.304286 8.879956 5.967917 17 C 5.995945 8.001187 2.305011 7.760186 7.316412 18 C 5.206655 7.320448 1.376170 6.856125 6.510846 19 C 8.151999 10.289271 6.471223 1.163349 9.004575 20 C 5.574101 7.803868 2.454857 5.389471 6.796531 21 C 6.461080 8.718083 3.724408 4.831536 7.647009 22 C 7.173940 9.428387 4.867729 3.509041 8.249352 23 C 7.105588 9.309175 5.075066 2.592284 8.079775 24 C 6.307112 8.456208 4.238823 3.509309 7.275618 25 C 5.490988 7.664835 2.858261 4.832211 6.593760 26 C 3.957313 4.230377 4.394375 11.253221 4.541352 27 C 4.286087 4.257656 5.157091 11.402459 4.592483 28 C 5.350235 4.781224 6.512013 12.711427 5.402523 29 C 6.050883 5.254149 7.185998 13.809727 6.094637 30 C 5.823030 5.227648 6.663083 13.695346 6.055396 31 C 4.846138 4.735500 5.331357 12.482889 5.329150 32 H 2.100622 2.150663 6.334500 9.547332 1.081666 33 H 3.230931 2.150410 6.103764 12.181693 3.146732 34 H 3.242909 4.991487 1.871943 8.084205 4.357463 35 H 5.084451 6.085210 3.317764 10.924894 6.118981 36 H 6.859862 8.892864 3.349003 7.722092 8.169682 37 H 6.823206 9.041307 4.065999 5.637484 8.038970 38 H 7.994284 10.234704 5.828122 3.490079 9.040867 39 H 6.579733 8.605945 4.881071 3.490956 7.420500 40 H 5.109526 7.161717 2.511447 5.648274 6.179779 41 H 4.072316 4.328927 4.902365 10.586841 4.387589 42 H 6.988038 5.959694 8.262317 14.807606 6.902083 43 H 6.628142 5.917578 7.425746 14.614081 6.839492 44 H 3.262657 3.967568 4.052658 10.891570 4.125047 45 H 2.527291 4.201078 2.745480 9.134493 3.762569 46 H 5.591095 6.853020 2.959147 9.580230 6.575724 47 H 6.617681 7.836873 3.472864 10.541551 7.684961 48 H 6.028985 6.810040 4.157530 11.270973 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732627 4.781310 3.914690 4.691848 18 C 6.619404 4.331683 4.226573 3.661959 4.345279 19 C 10.280585 8.883286 8.850660 8.888979 9.228017 20 C 7.320901 5.299318 5.225561 4.916103 5.463685 21 C 8.295173 6.323280 6.462109 6.129652 6.763748 22 C 9.166424 7.399298 7.522802 7.323881 7.871965 23 C 9.169159 7.597751 7.555083 7.514610 7.902885 24 C 8.297743 6.772572 6.532896 6.569572 6.831095 25 C 7.331484 5.582443 5.284261 5.209783 5.523496 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558753 2.529379 3.631772 3.688136 28 C 4.185380 4.691567 3.804257 4.784197 4.697696 29 C 4.494176 5.048795 4.347016 5.135729 5.138186 30 C 4.200639 4.366720 3.844401 4.425719 4.666269 31 C 3.551995 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526467 4.801397 5.821326 34 H 4.364521 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745082 2.170146 1.093045 2.158209 36 H 8.081050 5.685926 5.840133 4.953269 5.697664 37 H 8.534676 6.468521 6.753658 6.299216 7.052493 38 H 9.997849 8.253960 8.482719 8.257846 8.857757 39 H 8.554438 7.242212 6.880399 7.045088 7.164564 40 H 6.798003 5.117187 4.578748 4.582199 4.735996 41 H 3.863595 3.802571 2.722950 3.875167 3.838186 42 H 5.318184 6.093941 5.431337 6.189490 6.109523 43 H 4.864060 5.049449 4.694523 5.099556 5.379664 44 H 2.727914 1.090509 2.193503 2.811181 4.225842 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868783 7.214311 6.515927 10.419084 7.308475 28 C 6.129101 8.515566 7.875228 11.751143 8.693060 29 C 6.577131 8.977056 8.523976 12.809306 9.494952 30 C 5.864785 8.201888 7.933823 12.641657 9.044853 31 C 4.514004 6.830157 6.574578 11.406431 7.713090 32 H 6.758572 7.926631 7.031024 8.800494 7.105358 33 H 5.676882 7.564081 7.156316 11.192967 8.008635 34 H 2.412663 4.131635 3.108426 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593319 2.152995 41 H 4.889207 7.110276 6.236284 9.646877 6.839747 42 H 7.644925 10.048575 9.603941 13.824430 10.567569 43 H 6.510079 8.765699 8.639045 13.542100 9.826070 44 H 3.359328 5.080108 4.953211 9.799767 6.063427 45 H 2.559075 3.872505 3.486170 8.044686 4.415594 46 H 2.756284 4.797773 4.168815 8.517943 5.050222 47 H 2.702939 4.532678 4.420993 9.432992 5.596840 48 H 3.435156 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949208 7.849427 6.649565 27 C 8.626985 9.520592 9.268619 8.057426 6.989170 28 C 10.013282 10.904896 10.627497 9.395518 8.354356 29 C 10.780201 11.772951 11.622260 10.444064 9.319511 30 C 10.267455 11.363565 11.376867 10.291346 9.073672 31 C 8.911887 10.034646 10.110763 9.076603 7.823991 32 H 7.864985 8.296981 8.020534 7.270413 6.782710 33 H 9.012671 9.970494 10.030232 9.139674 8.091017 34 H 5.029854 5.920565 5.767981 4.661206 3.470833 35 H 6.797951 8.064097 8.383660 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174307 8.951584 8.567897 7.305643 6.341111 42 H 11.858768 12.839057 12.658864 11.460857 10.359858 43 H 11.003296 12.152286 12.248396 11.207927 9.956683 44 H 7.008992 8.164322 8.484996 7.726777 6.498040 45 H 5.334341 6.431881 6.740048 6.042486 4.861835 46 H 6.414724 7.393658 7.255675 6.089226 4.861902 47 H 6.811125 7.960445 8.092356 7.110083 5.798263 48 H 7.818086 8.910453 8.888918 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507426 5.412382 6.187779 6.973119 7.047621 33 H 3.029317 3.508549 3.876009 3.858797 3.417017 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272360 9.073403 10.446785 11.099623 10.461918 38 H 9.975275 10.539632 11.924924 12.764257 12.310576 39 H 8.075303 8.096905 9.379070 10.520099 10.510210 40 H 5.840331 6.067446 7.410478 8.422188 8.265174 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009214 4.748965 5.679627 6.002485 5.433570 48 H 2.665094 3.207624 3.966953 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985357 4.936091 0.000000 35 H 2.822179 7.099966 4.713905 3.478382 0.000000 36 H 7.829332 8.731708 8.488280 5.171523 5.219350 37 H 9.082463 8.325363 9.186801 5.558735 6.815428 38 H 10.966868 9.045864 10.806711 6.942824 8.936762 39 H 9.374325 7.323540 9.420934 4.961553 8.060678 40 H 7.073799 6.435454 7.515642 2.703085 5.604245 41 H 3.371247 5.057699 4.093750 3.176217 4.531420 42 H 3.392062 7.730245 4.620850 6.934220 6.071495 43 H 2.137771 7.852081 3.940471 6.552809 4.572805 44 H 2.797305 5.163314 2.684335 3.641834 2.564976 45 H 4.096396 4.613536 3.793062 2.552806 3.055605 46 H 4.260119 7.310129 6.158561 2.615638 3.063795 47 H 4.433352 8.529829 6.745896 3.862468 2.517341 48 H 3.079645 7.765018 5.621518 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732034 9.991638 7.243306 5.377521 42 H 11.087154 12.184147 13.834847 11.494661 9.442910 43 H 9.714900 11.114556 13.068592 11.478565 9.188268 44 H 5.966022 7.011586 8.965283 8.253400 6.074685 45 H 4.771267 5.428266 7.243935 6.627376 4.575192 46 H 5.814010 6.860877 8.424755 6.308682 3.967767 47 H 5.432702 7.011864 8.900495 7.515371 5.117016 48 H 6.732084 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509778 0.000000 45 H 4.539673 7.164235 6.067642 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758805 4.400523 47 H 4.916987 6.925735 6.014432 4.911436 4.844900 48 H 3.563080 5.188443 4.586214 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678622883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134559765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000009 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000217 -0.000003000 -0.000001901 2 9 -0.000000577 -0.000001549 -0.000000945 3 9 0.000002058 0.000002638 0.000001332 4 8 0.000000635 0.000000770 0.000000378 5 7 -0.000001937 0.000000558 0.000000735 6 7 -0.000002397 0.000001575 0.000001449 7 7 -0.000002840 0.000002149 0.000001912 8 7 0.000000503 -0.000000869 -0.000000622 9 7 0.000000152 0.000001959 0.000001256 10 6 -0.000002644 0.000002250 0.000001837 11 6 -0.000002406 0.000001226 0.000001148 12 6 -0.000001392 -0.000000291 0.000000065 13 6 0.000000039 -0.000000208 -0.000000082 14 6 0.000000769 -0.000001286 -0.000000980 15 6 0.000002277 -0.000001223 -0.000001194 16 6 0.000000341 -0.000001610 -0.000001111 17 6 -0.000000303 -0.000002572 -0.000001517 18 6 -0.000000011 -0.000001413 -0.000000890 19 6 0.000000093 0.000001385 0.000000873 20 6 0.000000018 -0.000000676 -0.000000494 21 6 -0.000000681 -0.000001098 -0.000000497 22 6 -0.000000798 -0.000000320 -0.000000104 23 6 0.000000152 0.000000670 0.000000396 24 6 0.000000810 0.000001092 0.000000521 25 6 0.000000756 0.000000444 0.000000126 26 6 0.000000598 0.000000138 0.000000019 27 6 0.000001099 0.000001260 0.000000657 28 6 0.000001563 0.000001573 0.000000659 29 6 0.000001106 0.000000849 0.000000386 30 6 0.000000393 -0.000000202 -0.000000202 31 6 0.000000237 -0.000000534 -0.000000424 32 1 -0.000003004 0.000003041 0.000002500 33 1 -0.000002280 0.000000676 0.000000865 34 1 0.000000507 0.000000527 0.000000105 35 1 0.000000372 -0.000002005 -0.000001302 36 1 -0.000000732 -0.000003132 -0.000001896 37 1 -0.000001290 -0.000001902 -0.000000966 38 1 -0.000001236 -0.000000692 -0.000000210 39 1 0.000001387 0.000001932 0.000000970 40 1 0.000001341 0.000000695 0.000000222 41 1 0.000001467 0.000001838 0.000000920 42 1 0.000001372 0.000001147 0.000000473 43 1 0.000000165 -0.000000811 -0.000000551 44 1 -0.000001793 -0.000001031 -0.000000269 45 1 -0.000001705 -0.000000671 -0.000000108 46 1 0.000002707 -0.000000426 -0.000000757 47 1 0.000002731 -0.000001915 -0.000001713 48 1 0.000002593 -0.000000959 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001346 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 0.000000031 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.41D-11 DEPred=-6.88D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.52958491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58913 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.011364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706261 2 9 0 -2.014387 10.796721 2.824219 3 9 0 2.463630 9.476467 0.054189 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083068 11.159940 5.095574 6 7 0 2.108602 10.875453 5.924756 7 7 0 2.701068 12.489792 4.454104 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815005 4.264360 11.912643 10 6 0 3.051119 11.699773 5.501933 11 6 0 1.454283 12.114818 4.224517 12 6 0 -0.144479 10.404089 5.144576 13 6 0 -0.084111 9.167656 4.204791 14 6 0 -1.387660 8.321991 4.372564 15 6 0 -1.376612 7.099728 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201420 7.296697 8.061922 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016113 4.736568 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089856 6.417343 10.052411 22 6 0 0.857275 5.852914 10.892010 23 6 0 2.034553 5.316114 10.349396 24 6 0 2.251889 5.351136 8.964620 25 6 0 1.295181 5.914872 8.134209 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203585 9.323562 2.033319 28 6 0 1.350480 9.800570 0.738706 29 6 0 0.394063 10.599759 0.128397 30 6 0 -0.749454 10.926331 0.851612 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024325 11.735876 5.972641 33 1 0 0.793131 12.501557 3.462188 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956703 4.125368 36 1 0 -2.739551 7.104379 8.979589 37 1 0 -0.985691 6.851890 10.484632 38 1 0 0.697488 5.832475 11.965094 39 1 0 3.163875 4.934773 8.549110 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972565 8.706199 2.480959 42 1 0 0.543257 10.955752 -0.885253 43 1 0 -1.529950 11.547877 0.425553 44 1 0 -0.974893 11.057113 4.874056 45 1 0 -0.276503 10.078921 6.177711 46 1 0 -0.498336 6.482904 3.651043 47 1 0 -2.273697 6.494705 3.601348 48 1 0 -1.346465 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414210 3.858136 5.491411 2.827821 0.000000 6 N 5.917871 5.159319 6.045392 3.047658 1.349146 7 N 7.604110 5.268636 5.338142 4.416487 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351486 9 N 9.344855 12.619549 13.023640 8.918791 10.073973 10 C 7.198372 5.800431 5.913218 3.990469 2.080810 11 C 6.559026 3.966092 5.036995 3.753270 1.344743 12 C 4.052474 3.005790 5.794373 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744803 3.803000 5.648882 2.946807 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250480 17 C 1.714943 6.302276 9.520392 4.940308 5.874668 18 C 2.541743 6.310381 8.754560 4.026057 5.293263 19 C 8.184123 11.505262 12.134595 7.885956 9.077222 20 C 3.979970 7.583787 9.424358 4.683585 5.987952 21 C 4.700469 8.667730 10.763038 5.996171 6.959757 22 C 6.075080 9.888222 11.539882 6.874586 7.862199 23 C 6.759611 10.151811 11.112333 6.676527 7.915698 24 C 6.290315 9.249867 9.821352 5.529439 7.076571 25 C 4.973016 7.936100 8.907129 4.400260 6.065396 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602491 4.082157 1.346369 4.033694 4.571838 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993134 6.874636 6.524475 4.708022 3.122810 33 H 6.729298 3.345986 4.853473 4.245956 2.133529 34 H 4.077171 4.769230 5.746972 0.978843 3.236515 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214419 10.600125 6.001665 6.793053 37 H 4.426902 8.677663 11.295148 6.499879 7.202847 38 H 6.776670 10.749586 12.580445 7.893373 8.701773 39 H 7.115666 9.692843 9.658209 5.725030 7.416830 40 H 4.911202 7.321493 7.915034 3.567319 5.592916 41 H 6.561676 4.514852 2.593004 2.248524 3.694355 42 H 8.887260 4.508549 2.599744 5.991393 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365395 44 H 4.108788 2.313046 6.128050 3.364909 2.072402 45 H 3.472709 3.844658 6.735637 2.717751 2.046474 46 H 4.221846 4.646619 5.538233 2.604045 5.144140 47 H 3.518544 4.379329 6.626878 3.933248 5.938435 48 H 4.646059 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389510 0.000000 9 N 9.081473 11.159229 7.616898 0.000000 10 C 1.321597 1.358164 5.708836 9.847136 0.000000 11 C 2.203400 1.322040 5.621467 11.238772 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268462 4.342346 2.936242 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833288 3.156346 10.327316 6.707201 16 C 4.710352 6.397643 1.304286 8.879957 5.967911 17 C 5.995937 8.001185 2.305011 7.760186 7.316405 18 C 5.206645 7.320440 1.376170 6.856126 6.510835 19 C 8.151985 10.289249 6.471223 1.163349 9.004553 20 C 5.574089 7.803855 2.454857 5.389471 6.796516 21 C 6.461077 8.718081 3.724409 4.831536 7.647002 22 C 7.173935 9.428380 4.867730 3.509040 8.249342 23 C 7.105574 9.309155 5.075066 2.592284 8.079753 24 C 6.307090 8.456176 4.238823 3.509310 7.275587 25 C 5.490965 7.664806 2.858261 4.832212 6.593730 26 C 3.957326 4.230381 4.394375 11.253222 4.541363 27 C 4.286106 4.257660 5.157089 11.402459 4.592498 28 C 5.350256 4.781233 6.512011 12.711427 5.402544 29 C 6.050903 5.254164 7.185997 13.809727 6.094658 30 C 5.823045 5.227663 6.663083 13.695347 6.055415 31 C 4.846150 4.735511 5.331358 12.482890 5.329163 32 H 2.100622 2.150663 6.334487 9.547303 1.081666 33 H 3.230931 2.150410 6.103758 12.181680 3.146732 34 H 3.242907 4.991474 1.871943 8.084207 4.357454 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859854 8.892863 3.349004 7.722093 8.169675 37 H 6.823210 9.041316 4.066001 5.637483 8.038974 38 H 7.994283 10.234704 5.828123 3.490079 9.040864 39 H 6.579704 8.605903 4.881071 3.490957 7.420460 40 H 5.109496 7.161678 2.511446 5.648274 6.179740 41 H 4.072334 4.328925 4.902362 10.586840 4.387601 42 H 6.988059 5.959711 8.262316 14.807606 6.902107 43 H 6.628156 5.917596 7.425747 14.614083 6.839510 44 H 3.262655 3.967571 4.052661 10.891571 4.125047 45 H 2.527286 4.201077 2.745478 9.134495 3.762566 46 H 5.591099 6.853014 2.959150 9.580234 6.575724 47 H 6.617683 7.836871 3.472865 10.541554 7.684961 48 H 6.028993 6.810041 4.157532 11.270977 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162690 4.732631 4.781312 3.914690 4.691846 18 C 6.619401 4.331685 4.226574 3.661960 4.345279 19 C 10.280571 8.883286 8.850661 8.888981 9.228020 20 C 7.320894 5.299319 5.225562 4.916104 5.463686 21 C 8.295176 6.323289 6.462114 6.129654 6.763748 22 C 9.166424 7.399304 7.522807 7.323883 7.871965 23 C 9.169146 7.597751 7.555084 7.514611 7.902888 24 C 8.297719 6.772566 6.532893 6.569572 6.831098 25 C 7.331462 5.582436 5.284257 5.209782 5.523499 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558754 2.529378 3.631771 3.688133 28 C 4.185379 4.691570 3.804257 4.784195 4.697692 29 C 4.494182 5.048798 4.347016 5.135728 5.138183 30 C 4.200648 4.366723 3.844402 4.425719 4.666267 31 C 3.552002 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526458 4.801395 5.821319 34 H 4.364508 2.663455 1.921355 2.472200 3.049019 35 H 4.863112 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685931 5.840135 4.953269 5.697661 37 H 8.534690 6.468536 6.753667 6.299219 7.052492 38 H 9.997855 8.253970 8.482726 8.257848 8.857757 39 H 8.554405 7.242200 6.880393 7.045087 7.164569 40 H 6.797970 5.117172 4.578739 4.582198 4.736002 41 H 3.863586 3.802573 2.722949 3.875164 3.838182 42 H 5.318190 6.093944 5.431337 6.189489 6.109520 43 H 4.864072 5.049452 4.694523 5.099557 5.379664 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419084 7.308474 28 C 6.129099 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758565 7.926620 7.031009 8.800465 7.105338 33 H 5.676883 7.564089 7.156316 11.192955 8.008631 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236282 9.646876 6.839745 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765702 8.639048 13.542102 9.826072 44 H 3.359333 5.080116 4.953217 9.799769 6.063430 45 H 2.559073 3.872508 3.486172 8.044687 4.415595 46 H 2.756284 4.797771 4.168815 8.517946 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849424 6.649561 27 C 8.626989 9.520595 9.268618 8.057421 6.989164 28 C 10.013286 10.904899 10.627496 9.395513 8.354350 29 C 10.780206 11.772955 11.622260 10.444060 9.319506 30 C 10.267461 11.363570 11.376868 10.291343 9.073668 31 C 8.911893 10.034652 10.110765 9.076601 7.823988 32 H 7.864973 8.296966 8.020506 7.270376 6.782676 33 H 9.012678 9.970497 10.030222 9.139652 8.090998 34 H 5.029859 5.920569 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261534 5.278858 5.290421 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951586 8.567896 7.305637 6.341104 42 H 11.858773 12.839061 12.658864 11.460852 10.359853 43 H 11.003302 12.152291 12.248397 11.207925 9.956681 44 H 7.009003 8.164331 8.484998 7.726772 6.498036 45 H 5.334350 6.431889 6.740049 6.042480 4.861828 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412402 6.187806 6.973145 7.047643 33 H 3.029306 3.508531 3.875994 3.858789 3.417018 34 H 3.192590 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272369 9.073410 10.446793 11.099632 10.461928 38 H 9.975282 10.539638 11.924930 12.764264 12.310584 39 H 8.075296 8.096896 9.379061 10.520091 10.510203 40 H 5.840322 6.067434 7.410467 8.422178 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907889 4.960291 4.030878 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330037 3.685499 4.786098 5.491256 5.257748 47 H 4.009214 4.748962 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966950 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363932 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985350 4.936076 0.000000 35 H 2.822181 7.099968 4.713911 3.478381 0.000000 36 H 7.829335 8.731696 8.488290 5.171524 5.219350 37 H 9.082473 8.325362 9.186820 5.558742 6.815431 38 H 10.966876 9.045854 10.806720 6.942830 8.936764 39 H 9.374319 7.323494 9.420903 4.961548 8.060676 40 H 7.073792 6.435412 7.515612 2.703075 5.604243 41 H 3.371247 5.057718 4.093729 3.176215 4.531419 42 H 3.392061 7.730274 4.620843 6.934219 6.071495 43 H 2.137771 7.852102 3.940478 6.552809 4.572807 44 H 2.797306 5.163312 2.684343 3.641834 2.564981 45 H 4.096396 4.613532 3.793065 2.552805 3.055602 46 H 4.260119 7.310130 6.158550 2.615640 3.063795 47 H 4.433353 8.529830 6.745893 3.862468 2.517341 48 H 3.079645 7.765026 5.621511 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732040 9.991643 7.243295 5.377508 42 H 11.087155 12.184156 13.834853 11.494652 9.442900 43 H 9.714903 11.114567 13.068600 11.478559 9.188261 44 H 5.966031 7.011603 8.965295 8.253391 6.074674 45 H 4.771270 5.428282 7.243946 6.627366 4.575178 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011857 8.900490 7.515379 5.117026 48 H 6.732081 8.111645 9.907445 8.018074 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523846 6.455174 6.092780 4.758808 4.400523 47 H 4.916983 6.925732 6.014432 4.911440 4.844898 48 H 3.563078 5.188439 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677307914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133245020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000008 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2924 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000281 -0.000002996 -0.000001902 2 9 -0.000000487 -0.000001609 -0.000000885 3 9 0.000002180 0.000002626 0.000001251 4 8 0.000000569 0.000000726 0.000000425 5 7 -0.000001945 0.000000587 0.000001173 6 7 -0.000002472 0.000001471 0.000000841 7 7 -0.000002410 0.000002342 0.000001921 8 7 0.000000204 -0.000000830 -0.000000750 9 7 0.000000118 0.000001967 0.000001219 10 6 -0.000002750 0.000002292 0.000002092 11 6 -0.000002721 0.000000810 0.000001250 12 6 -0.000001312 -0.000000276 0.000000014 13 6 0.000000141 -0.000000057 -0.000000240 14 6 0.000000741 -0.000001279 -0.000000921 15 6 0.000002310 -0.000001090 -0.000001106 16 6 0.000000619 -0.000001737 -0.000001013 17 6 -0.000000439 -0.000002549 -0.000001515 18 6 0.000000147 -0.000001354 -0.000001025 19 6 0.000000048 0.000001442 0.000000826 20 6 0.000000048 -0.000000696 -0.000000385 21 6 -0.000000719 -0.000001028 -0.000000575 22 6 -0.000000574 -0.000000428 -0.000000136 23 6 0.000000101 0.000000673 0.000000472 24 6 0.000000772 0.000001088 0.000000589 25 6 0.000000770 0.000000382 0.000000101 26 6 0.000000436 0.000000195 0.000000023 27 6 0.000001106 0.000001289 0.000000636 28 6 0.000001429 0.000001572 0.000000811 29 6 0.000001120 0.000000896 0.000000294 30 6 0.000000433 -0.000000213 -0.000000185 31 6 0.000000283 -0.000000639 -0.000000338 32 1 -0.000002975 0.000003076 0.000002462 33 1 -0.000002333 0.000000776 0.000000773 34 1 0.000000622 0.000000406 0.000000222 35 1 0.000000349 -0.000001987 -0.000001341 36 1 -0.000000701 -0.000003156 -0.000001835 37 1 -0.000001298 -0.000001868 -0.000000969 38 1 -0.000001231 -0.000000669 -0.000000213 39 1 0.000001356 0.000001918 0.000000985 40 1 0.000001312 0.000000702 0.000000222 41 1 0.000001455 0.000001854 0.000000888 42 1 0.000001368 0.000001152 0.000000476 43 1 0.000000150 -0.000000810 -0.000000553 44 1 -0.000001843 -0.000001042 -0.000000341 45 1 -0.000001710 -0.000000583 -0.000000159 46 1 0.000002694 -0.000000429 -0.000000773 47 1 0.000002724 -0.000001945 -0.000001731 48 1 0.000002597 -0.000000971 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001347 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 0.000000056 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.18D-11 DEPred=-4.01D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.33843078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000014 0.000004 NO Predicted change in Energy=-7.241115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014387 10.796715 2.824219 3 9 0 2.463640 9.476481 0.054195 4 8 0 1.049205 8.394195 4.507266 5 7 0 1.083064 11.159938 5.095575 6 7 0 2.108606 10.875445 5.924743 7 7 0 2.701055 12.489802 4.454106 8 7 0 -0.529425 7.361496 6.476578 9 7 0 3.815005 4.264361 11.912643 10 6 0 3.051116 11.699773 5.501923 11 6 0 1.454269 12.114827 4.224525 12 6 0 -0.144480 10.404083 5.144577 13 6 0 -0.084110 9.167651 4.204790 14 6 0 -1.387660 8.321986 4.372561 15 6 0 -1.376609 7.099723 3.447343 16 6 0 -1.519677 7.874205 5.800047 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016112 4.736569 11.211094 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089846 6.417364 10.052412 22 6 0 0.857284 5.852936 10.892012 23 6 0 2.034552 5.316114 10.349396 24 6 0 2.251878 5.351114 8.964617 25 6 0 1.295170 5.914850 8.134206 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203590 9.323566 2.033322 28 6 0 1.350486 9.800579 0.738711 29 6 0 0.394068 10.599767 0.128402 30 6 0 -0.749451 10.926333 0.851616 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024327 11.735874 5.972624 33 1 0 0.793109 12.501573 3.462206 34 1 0 0.850101 7.942037 5.352278 35 1 0 -2.242518 8.956698 4.125364 36 1 0 -2.739549 7.104384 8.979590 37 1 0 -0.985673 6.851929 10.484633 38 1 0 0.697506 5.832514 11.965097 39 1 0 3.163855 4.934735 8.549106 40 1 0 1.454587 5.937096 7.061521 41 1 0 1.972571 8.706205 2.480961 42 1 0 0.543264 10.955764 -0.885247 43 1 0 -1.529948 11.547879 0.425557 44 1 0 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6.302270 9.520394 4.940307 5.874663 18 C 2.541743 6.310377 8.754561 4.026055 5.293260 19 C 8.184122 11.505258 12.134595 7.885954 9.077220 20 C 3.979970 7.583783 9.424358 4.683583 5.987950 21 C 4.700469 8.667718 10.763031 5.996161 6.959739 22 C 6.075080 9.888211 11.539876 6.874578 7.862184 23 C 6.759610 10.151807 11.112333 6.676525 7.915697 24 C 6.290314 9.249869 9.821361 5.529444 7.076585 25 C 4.973015 7.936103 8.907138 4.400267 6.065412 26 C 5.254803 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602492 4.082157 1.346370 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946534 5.045920 30 C 6.926561 2.346919 3.614125 4.796943 4.628593 31 C 5.593914 1.355657 4.073110 3.684524 3.622358 32 H 7.993135 6.874630 6.524446 4.708019 3.122810 33 H 6.729287 3.345983 4.853492 4.245973 2.133530 34 H 4.077172 4.769230 5.746974 0.978843 3.236519 35 H 2.858949 2.265101 6.244398 3.361204 4.105493 36 H 2.451057 7.214413 10.600127 6.001662 6.793046 37 H 4.426903 8.677645 11.295135 6.499864 7.202817 38 H 6.776671 10.749572 12.580433 7.893361 8.701749 39 H 7.115665 9.692850 9.658224 5.725040 7.416855 40 H 4.911200 7.321502 7.915052 3.567336 5.592947 41 H 6.561678 4.514852 2.593004 2.248525 3.694352 42 H 8.887260 4.508549 2.599745 5.991394 6.008602 43 H 7.368473 2.559787 4.514127 5.766984 5.365389 44 H 4.108779 2.313045 6.128047 3.364909 2.072401 45 H 3.472704 3.844657 6.735634 2.717752 2.046475 46 H 4.221849 4.646617 5.538241 2.604044 5.144141 47 H 3.518551 4.379326 6.626885 3.933248 5.938435 48 H 4.646062 3.475216 4.927559 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428494 6.389516 0.000000 9 N 9.081473 11.159235 7.616897 0.000000 10 C 1.321597 1.358164 5.708841 9.847141 0.000000 11 C 2.203399 1.322040 5.621471 11.238774 2.086609 12 C 2.430481 3.595003 3.343612 9.958937 3.466748 13 C 3.268456 4.342349 2.936242 9.932589 4.233655 14 C 4.599271 5.839086 2.466980 10.019225 5.691014 15 C 5.704412 6.833292 3.156344 10.327315 6.707199 16 C 4.710353 6.397646 1.304286 8.879956 5.967914 17 C 5.995937 8.001181 2.305011 7.760186 7.316404 18 C 5.206646 7.320441 1.376170 6.856125 6.510837 19 C 8.151985 10.289255 6.471223 1.163349 9.004558 20 C 5.574090 7.803858 2.454857 5.389471 6.796519 21 C 6.461062 8.718065 3.724407 4.831536 7.646989 22 C 7.173922 9.428367 4.867728 3.509041 8.249330 23 C 7.105575 9.309161 5.075066 2.592284 8.079758 24 C 6.307106 8.456201 4.238824 3.509309 7.275610 25 C 5.490984 7.664832 2.858262 4.832211 6.593754 26 C 3.957314 4.230380 4.394374 11.253219 4.541354 27 C 4.286087 4.257658 5.157090 11.402457 4.592484 28 C 5.350236 4.781227 6.512012 12.711425 5.402525 29 C 6.050885 5.254154 7.185998 13.809725 6.094641 30 C 5.823032 5.227654 6.663082 13.695344 6.055401 31 C 4.846139 4.735505 5.331356 12.482886 5.329153 32 H 2.100623 2.150663 6.334493 9.547310 1.081666 33 H 3.230931 2.150410 6.103762 12.181682 3.146733 34 H 3.242904 4.991484 1.871943 8.084203 4.357458 35 H 5.084450 6.085213 3.317764 10.924894 6.118982 36 H 6.859854 8.892857 3.349004 7.722091 8.169673 37 H 6.823184 9.041285 4.065997 5.637484 8.038946 38 H 7.994262 10.234680 5.828121 3.490079 9.040842 39 H 6.579732 8.605943 4.881073 3.490956 7.420497 40 H 5.109530 7.161721 2.511449 5.648274 6.179781 41 H 4.072314 4.328926 4.902364 10.586839 4.387587 42 H 6.988041 5.959700 8.262317 14.807604 6.902088 43 H 6.628145 5.917586 7.425746 14.614079 6.839497 44 H 3.262657 3.967568 4.052659 10.891566 4.125047 45 H 2.527291 4.201077 2.745478 9.134490 3.762569 46 H 5.591092 6.853020 2.959148 9.580233 6.575723 47 H 6.617679 7.836874 3.472864 10.541555 7.684960 48 H 6.028984 6.810043 4.157531 11.270975 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162683 4.732624 4.781309 3.914690 4.691849 18 C 6.619399 4.331681 4.226572 3.661959 4.345280 19 C 10.280574 8.883282 8.850658 8.888979 9.228019 20 C 7.320894 5.299314 5.225559 4.916103 5.463687 21 C 8.295158 6.323272 6.462104 6.129650 6.763750 22 C 9.166409 7.399290 7.522798 7.323880 7.871967 23 C 9.169148 7.597747 7.555081 7.514610 7.902887 24 C 8.297739 6.772573 6.532897 6.569573 6.831096 25 C 7.331482 5.582445 5.284263 5.209784 5.523497 26 C 3.187099 2.502823 1.520208 2.534756 3.001399 27 C 3.557436 3.558752 2.529378 3.631773 3.688138 28 C 4.185382 4.691567 3.804257 4.784198 4.697697 29 C 4.494180 5.048795 4.347016 5.135730 5.138187 30 C 4.200645 4.366721 3.844401 4.425719 4.666269 31 C 3.552000 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157543 6.595788 7.552552 33 H 1.080664 2.847614 3.526468 4.801400 5.821329 34 H 4.364518 2.663457 1.921356 2.472201 3.049018 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081045 5.685923 5.840132 4.953269 5.697665 37 H 8.534657 6.468509 6.753652 6.299213 7.052495 38 H 9.997830 8.253949 8.482713 8.257844 8.857760 39 H 8.554439 7.242215 6.880403 7.045090 7.164565 40 H 6.798008 5.117193 4.578753 4.582201 4.735996 41 H 3.863594 3.802571 2.722950 3.875167 3.838187 42 H 5.318188 6.093941 5.431337 6.189491 6.109525 43 H 4.864067 5.049450 4.694522 5.099556 5.379665 44 H 2.727913 1.090509 2.193503 2.811183 4.225844 45 H 3.309902 1.091116 2.181705 2.753186 4.188166 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772880 4.711519 3.507577 2.172282 1.092946 48 H 5.768984 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715610 10.202073 6.705108 27 C 4.868783 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864785 8.201887 7.933822 12.641655 9.044852 31 C 4.514004 6.830156 6.574577 11.406429 7.713088 32 H 6.758568 7.926622 7.031013 8.800473 7.105344 33 H 5.676884 7.564078 7.156313 11.192957 8.008629 34 H 2.412663 4.131634 3.108425 7.020851 3.706475 35 H 2.121050 4.272442 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603940 13.824428 10.567568 43 H 6.510079 8.765698 8.639044 13.542098 9.826069 44 H 3.359330 5.080108 4.953211 9.799764 6.063425 45 H 2.559073 3.872501 3.486167 8.044682 4.415590 46 H 2.756284 4.797774 4.168816 8.517946 5.050223 47 H 2.702939 4.532680 4.420994 9.432995 5.596843 48 H 3.435156 5.726847 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999655 8.949206 7.849429 6.649567 27 C 8.626981 9.520588 9.268617 8.057428 6.989171 28 C 10.013278 10.904892 10.627495 9.395519 8.354358 29 C 10.780197 11.772946 11.622258 10.444066 9.319513 30 C 10.267450 11.363561 11.376865 10.291348 9.073674 31 C 8.911882 10.034642 10.110761 9.076604 7.823992 32 H 7.864962 8.296956 8.020514 7.270402 6.782702 33 H 9.012659 9.970481 10.030224 9.139671 8.091017 34 H 5.029850 5.920561 5.767980 4.661208 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151332 36 H 2.940045 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567895 7.305645 6.341113 42 H 11.858764 12.839053 12.658862 11.460859 10.359860 43 H 11.003292 12.152281 12.248394 11.207928 9.956685 44 H 7.008986 8.164316 8.484993 7.726778 6.498043 45 H 5.334332 6.431873 6.740044 6.042487 4.861837 46 H 6.414726 7.393661 7.255678 6.089228 4.861903 47 H 6.811129 7.960449 8.092360 7.110085 5.798264 48 H 7.818087 8.910455 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507427 5.412383 6.187782 6.973123 7.047626 33 H 3.029320 3.508551 3.876012 3.858801 3.417024 34 H 3.192591 3.612346 4.998956 5.878807 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272353 9.073396 10.446779 11.099617 10.461912 38 H 9.975269 10.539626 11.924918 12.764251 12.310570 39 H 8.075306 8.096909 9.379074 10.520103 10.510213 40 H 5.840337 6.067451 7.410483 8.422193 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907886 4.960288 4.030875 45 H 3.453171 4.465109 5.683951 6.108609 5.413788 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966116 4.162843 0.000000 34 H 4.428293 4.985351 4.936090 0.000000 35 H 2.822180 7.099966 4.713910 3.478382 0.000000 36 H 7.829332 8.731698 8.488277 5.171522 5.219350 37 H 9.082456 8.325337 9.186785 5.558729 6.815424 38 H 10.966862 9.045834 10.806694 6.942820 8.936759 39 H 9.374328 7.323535 9.420936 4.961556 8.060679 40 H 7.073804 6.435455 7.515649 2.703092 5.604247 41 H 3.371247 5.057698 4.093750 3.176216 4.531421 42 H 3.392062 7.730250 4.620854 6.934220 6.071496 43 H 2.137771 7.852087 3.940478 6.552809 4.572806 44 H 2.797304 5.163314 2.684334 3.641834 2.564978 45 H 4.096395 4.613536 3.793061 2.552807 3.055604 46 H 4.260120 7.310126 6.158564 2.615639 3.063795 47 H 4.433353 8.529827 6.745900 3.862468 2.517341 48 H 3.079646 7.765018 5.621523 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732028 9.991632 7.243309 5.377527 42 H 11.087154 12.184140 13.834840 11.494664 9.442915 43 H 9.714900 11.114549 13.068586 11.478568 9.188273 44 H 5.966021 7.011576 8.965274 8.253404 6.074692 45 H 4.771262 5.428253 7.243924 6.627380 4.575200 46 H 5.814011 6.860879 8.424759 6.308683 3.967767 47 H 5.432705 7.011869 8.900500 7.515371 5.117014 48 H 6.732085 8.111647 9.907447 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509777 0.000000 45 H 4.539673 7.164235 6.067641 1.773169 0.000000 46 H 3.523853 6.455180 6.092782 4.758806 4.400523 47 H 4.916988 6.925737 6.014432 4.911438 4.844899 48 H 3.563082 5.188444 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8681032999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136969888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2950 2744. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000167 -0.000003027 -0.000001854 2 9 -0.000000537 -0.000001561 -0.000000937 3 9 0.000002041 0.000002637 0.000001353 4 8 0.000000707 0.000000728 0.000000334 5 7 -0.000001980 0.000000882 0.000000442 6 7 -0.000002046 0.000001340 0.000001870 7 7 -0.000003341 0.000001990 0.000001862 8 7 0.000000693 -0.000000966 -0.000000511 9 7 0.000000159 0.000001951 0.000001266 10 6 -0.000002673 0.000002285 0.000001786 11 6 -0.000002084 0.000001478 0.000000937 12 6 -0.000001558 -0.000000402 0.000000054 13 6 0.000000082 -0.000000326 -0.000000011 14 6 0.000000799 -0.000001300 -0.000001030 15 6 0.000002281 -0.000001199 -0.000001198 16 6 0.000000129 -0.000001488 -0.000001205 17 6 -0.000000247 -0.000002553 -0.000001585 18 6 -0.000000138 -0.000001430 -0.000000703 19 6 0.000000075 0.000001399 0.000000844 20 6 -0.000000008 -0.000000653 -0.000000536 21 6 -0.000000648 -0.000001105 -0.000000487 22 6 -0.000000764 -0.000000344 -0.000000135 23 6 0.000000110 0.000000690 0.000000393 24 6 0.000000822 0.000001090 0.000000577 25 6 0.000000757 0.000000436 0.000000154 26 6 0.000000593 0.000000154 0.000000029 27 6 0.000001257 0.000001228 0.000000532 28 6 0.000001491 0.000001606 0.000000660 29 6 0.000001145 0.000000822 0.000000413 30 6 0.000000455 -0.000000211 -0.000000247 31 6 0.000000025 -0.000000427 -0.000000451 32 1 -0.000003037 0.000003021 0.000002514 33 1 -0.000002208 0.000000598 0.000000980 34 1 0.000000461 0.000000532 0.000000127 35 1 0.000000360 -0.000001968 -0.000001316 36 1 -0.000000708 -0.000003132 -0.000001944 37 1 -0.000001300 -0.000001910 -0.000000966 38 1 -0.000001239 -0.000000699 -0.000000231 39 1 0.000001386 0.000001941 0.000000968 40 1 0.000001351 0.000000704 0.000000185 41 1 0.000001459 0.000001837 0.000000931 42 1 0.000001364 0.000001138 0.000000498 43 1 0.000000166 -0.000000817 -0.000000537 44 1 -0.000001830 -0.000000998 -0.000000293 45 1 -0.000001717 -0.000000693 -0.000000002 46 1 0.000002735 -0.000000431 -0.000000744 47 1 0.000002730 -0.000001901 -0.000001701 48 1 0.000002596 -0.000000942 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000065 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.59D-11 DEPred=-7.24D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.12508890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-8.143414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796721 2.824219 3 9 0 2.463630 9.476465 0.054188 4 8 0 1.049206 8.394200 4.507267 5 7 0 1.083068 11.159943 5.095572 6 7 0 2.108604 10.875458 5.924752 7 7 0 2.701065 12.489797 4.454100 8 7 0 -0.529423 7.361504 6.476582 9 7 0 3.815002 4.264353 11.912643 10 6 0 3.051118 11.699779 5.501928 11 6 0 1.454280 12.114821 4.224514 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084109 9.167656 4.204791 14 6 0 -1.387659 8.321992 4.372564 15 6 0 -1.376610 7.099728 3.447347 16 6 0 -1.519675 7.874212 5.800051 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035730 7.764612 19 6 0 3.016111 4.736563 11.211094 20 6 0 0.111775 6.450666 8.664174 21 6 0 -0.089857 6.417341 10.052412 22 6 0 0.857273 5.852910 10.892011 23 6 0 2.034552 5.316110 10.349397 24 6 0 2.251888 5.351134 8.964620 25 6 0 1.295180 5.914872 8.134210 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203585 9.323561 2.033319 28 6 0 1.350480 9.800568 0.738705 29 6 0 0.394063 10.599757 0.128397 30 6 0 -0.749454 10.926330 0.851612 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024325 11.735884 5.972635 33 1 0 0.793125 12.501558 3.462186 34 1 0 0.850101 7.942044 5.352280 35 1 0 -2.242517 8.956704 4.125368 36 1 0 -2.739551 7.104382 8.979590 37 1 0 -0.985692 6.851887 10.484633 38 1 0 0.697486 5.832470 11.965094 39 1 0 3.163874 4.934771 8.549110 40 1 0 1.454606 5.937135 7.061526 41 1 0 1.972566 8.706199 2.480959 42 1 0 0.543256 10.955750 -0.885253 43 1 0 -1.529950 11.547876 0.425553 44 1 0 -0.974894 11.057112 4.874057 45 1 0 -0.276500 10.078922 6.177712 46 1 0 -0.498334 6.482904 3.651045 47 1 0 -2.273695 6.494705 3.601350 48 1 0 -1.346463 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414209 3.858134 5.491411 2.827823 0.000000 6 N 5.917873 5.159317 6.045391 3.047660 1.349146 7 N 7.604109 5.268632 5.338142 4.416489 2.190414 8 N 2.553794 5.229301 7.394496 2.727037 4.351489 9 N 9.344855 12.619550 13.023642 8.918793 10.073980 10 C 7.198373 5.800428 5.913217 3.990471 2.080809 11 C 6.559024 3.966088 5.036996 3.753273 1.344743 12 C 4.052473 3.005790 5.794373 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441652 3.831605 15 C 3.744803 3.803000 5.648881 2.946807 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302275 9.520393 4.940309 5.874669 18 C 2.541743 6.310381 8.754561 4.026057 5.293265 19 C 8.184123 11.505263 12.134597 7.885958 9.077228 20 C 3.979970 7.583788 9.424359 4.683586 5.987956 21 C 4.700469 8.667731 10.763040 5.996172 6.959763 22 C 6.075080 9.888223 11.539884 6.874587 7.862206 23 C 6.759611 10.151812 11.112335 6.676528 7.915704 24 C 6.290315 9.249867 9.821354 5.529439 7.076576 25 C 4.973016 7.936100 8.907130 4.400260 6.065400 26 C 5.254804 2.375982 3.627867 2.357661 2.958242 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602490 4.082157 1.346369 4.033695 4.571837 29 C 7.848438 3.620342 2.355929 4.946533 5.045926 30 C 6.926562 2.346919 3.614125 4.796943 4.628597 31 C 5.593915 1.355657 4.073110 3.684525 3.622361 32 H 7.993136 6.874633 6.524474 4.708024 3.122810 33 H 6.729295 3.345981 4.853476 4.245958 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236517 35 H 2.858949 2.265104 6.244395 3.361204 4.105493 36 H 2.451056 7.214418 10.600126 6.001665 6.793054 37 H 4.426902 8.677665 11.295150 6.499880 7.202853 38 H 6.776670 10.749588 12.580447 7.893375 8.701780 39 H 7.115666 9.692843 9.658210 5.725030 7.416835 40 H 4.911202 7.321493 7.915035 3.567319 5.592919 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887259 4.508549 2.599744 5.991394 6.008608 43 H 7.368475 2.559788 4.514127 5.766984 5.365393 44 H 4.108784 2.313046 6.128052 3.364909 2.072402 45 H 3.472709 3.844658 6.735637 2.717751 2.046475 46 H 4.221847 4.646619 5.538232 2.604044 5.144141 47 H 3.518545 4.379329 6.626877 3.933248 5.938435 48 H 4.646059 3.475218 4.927551 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389513 0.000000 9 N 9.081483 11.159241 7.616898 0.000000 10 C 1.321597 1.358164 5.708841 9.847149 0.000000 11 C 2.203400 1.322040 5.621469 11.238781 2.086609 12 C 2.430481 3.595002 3.343614 9.958945 3.466748 13 C 3.268462 4.342346 2.936243 9.932594 4.233658 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704419 6.833289 3.156345 10.327314 6.707202 16 C 4.710354 6.397644 1.304286 8.879957 5.967913 17 C 5.995941 8.001187 2.305011 7.760186 7.316408 18 C 5.206650 7.320444 1.376170 6.856125 6.510840 19 C 8.151994 10.289260 6.471223 1.163349 9.004565 20 C 5.574096 7.803862 2.454857 5.389471 6.796523 21 C 6.461085 8.718089 3.724410 4.831536 7.647012 22 C 7.173944 9.428390 4.867730 3.509040 8.249353 23 C 7.105583 9.309165 5.075066 2.592284 8.079765 24 C 6.307098 8.456185 4.238822 3.509310 7.275597 25 C 5.490972 7.664813 2.858260 4.832212 6.593738 26 C 3.957325 4.230380 4.394375 11.253224 4.541361 27 C 4.286105 4.257660 5.157089 11.402461 4.592498 28 C 5.350254 4.781233 6.512012 12.711429 5.402542 29 C 6.050900 5.254161 7.185997 13.809729 6.094655 30 C 5.823043 5.227659 6.663083 13.695349 6.055411 31 C 4.846148 4.735508 5.331358 12.482892 5.329160 32 H 2.100622 2.150663 6.334492 9.547318 1.081666 33 H 3.230931 2.150410 6.103759 12.181687 3.146732 34 H 3.242911 4.991477 1.871943 8.084208 4.357458 35 H 5.084452 6.085212 3.317764 10.924895 6.118983 36 H 6.859858 8.892865 3.349004 7.722093 8.169679 37 H 6.823218 9.041324 4.066001 5.637483 8.038983 38 H 7.994293 10.234714 5.828123 3.490079 9.040876 39 H 6.579712 8.605912 4.881070 3.490957 7.420469 40 H 5.109501 7.161684 2.511445 5.648274 6.179747 41 H 4.072334 4.328927 4.902363 10.586843 4.387602 42 H 6.988057 5.959709 8.262316 14.807608 6.902104 43 H 6.628154 5.917592 7.425747 14.614084 6.839506 44 H 3.262655 3.967571 4.052660 10.891574 4.125047 45 H 2.527287 4.201077 2.745479 9.134497 3.762566 46 H 5.591100 6.853015 2.959149 9.580231 6.575725 47 H 6.617684 7.836871 3.472864 10.541551 7.684962 48 H 6.028993 6.810040 4.157532 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162691 4.732631 4.781312 3.914690 4.691846 18 C 6.619404 4.331686 4.226575 3.661960 4.345279 19 C 10.280580 8.883289 8.850663 8.888980 9.228018 20 C 7.320899 5.299321 5.225562 4.916104 5.463685 21 C 8.295182 6.323291 6.462116 6.129654 6.763747 22 C 9.166431 7.399307 7.522809 7.323883 7.871963 23 C 9.169154 7.597754 7.555085 7.514611 7.902886 24 C 8.297726 6.772568 6.532894 6.569572 6.831097 25 C 7.331467 5.582437 5.284257 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529378 3.631770 3.688132 28 C 4.185380 4.691570 3.804257 4.784195 4.697691 29 C 4.494180 5.048798 4.347016 5.135728 5.138182 30 C 4.200645 4.366723 3.844402 4.425719 4.666267 31 C 3.551999 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552558 33 H 1.080664 2.847615 3.526458 4.801394 5.821318 34 H 4.364511 2.663456 1.921354 2.472200 3.049018 35 H 4.863110 2.745083 2.170145 1.093045 2.158209 36 H 8.081056 5.685931 5.840135 4.953269 5.697661 37 H 8.534696 6.468539 6.753669 6.299219 7.052491 38 H 9.997863 8.253974 8.482727 8.257848 8.857755 39 H 8.554412 7.242202 6.880393 7.045086 7.164567 40 H 6.797974 5.117172 4.578739 4.582197 4.736000 41 H 3.863588 3.802573 2.722950 3.875164 3.838182 42 H 5.318189 6.093944 5.431337 6.189488 6.109519 43 H 4.864069 5.049452 4.694523 5.099557 5.379664 44 H 2.727918 1.090509 2.193504 2.811184 4.225845 45 H 3.309904 1.091116 2.181705 2.753186 4.188166 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148580 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202078 6.705111 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201890 7.933824 12.641659 9.044855 31 C 4.514005 6.830159 6.574580 11.406434 7.713092 32 H 6.758567 7.926624 7.031015 8.800480 7.105348 33 H 5.676882 7.564088 7.156317 11.192962 8.008634 34 H 2.412662 4.131636 3.108427 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824432 10.567570 43 H 6.510080 8.765701 8.639047 13.542103 9.826072 44 H 3.359331 5.080114 4.953216 9.799771 6.063431 45 H 2.559073 3.872509 3.486173 8.044689 4.415597 46 H 2.756284 4.797771 4.168814 8.517944 5.050221 47 H 2.702938 4.532674 4.420990 9.432991 5.596838 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949210 7.849425 6.649561 27 C 8.626991 9.520597 9.268620 8.057422 6.989164 28 C 10.013288 10.904901 10.627498 9.395514 8.354351 29 C 10.780207 11.772956 11.622262 10.444061 9.319506 30 C 10.267462 11.363572 11.376870 10.291344 9.073669 31 C 8.911894 10.034653 10.110766 9.076601 7.823988 32 H 7.864985 8.296979 8.020520 7.270388 6.782686 33 H 9.012682 9.970503 10.030228 9.139657 8.091001 34 H 5.029860 5.920571 5.767984 4.661205 3.470830 35 H 6.797953 8.064099 8.383661 7.524505 6.151329 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567897 7.305638 6.341105 42 H 11.858774 12.839063 12.658865 11.460853 10.359853 43 H 11.003304 12.152293 12.248398 11.207925 9.956681 44 H 7.009004 8.164333 8.485000 7.726773 6.498036 45 H 5.334352 6.431892 6.740051 6.042481 4.861828 46 H 6.414722 7.393656 7.255676 6.089229 4.861905 47 H 6.811119 7.960440 8.092355 7.110086 5.798267 48 H 7.818085 8.910453 8.888919 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412401 6.187804 6.973142 7.047639 33 H 3.029305 3.508533 3.875995 3.858789 3.417015 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272371 9.073412 10.446795 11.099634 10.461930 38 H 9.975284 10.539640 11.924932 12.764266 12.310586 39 H 8.075296 8.096897 9.379062 10.520091 10.510203 40 H 5.840322 6.067434 7.410467 8.422178 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960292 4.030879 45 H 3.453172 4.465111 5.683954 6.108611 5.413790 46 H 3.330037 3.685498 4.786098 5.491257 5.257748 47 H 4.009214 4.748961 5.679622 6.002482 5.433569 48 H 2.665094 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363929 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985354 4.936078 0.000000 35 H 2.822181 7.099968 4.713908 3.478380 0.000000 36 H 7.829334 8.731701 8.488289 5.171524 5.219350 37 H 9.082475 8.325372 9.186824 5.558744 6.815432 38 H 10.966877 9.045868 10.806726 6.942832 8.936765 39 H 9.374319 7.323506 9.420908 4.961548 8.060676 40 H 7.073792 6.435420 7.515614 2.703075 5.604243 41 H 3.371247 5.057718 4.093732 3.176215 4.531419 42 H 3.392061 7.730271 4.620843 6.934219 6.071494 43 H 2.137771 7.852098 3.940474 6.552809 4.572806 44 H 2.797307 5.163312 2.684342 3.641833 2.564979 45 H 4.096397 4.613532 3.793065 2.552805 3.055603 46 H 4.260119 7.310132 6.158550 2.615639 3.063795 47 H 4.433352 8.529831 6.745891 3.862467 2.517341 48 H 3.079645 7.765026 5.621509 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732043 9.991645 7.243297 5.377509 42 H 11.087154 12.184157 13.834855 11.494653 9.442900 43 H 9.714902 11.114568 13.068602 11.478559 9.188261 44 H 5.966028 7.011605 8.965297 8.253392 6.074674 45 H 4.771271 5.428285 7.243949 6.627366 4.575178 46 H 5.814007 6.860874 8.424753 6.308686 3.967773 47 H 5.432697 7.011855 8.900488 7.515376 5.117024 48 H 6.732081 8.111645 9.907444 8.018071 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956904 4.509781 0.000000 45 H 4.539675 7.164238 6.067644 1.773169 0.000000 46 H 3.523846 6.455174 6.092780 4.758807 4.400522 47 H 4.916982 6.925731 6.014431 4.911439 4.844898 48 H 3.563076 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676030356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131967464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2836 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000225 -0.000003020 -0.000001876 2 9 -0.000000431 -0.000001634 -0.000000928 3 9 0.000002167 0.000002626 0.000001256 4 8 0.000000622 0.000000790 0.000000376 5 7 -0.000002263 0.000000721 0.000000843 6 7 -0.000002134 0.000001376 0.000001139 7 7 -0.000002724 0.000002168 0.000001826 8 7 0.000000349 -0.000000885 -0.000000693 9 7 0.000000064 0.000002001 0.000001170 10 6 -0.000002744 0.000002368 0.000002076 11 6 -0.000002317 0.000001046 0.000001295 12 6 -0.000001433 -0.000000462 -0.000000030 13 6 0.000000180 -0.000000069 -0.000000180 14 6 0.000000743 -0.000001280 -0.000000928 15 6 0.000002299 -0.000001114 -0.000001088 16 6 0.000000390 -0.000001687 -0.000001083 17 6 -0.000000411 -0.000002547 -0.000001613 18 6 0.000000069 -0.000001375 -0.000000898 19 6 0.000000340 0.000001269 0.000001081 20 6 0.000000041 -0.000000675 -0.000000376 21 6 -0.000000731 -0.000001030 -0.000000656 22 6 -0.000000701 -0.000000365 -0.000000090 23 6 -0.000000049 0.000000760 0.000000392 24 6 0.000000791 0.000001093 0.000000407 25 6 0.000000738 0.000000403 0.000000104 26 6 0.000000434 0.000000218 0.000000023 27 6 0.000001201 0.000001266 0.000000579 28 6 0.000001405 0.000001592 0.000000820 29 6 0.000001124 0.000000876 0.000000310 30 6 0.000000499 -0.000000235 -0.000000224 31 6 0.000000117 -0.000000528 -0.000000283 32 1 -0.000002978 0.000003065 0.000002469 33 1 -0.000002333 0.000000719 0.000000830 34 1 0.000000612 0.000000385 0.000000268 35 1 0.000000336 -0.000001975 -0.000001333 36 1 -0.000000673 -0.000003146 -0.000001848 37 1 -0.000001284 -0.000001872 -0.000000969 38 1 -0.000001214 -0.000000679 -0.000000183 39 1 0.000001391 0.000001903 0.000000995 40 1 0.000001319 0.000000699 0.000000230 41 1 0.000001443 0.000001850 0.000000910 42 1 0.000001363 0.000001151 0.000000486 43 1 0.000000146 -0.000000811 -0.000000546 44 1 -0.000001857 -0.000001016 -0.000000367 45 1 -0.000001692 -0.000000597 -0.000000112 46 1 0.000002695 -0.000000430 -0.000000772 47 1 0.000002721 -0.000001949 -0.000001731 48 1 0.000002596 -0.000000963 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001346 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 0.000000040 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= 5.91D-11 DEPred=-8.14D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.47968392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55459 D15 2.58913 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54023 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.146203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706260 2 9 0 -2.014386 10.796715 2.824220 3 9 0 2.463640 9.476480 0.054196 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083064 11.159941 5.095572 6 7 0 2.108608 10.875450 5.924741 7 7 0 2.701052 12.489806 4.454099 8 7 0 -0.529425 7.361497 6.476579 9 7 0 3.815003 4.264356 11.912643 10 6 0 3.051116 11.699779 5.501918 11 6 0 1.454267 12.114829 4.224520 12 6 0 -0.144479 10.404084 5.144577 13 6 0 -0.084109 9.167651 4.204791 14 6 0 -1.387659 8.321987 4.372562 15 6 0 -1.376609 7.099723 3.447344 16 6 0 -1.519676 7.874206 5.800048 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888164 7.035727 7.764610 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089848 6.417361 10.052413 22 6 0 0.857283 5.852932 10.892013 23 6 0 2.034551 5.316111 10.349397 24 6 0 2.251877 5.351113 8.964618 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323565 2.033323 28 6 0 1.350487 9.800577 0.738711 29 6 0 0.394069 10.599766 0.128403 30 6 0 -0.749450 10.926333 0.851616 31 6 0 -0.894095 10.448235 2.145017 32 1 0 4.024327 11.735882 5.972617 33 1 0 0.793105 12.501571 3.462202 34 1 0 0.850102 7.942038 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739549 7.104384 8.979591 37 1 0 -0.985675 6.851925 10.484634 38 1 0 0.697503 5.832508 11.965097 39 1 0 3.163855 4.934735 8.549107 40 1 0 1.454587 5.937098 7.061522 41 1 0 1.972571 8.706204 2.480962 42 1 0 0.543265 10.955763 -0.885246 43 1 0 -1.529947 11.547879 0.425557 44 1 0 -0.974897 11.057105 4.874058 45 1 0 -0.276500 10.078916 6.177713 46 1 0 -0.498333 6.482900 3.651043 47 1 0 -2.273694 6.494700 3.601344 48 1 0 -1.346460 7.412721 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414206 3.858131 5.491403 2.827826 0.000000 6 N 5.917875 5.159312 6.045367 3.047653 1.349146 7 N 7.604106 5.268626 5.338132 4.416497 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351491 9 N 9.344855 12.619545 13.023640 8.918789 10.073978 10 C 7.198374 5.800422 5.913194 3.990471 2.080810 11 C 6.559018 3.966083 5.036996 3.753283 1.344743 12 C 4.052469 3.005789 5.794370 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900309 2.441653 3.831605 15 C 3.744806 3.802998 5.648888 2.946807 5.025138 16 C 1.735294 4.200161 7.172790 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940307 5.874666 18 C 2.541743 6.310377 8.754562 4.026055 5.293264 19 C 8.184123 11.505259 12.134595 7.885955 9.077227 20 C 3.979970 7.583784 9.424359 4.683584 5.987955 21 C 4.700469 8.667720 10.763032 5.996163 6.959746 22 C 6.075080 9.888213 11.539877 6.874579 7.862191 23 C 6.759610 10.151808 11.112333 6.676525 7.915703 24 C 6.290314 9.249869 9.821360 5.529444 7.076589 25 C 4.973014 7.936103 8.907138 4.400266 6.065415 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572698 28 C 7.602492 4.082157 1.346370 4.033695 4.571829 29 C 7.848439 3.620342 2.355929 4.946534 5.045917 30 C 6.926561 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993139 6.874627 6.524443 4.708021 3.122810 33 H 6.729286 3.345977 4.853491 4.245973 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265102 6.244398 3.361204 4.105492 36 H 2.451057 7.214414 10.600127 6.001663 6.793049 37 H 4.426903 8.677648 11.295136 6.499866 7.202824 38 H 6.776671 10.749574 12.580435 7.893363 8.701757 39 H 7.115665 9.692849 9.658223 5.725040 7.416858 40 H 4.911200 7.321502 7.915051 3.567335 5.592949 41 H 6.561678 4.514852 2.593004 2.248525 3.694352 42 H 8.887260 4.508549 2.599745 5.991394 6.008599 43 H 7.368474 2.559787 4.514127 5.766984 5.365386 44 H 4.108777 2.313045 6.128049 3.364909 2.072401 45 H 3.472706 3.844658 6.735634 2.717751 2.046475 46 H 4.221849 4.646618 5.538241 2.604044 5.144142 47 H 3.518550 4.379326 6.626885 3.933248 5.938435 48 H 4.646062 3.475217 4.927559 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389519 0.000000 9 N 9.081483 11.159247 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847154 0.000000 11 C 2.203400 1.322040 5.621473 11.238782 2.086609 12 C 2.430482 3.595003 3.343613 9.958939 3.466749 13 C 3.268457 4.342348 2.936242 9.932591 4.233656 14 C 4.599273 5.839086 2.466980 10.019225 5.691014 15 C 5.704414 6.833291 3.156344 10.327314 6.707200 16 C 4.710356 6.397647 1.304286 8.879957 5.967917 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151994 10.289266 6.471223 1.163349 9.004570 20 C 5.574097 7.803865 2.454857 5.389471 6.796528 21 C 6.461072 8.718075 3.724407 4.831536 7.647000 22 C 7.173932 9.428378 4.867728 3.509041 8.249342 23 C 7.105584 9.309170 5.075066 2.592284 8.079770 24 C 6.307113 8.456209 4.238823 3.509310 7.275619 25 C 5.490990 7.664837 2.858262 4.832212 6.593762 26 C 3.957313 4.230377 4.394375 11.253220 4.541352 27 C 4.286086 4.257655 5.157090 11.402458 4.592482 28 C 5.350234 4.781222 6.512013 12.711426 5.402522 29 C 6.050882 5.254148 7.185998 13.809726 6.094636 30 C 5.823030 5.227647 6.663083 13.695345 6.055396 31 C 4.846138 4.735500 5.331357 12.482888 5.329150 32 H 2.100623 2.150663 6.334499 9.547326 1.081666 33 H 3.230931 2.150410 6.103763 12.181689 3.146732 34 H 3.242908 4.991486 1.871943 8.084204 4.357461 35 H 5.084451 6.085210 3.317764 10.924894 6.118981 36 H 6.859860 8.892861 3.349003 7.722092 8.169680 37 H 6.823194 9.041295 4.065997 5.637484 8.038958 38 H 7.994272 10.234692 5.828121 3.490079 9.040855 39 H 6.579737 8.605950 4.881072 3.490956 7.420505 40 H 5.109534 7.161725 2.511449 5.648274 6.179787 41 H 4.072315 4.328926 4.902364 10.586840 4.387587 42 H 6.988038 5.959693 8.262317 14.807605 6.902082 43 H 6.628142 5.917578 7.425746 14.614080 6.839492 44 H 3.262657 3.967568 4.052658 10.891568 4.125048 45 H 2.527292 4.201078 2.745479 9.134491 3.762569 46 H 5.591095 6.853020 2.959148 9.580232 6.575724 47 H 6.617681 7.836873 3.472864 10.541553 7.684961 48 H 6.028985 6.810040 4.157531 11.270974 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619402 4.331682 4.226572 3.661959 4.345280 19 C 10.280581 8.883284 8.850660 8.888980 9.228018 20 C 7.320899 5.299316 5.225560 4.916103 5.463686 21 C 8.295165 6.323274 6.462106 6.129651 6.763750 22 C 9.166417 7.399292 7.522799 7.323880 7.871966 23 C 9.169155 7.597749 7.555082 7.514610 7.902886 24 C 8.297744 6.772573 6.532897 6.569573 6.831095 25 C 7.331486 5.582445 5.284262 5.209783 5.523496 26 C 3.187096 2.502822 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784198 4.697697 29 C 4.494175 5.048795 4.347016 5.135730 5.138187 30 C 4.200639 4.366720 3.844401 4.425719 4.666269 31 C 3.551996 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526467 4.801397 5.821326 34 H 4.364520 2.663457 1.921355 2.472201 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697664 37 H 8.534665 6.468513 6.753654 6.299214 7.052495 38 H 9.997839 8.253953 8.482715 8.257844 8.857759 39 H 8.554443 7.242215 6.880402 7.045089 7.164564 40 H 6.798010 5.117192 4.578752 4.582200 4.735995 41 H 3.863594 3.802571 2.722950 3.875167 3.838187 42 H 5.318183 6.093940 5.431337 6.189490 6.109525 43 H 4.864061 5.049449 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868783 7.214311 6.515926 10.419083 7.308474 28 C 6.129101 8.515566 7.875228 11.751142 8.693059 29 C 6.577132 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201888 7.933822 12.641656 9.044853 31 C 4.514004 6.830156 6.574578 11.406430 7.713089 32 H 6.758571 7.926629 7.031021 8.800488 7.105355 33 H 5.676882 7.564079 7.156314 11.192963 8.008632 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236284 9.646876 6.839746 42 H 7.644925 10.048575 9.603941 13.824429 10.567568 43 H 6.510080 8.765699 8.639045 13.542100 9.826070 44 H 3.359328 5.080106 4.953210 9.799765 6.063425 45 H 2.559074 3.872503 3.486168 8.044683 4.415592 46 H 2.756284 4.797773 4.168815 8.517945 5.050222 47 H 2.702939 4.532679 4.420993 9.432994 5.596841 48 H 3.435156 5.726846 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057427 6.989171 28 C 10.013279 10.904893 10.627496 9.395519 8.354358 29 C 10.780198 11.772948 11.622259 10.444065 9.319513 30 C 10.267452 11.363562 11.376866 10.291348 9.073674 31 C 8.911884 10.034643 10.110762 9.076605 7.823992 32 H 7.864975 8.296971 8.020528 7.270414 6.782712 33 H 9.012664 9.970487 10.030229 9.139675 8.091019 34 H 5.029851 5.920563 5.767980 4.661208 3.470835 35 H 6.797949 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567896 7.305644 6.341112 42 H 11.858765 12.839054 12.658863 11.460858 10.359860 43 H 11.003293 12.152283 12.248395 11.207928 9.956685 44 H 7.008987 8.164317 8.484994 7.726778 6.498042 45 H 5.334334 6.431876 6.740045 6.042487 4.861836 46 H 6.414725 7.393659 7.255677 6.089226 4.861902 47 H 6.811127 7.960447 8.092358 7.110084 5.798263 48 H 7.818086 8.910454 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507426 5.412381 6.187778 6.973118 7.047621 33 H 3.029317 3.508549 3.876009 3.858796 3.417017 34 H 3.192591 3.612346 4.998956 5.878807 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272355 9.073398 10.446780 11.099619 10.461914 38 H 9.975271 10.539628 11.924920 12.764253 12.310572 39 H 8.075306 8.096908 9.379073 10.520102 10.510213 40 H 5.840335 6.067450 7.410482 8.422192 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960289 4.030876 45 H 3.453172 4.465108 5.683951 6.108609 5.413788 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679628 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985356 4.936090 0.000000 35 H 2.822180 7.099967 4.713906 3.478382 0.000000 36 H 7.829332 8.731706 8.488278 5.171523 5.219350 37 H 9.082458 8.325350 9.186791 5.558731 6.815425 38 H 10.966864 9.045850 10.806701 6.942821 8.936760 39 H 9.374327 7.323545 9.420938 4.961556 8.060679 40 H 7.073803 6.435462 7.515649 2.703090 5.604247 41 H 3.371247 5.057698 4.093750 3.176216 4.531421 42 H 3.392062 7.730244 4.620849 6.934220 6.071496 43 H 2.137771 7.852081 3.940471 6.552810 4.572806 44 H 2.797305 5.163314 2.684335 3.641834 2.564977 45 H 4.096396 4.613536 3.793062 2.552806 3.055605 46 H 4.260120 7.310128 6.158562 2.615639 3.063795 47 H 4.433353 8.529829 6.745896 3.862468 2.517341 48 H 3.079646 7.765018 5.621519 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732029 9.991634 7.243309 5.377526 42 H 11.087154 12.184142 13.834842 11.494664 9.442914 43 H 9.714900 11.114551 13.068588 11.478568 9.188272 44 H 5.966020 7.011578 8.965276 8.253403 6.074690 45 H 4.771265 5.428257 7.243927 6.627379 4.575198 46 H 5.814010 6.860878 8.424757 6.308682 3.967766 47 H 5.432704 7.011867 8.900499 7.515370 5.117014 48 H 6.732085 8.111647 9.907446 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509778 0.000000 45 H 4.539673 7.164235 6.067642 1.773169 0.000000 46 H 3.523852 6.455180 6.092782 4.758805 4.400523 47 H 4.916988 6.925737 6.014433 4.911436 4.844900 48 H 3.563081 5.188444 4.586215 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679581642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135518488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1359 731. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000191 -0.000003014 -0.000001873 2 9 -0.000000567 -0.000001553 -0.000000917 3 9 0.000002064 0.000002638 0.000001334 4 8 0.000000631 0.000000716 0.000000374 5 7 -0.000001992 0.000000622 0.000000786 6 7 -0.000002293 0.000001499 0.000001489 7 7 -0.000002880 0.000002154 0.000001978 8 7 0.000000526 -0.000000878 -0.000000652 9 7 0.000000163 0.000001947 0.000001270 10 6 -0.000002707 0.000002265 0.000001790 11 6 -0.000002306 0.000001221 0.000001053 12 6 -0.000001426 -0.000000276 0.000000078 13 6 0.000000066 -0.000000233 -0.000000073 14 6 0.000000794 -0.000001292 -0.000000992 15 6 0.000002285 -0.000001187 -0.000001199 16 6 0.000000336 -0.000001580 -0.000001108 17 6 -0.000000332 -0.000002554 -0.000001515 18 6 -0.000000055 -0.000001398 -0.000000867 19 6 -0.000000049 0.000001478 0.000000737 20 6 0.000000024 -0.000000681 -0.000000491 21 6 -0.000000661 -0.000001098 -0.000000464 22 6 -0.000000680 -0.000000385 -0.000000136 23 6 0.000000165 0.000000655 0.000000426 24 6 0.000000813 0.000001085 0.000000650 25 6 0.000000790 0.000000420 0.000000137 26 6 0.000000559 0.000000138 0.000000011 27 6 0.000001135 0.000001254 0.000000619 28 6 0.000001536 0.000001581 0.000000652 29 6 0.000001109 0.000000853 0.000000394 30 6 0.000000419 -0.000000203 -0.000000215 31 6 0.000000208 -0.000000548 -0.000000451 32 1 -0.000003035 0.000003035 0.000002498 33 1 -0.000002302 0.000000686 0.000000849 34 1 0.000000498 0.000000514 0.000000112 35 1 0.000000378 -0.000001992 -0.000001318 36 1 -0.000000727 -0.000003138 -0.000001902 37 1 -0.000001302 -0.000001904 -0.000000965 38 1 -0.000001241 -0.000000693 -0.000000234 39 1 0.000001366 0.000001945 0.000000974 40 1 0.000001341 0.000000704 0.000000203 41 1 0.000001465 0.000001839 0.000000923 42 1 0.000001370 0.000001143 0.000000480 43 1 0.000000164 -0.000000814 -0.000000546 44 1 -0.000001803 -0.000001020 -0.000000266 45 1 -0.000001706 -0.000000656 -0.000000094 46 1 0.000002720 -0.000000430 -0.000000752 47 1 0.000002735 -0.000001909 -0.000001710 48 1 0.000002596 -0.000000957 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001346 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 0.000000032 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.05D-11 DEPred=-6.15D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.67382786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.578122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706262 2 9 0 -2.014386 10.796720 2.824219 3 9 0 2.463631 9.476467 0.054189 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083068 11.159942 5.095573 6 7 0 2.108603 10.875455 5.924753 7 7 0 2.701065 12.489796 4.454103 8 7 0 -0.529424 7.361502 6.476581 9 7 0 3.815003 4.264355 11.912642 10 6 0 3.051117 11.699777 5.501930 11 6 0 1.454280 12.114821 4.224516 12 6 0 -0.144479 10.404089 5.144576 13 6 0 -0.084110 9.167655 4.204791 14 6 0 -1.387659 8.321991 4.372564 15 6 0 -1.376610 7.099727 3.447346 16 6 0 -1.519675 7.874211 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016112 4.736565 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089855 6.417345 10.052412 22 6 0 0.857275 5.852915 10.892011 23 6 0 2.034552 5.316112 10.349396 24 6 0 2.251887 5.351132 8.964619 25 6 0 1.295179 5.914869 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203586 9.323562 2.033319 28 6 0 1.350480 9.800570 0.738706 29 6 0 0.394063 10.599758 0.128398 30 6 0 -0.749454 10.926330 0.851612 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024324 11.735881 5.972638 33 1 0 0.793126 12.501559 3.462189 34 1 0 0.850101 7.942043 5.352279 35 1 0 -2.242517 8.956703 4.125367 36 1 0 -2.739550 7.104383 8.979590 37 1 0 -0.985689 6.851894 10.484633 38 1 0 0.697489 5.832477 11.965094 39 1 0 3.163872 4.934767 8.549109 40 1 0 1.454603 5.937130 7.061525 41 1 0 1.972566 8.706200 2.480959 42 1 0 0.543257 10.955752 -0.885253 43 1 0 -1.529950 11.547876 0.425553 44 1 0 -0.974894 11.057112 4.874056 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498334 6.482903 3.651044 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346463 7.412723 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414208 3.858134 5.491411 2.827823 0.000000 6 N 5.917871 5.159317 6.045390 3.047659 1.349146 7 N 7.604108 5.268634 5.338142 4.416489 2.190414 8 N 2.553794 5.229301 7.394496 2.727037 4.351488 9 N 9.344855 12.619549 13.023641 8.918792 10.073977 10 C 7.198371 5.800429 5.913216 3.990470 2.080810 11 C 6.559023 3.966090 5.036996 3.753273 1.344743 12 C 4.052472 3.005790 5.794373 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441652 3.831605 15 C 3.744804 3.803000 5.648882 2.946807 5.025138 16 C 1.735294 4.200163 7.172787 2.922469 4.250480 17 C 1.714943 6.302275 9.520392 4.940308 5.874667 18 C 2.541743 6.310381 8.754561 4.026057 5.293264 19 C 8.184123 11.505263 12.134596 7.885957 9.077225 20 C 3.979970 7.583787 9.424358 4.683586 5.987954 21 C 4.700469 8.667729 10.763038 5.996170 6.959758 22 C 6.075080 9.888221 11.539883 6.874586 7.862201 23 C 6.759611 10.151811 11.112334 6.676528 7.915702 24 C 6.290314 9.249867 9.821354 5.529440 7.076576 25 C 4.973015 7.936100 8.907131 4.400261 6.065401 26 C 5.254804 2.375982 3.627868 2.357661 2.958242 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602490 4.082157 1.346369 4.033694 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045926 30 C 6.926562 2.346919 3.614125 4.796943 4.628597 31 C 5.593915 1.355657 4.073110 3.684525 3.622361 32 H 7.993134 6.874634 6.524473 4.708023 3.122810 33 H 6.729294 3.345983 4.853476 4.245958 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236517 35 H 2.858949 2.265104 6.244396 3.361204 4.105493 36 H 2.451056 7.214417 10.600126 6.001664 6.793052 37 H 4.426902 8.677662 11.295147 6.499878 7.202846 38 H 6.776671 10.749586 12.580445 7.893372 8.701774 39 H 7.115666 9.692844 9.658211 5.725031 7.416836 40 H 4.911202 7.321494 7.915037 3.567321 5.592922 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887259 4.508549 2.599744 5.991394 6.008608 43 H 7.368475 2.559788 4.514127 5.766984 5.365393 44 H 4.108784 2.313046 6.128051 3.364909 2.072402 45 H 3.472708 3.844658 6.735637 2.717751 2.046474 46 H 4.221847 4.646619 5.538233 2.604044 5.144141 47 H 3.518546 4.379328 6.626878 3.933248 5.938435 48 H 4.646060 3.475218 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428494 6.389512 0.000000 9 N 9.081479 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847144 0.000000 11 C 2.203400 1.322040 5.621469 11.238777 2.086609 12 C 2.430481 3.595003 3.343614 9.958943 3.466748 13 C 3.268462 4.342347 2.936243 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704418 6.833289 3.156345 10.327315 6.707201 16 C 4.710353 6.397644 1.304286 8.879957 5.967912 17 C 5.995938 8.001185 2.305011 7.760186 7.316405 18 C 5.206648 7.320442 1.376170 6.856126 6.510837 19 C 8.151990 10.289256 6.471223 1.163349 9.004560 20 C 5.574092 7.803858 2.454857 5.389471 6.796520 21 C 6.461079 8.718083 3.724409 4.831536 7.647005 22 C 7.173938 9.428383 4.867730 3.509040 8.249346 23 C 7.105579 9.309161 5.075066 2.592284 8.079760 24 C 6.307097 8.456184 4.238822 3.509310 7.275595 25 C 5.490972 7.664813 2.858261 4.832212 6.593737 26 C 3.957325 4.230381 4.394375 11.253223 4.541362 27 C 4.286104 4.257661 5.157089 11.402460 4.592498 28 C 5.350254 4.781233 6.512012 12.711428 5.402542 29 C 6.050900 5.254162 7.185997 13.809728 6.094656 30 C 5.823043 5.227661 6.663083 13.695348 6.055412 31 C 4.846148 4.735509 5.331358 12.482891 5.329161 32 H 2.100622 2.150663 6.334490 9.547312 1.081666 33 H 3.230931 2.150410 6.103759 12.181684 3.146732 34 H 3.242909 4.991477 1.871943 8.084207 4.357457 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859854 8.892862 3.349004 7.722093 8.169675 37 H 6.823210 9.041316 4.066001 5.637483 8.038974 38 H 7.994285 10.234706 5.828123 3.490079 9.040867 39 H 6.579713 8.605913 4.881071 3.490957 7.420470 40 H 5.109504 7.161687 2.511446 5.648274 6.179749 41 H 4.072333 4.328927 4.902362 10.586842 4.387601 42 H 6.988057 5.959710 8.262316 14.807607 6.902104 43 H 6.628154 5.917593 7.425747 14.614083 6.839507 44 H 3.262655 3.967571 4.052661 10.891573 4.125047 45 H 2.527287 4.201077 2.745479 9.134496 3.762566 46 H 5.591099 6.853015 2.959149 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028992 6.810041 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732629 4.781311 3.914690 4.691846 18 C 6.619402 4.331685 4.226574 3.661960 4.345279 19 C 10.280576 8.883288 8.850662 8.888980 9.228018 20 C 7.320897 5.299319 5.225562 4.916104 5.463686 21 C 8.295177 6.323288 6.462114 6.129654 6.763748 22 C 9.166426 7.399304 7.522807 7.323883 7.871964 23 C 9.169151 7.597753 7.555084 7.514611 7.902886 24 C 8.297725 6.772568 6.532894 6.569572 6.831097 25 C 7.331467 5.582438 5.284258 5.209782 5.523498 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529378 3.631771 3.688133 28 C 4.185380 4.691570 3.804257 4.784195 4.697692 29 C 4.494181 5.048798 4.347016 5.135728 5.138183 30 C 4.200646 4.366723 3.844402 4.425719 4.666267 31 C 3.552000 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526459 4.801395 5.821320 34 H 4.364511 2.663456 1.921355 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081054 5.685929 5.840134 4.953269 5.697662 37 H 8.534689 6.468534 6.753667 6.299219 7.052492 38 H 9.997856 8.253970 8.482725 8.257848 8.857756 39 H 8.554413 7.242204 6.880395 7.045087 7.164567 40 H 6.797977 5.117175 4.578741 4.582198 4.736000 41 H 3.863587 3.802573 2.722949 3.875164 3.838182 42 H 5.318189 6.093943 5.431337 6.189489 6.109520 43 H 4.864070 5.049452 4.694523 5.099557 5.379664 44 H 2.727918 1.090509 2.193504 2.811184 4.225846 45 H 3.309904 1.091116 2.181705 2.753186 4.188165 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515565 7.875228 11.751144 8.693059 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864785 8.201889 7.933824 12.641659 9.044855 31 C 4.514005 6.830159 6.574580 11.406433 7.713091 32 H 6.758566 7.926621 7.031012 8.800474 7.105343 33 H 5.676882 7.564087 7.156316 11.192959 8.008632 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110274 6.236283 9.646878 6.839745 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826072 44 H 3.359332 5.080114 4.953216 9.799770 6.063430 45 H 2.559073 3.872507 3.486172 8.044688 4.415596 46 H 2.756284 4.797772 4.168815 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626989 9.520595 9.268619 8.057423 6.989165 28 C 10.013286 10.904899 10.627497 9.395514 8.354352 29 C 10.780205 11.772955 11.622261 10.444061 9.319507 30 C 10.267460 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076602 7.823988 32 H 7.864977 8.296971 8.020514 7.270386 6.782684 33 H 9.012678 9.970498 10.030225 9.139657 8.091002 34 H 5.029858 5.920569 5.767983 4.661205 3.470830 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567897 7.305639 6.341105 42 H 11.858773 12.839061 12.658864 11.460854 10.359854 43 H 11.003302 12.152291 12.248398 11.207926 9.956681 44 H 7.009002 8.164330 8.484999 7.726774 6.498037 45 H 5.334349 6.431889 6.740050 6.042482 4.861829 46 H 6.414723 7.393657 7.255677 6.089229 4.861905 47 H 6.811121 7.960442 8.092356 7.110086 5.798267 48 H 7.818085 8.910453 8.888920 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412401 6.187804 6.973142 7.047640 33 H 3.029307 3.508534 3.875996 3.858790 3.417017 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586967 10.019021 9.199553 37 H 8.272368 9.073410 10.446792 11.099631 10.461927 38 H 9.975282 10.539638 11.924930 12.764264 12.310583 39 H 8.075298 8.096898 9.379063 10.520093 10.510205 40 H 5.840324 6.067437 7.410469 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748962 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985353 4.936078 0.000000 35 H 2.822181 7.099968 4.713909 3.478381 0.000000 36 H 7.829334 8.731697 8.488288 5.171523 5.219350 37 H 9.082472 8.325363 9.186818 5.558741 6.815431 38 H 10.966875 9.045858 10.806720 6.942830 8.936764 39 H 9.374320 7.323506 9.420910 4.961549 8.060676 40 H 7.073793 6.435422 7.515618 2.703077 5.604244 41 H 3.371247 5.057717 4.093732 3.176215 4.531419 42 H 3.392061 7.730271 4.620844 6.934219 6.071495 43 H 2.137771 7.852099 3.940476 6.552809 4.572807 44 H 2.797307 5.163312 2.684342 3.641834 2.564980 45 H 4.096396 4.613532 3.793065 2.552805 3.055603 46 H 4.260119 7.310131 6.158551 2.615639 3.063795 47 H 4.433353 8.529830 6.745892 3.862467 2.517341 48 H 3.079645 7.765025 5.621511 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732040 9.991643 7.243298 5.377511 42 H 11.087154 12.184155 13.834853 11.494654 9.442902 43 H 9.714902 11.114565 13.068600 11.478560 9.188263 44 H 5.966028 7.011601 8.965294 8.253394 6.074677 45 H 4.771269 5.428280 7.243945 6.627368 4.575181 46 H 5.814008 6.860875 8.424754 6.308686 3.967772 47 H 5.432699 7.011858 8.900490 7.515376 5.117023 48 H 6.732082 8.111646 9.907445 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523846 6.455174 6.092781 4.758808 4.400522 47 H 4.916983 6.925732 6.014432 4.911439 4.844898 48 H 3.563077 5.188439 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676901214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132838306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000003012 -0.000001876 2 9 -0.000000502 -0.000001603 -0.000000904 3 9 0.000002169 0.000002625 0.000001259 4 8 0.000000597 0.000000785 0.000000389 5 7 -0.000002118 0.000000561 0.000001042 6 7 -0.000002276 0.000001454 0.000001041 7 7 -0.000002510 0.000002153 0.000001958 8 7 0.000000273 -0.000000827 -0.000000779 9 7 0.000000075 0.000001996 0.000001180 10 6 -0.000002762 0.000002400 0.000001987 11 6 -0.000002511 0.000001048 0.000001225 12 6 -0.000001371 -0.000000398 -0.000000018 13 6 0.000000147 -0.000000090 -0.000000206 14 6 0.000000736 -0.000001286 -0.000000923 15 6 0.000002305 -0.000001098 -0.000001087 16 6 0.000000540 -0.000001733 -0.000001033 17 6 -0.000000477 -0.000002535 -0.000001551 18 6 0.000000074 -0.000001352 -0.000000989 19 6 0.000000153 0.000001376 0.000000917 20 6 0.000000054 -0.000000695 -0.000000369 21 6 -0.000000743 -0.000001029 -0.000000539 22 6 -0.000000554 -0.000000435 -0.000000148 23 6 0.000000044 0.000000709 0.000000443 24 6 0.000000776 0.000001082 0.000000603 25 6 0.000000811 0.000000370 0.000000064 26 6 0.000000439 0.000000207 0.000000057 27 6 0.000001159 0.000001272 0.000000609 28 6 0.000001422 0.000001587 0.000000802 29 6 0.000001109 0.000000890 0.000000313 30 6 0.000000459 -0.000000224 -0.000000200 31 6 0.000000245 -0.000000578 -0.000000364 32 1 -0.000002997 0.000003058 0.000002464 33 1 -0.000002354 0.000000749 0.000000788 34 1 0.000000616 0.000000403 0.000000241 35 1 0.000000338 -0.000001988 -0.000001331 36 1 -0.000000679 -0.000003153 -0.000001847 37 1 -0.000001299 -0.000001862 -0.000000977 38 1 -0.000001234 -0.000000665 -0.000000206 39 1 0.000001362 0.000001917 0.000000978 40 1 0.000001304 0.000000706 0.000000210 41 1 0.000001456 0.000001846 0.000000902 42 1 0.000001367 0.000001150 0.000000484 43 1 0.000000152 -0.000000814 -0.000000547 44 1 -0.000001848 -0.000001028 -0.000000354 45 1 -0.000001702 -0.000000590 -0.000000127 46 1 0.000002690 -0.000000429 -0.000000775 47 1 0.000002721 -0.000001950 -0.000001733 48 1 0.000002596 -0.000000968 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001346 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 0.000000042 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= -2.73D-12 DEPred=-4.58D-12 R= 5.96D-01 Trust test= 5.96D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.51390659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-6.376697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014387 10.796714 2.824219 3 9 0 2.463641 9.476482 0.054197 4 8 0 1.049204 8.394195 4.507266 5 7 0 1.083063 11.159938 5.095575 6 7 0 2.108605 10.875446 5.924744 7 7 0 2.701054 12.489802 4.454106 8 7 0 -0.529426 7.361496 6.476577 9 7 0 3.815006 4.264362 11.912642 10 6 0 3.051115 11.699774 5.501923 11 6 0 1.454268 12.114827 4.224524 12 6 0 -0.144481 10.404083 5.144577 13 6 0 -0.084110 9.167651 4.204791 14 6 0 -1.387660 8.321986 4.372561 15 6 0 -1.376610 7.099723 3.447342 16 6 0 -1.519677 7.874205 5.800047 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016113 4.736569 11.211093 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089845 6.417366 10.052413 22 6 0 0.857286 5.852939 10.892012 23 6 0 2.034553 5.316114 10.349396 24 6 0 2.251877 5.351112 8.964617 25 6 0 1.295168 5.914848 8.134205 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323566 2.033323 28 6 0 1.350487 9.800579 0.738712 29 6 0 0.394070 10.599767 0.128403 30 6 0 -0.749450 10.926334 0.851616 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024326 11.735874 5.972624 33 1 0 0.793108 12.501571 3.462205 34 1 0 0.850101 7.942037 5.352278 35 1 0 -2.242518 8.956697 4.125364 36 1 0 -2.739549 7.104384 8.979590 37 1 0 -0.985671 6.851933 10.484634 38 1 0 0.697509 5.832519 11.965097 39 1 0 3.163853 4.934730 8.549105 40 1 0 1.454584 5.937092 7.061520 41 1 0 1.972571 8.706205 2.480963 42 1 0 0.543266 10.955765 -0.885245 43 1 0 -1.529947 11.547879 0.425556 44 1 0 -0.974897 11.057104 4.874057 45 1 0 -0.276504 10.078914 6.177712 46 1 0 -0.498334 6.482899 3.651041 47 1 0 -2.273695 6.494699 3.601342 48 1 0 -1.346461 7.412721 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414205 3.858133 5.491403 2.827825 0.000000 6 N 5.917871 5.159314 6.045368 3.047652 1.349146 7 N 7.604105 5.268630 5.338132 4.416495 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351489 9 N 9.344855 12.619544 13.023636 8.918788 10.073971 10 C 7.198371 5.800425 5.913195 3.990469 2.080810 11 C 6.559018 3.966087 5.036996 3.753282 1.344743 12 C 4.052468 3.005790 5.794369 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900310 2.441653 3.831605 15 C 3.744807 3.802998 5.648889 2.946807 5.025138 16 C 1.735294 4.200162 7.172790 2.922469 4.250481 17 C 1.714943 6.302271 9.520394 4.940306 5.874662 18 C 2.541743 6.310377 8.754561 4.026055 5.293260 19 C 8.184123 11.505258 12.134593 7.885953 9.077220 20 C 3.979970 7.583783 9.424358 4.683583 5.987950 21 C 4.700469 8.667718 10.763029 5.996160 6.959737 22 C 6.075080 9.888211 11.539874 6.874576 7.862182 23 C 6.759610 10.151807 11.112331 6.676524 7.915696 24 C 6.290313 9.249869 9.821360 5.529444 7.076587 25 C 4.973014 7.936104 8.907138 4.400267 6.065414 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647255 3.572699 28 C 7.602492 4.082157 1.346370 4.033694 4.571830 29 C 7.848440 3.620342 2.355929 4.946533 5.045919 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684524 3.622358 32 H 7.993135 6.874630 6.524444 4.708019 3.122810 33 H 6.729287 3.345982 4.853490 4.245972 2.133530 34 H 4.077172 4.769231 5.746973 0.978843 3.236519 35 H 2.858949 2.265102 6.244399 3.361204 4.105493 36 H 2.451057 7.214414 10.600127 6.001662 6.793045 37 H 4.426903 8.677645 11.295133 6.499862 7.202814 38 H 6.776671 10.749571 12.580431 7.893359 8.701747 39 H 7.115665 9.692851 9.658223 5.725041 7.416857 40 H 4.911200 7.321504 7.915053 3.567338 5.592951 41 H 6.561678 4.514852 2.593004 2.248524 3.694351 42 H 8.887260 4.508549 2.599745 5.991394 6.008600 43 H 7.368474 2.559787 4.514127 5.766984 5.365388 44 H 4.108779 2.313045 6.128047 3.364909 2.072401 45 H 3.472704 3.844658 6.735634 2.717752 2.046475 46 H 4.221849 4.646618 5.538242 2.604044 5.144141 47 H 3.518551 4.379326 6.626886 3.933248 5.938435 48 H 4.646062 3.475216 4.927560 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389516 0.000000 9 N 9.081473 11.159235 7.616897 0.000000 10 C 1.321597 1.358164 5.708842 9.847141 0.000000 11 C 2.203400 1.322040 5.621471 11.238774 2.086609 12 C 2.430482 3.595003 3.343612 9.958936 3.466748 13 C 3.268456 4.342348 2.936242 9.932589 4.233656 14 C 4.599272 5.839086 2.466980 10.019225 5.691014 15 C 5.704413 6.833291 3.156344 10.327315 6.707199 16 C 4.710353 6.397646 1.304286 8.879956 5.967914 17 C 5.995937 8.001181 2.305011 7.760186 7.316404 18 C 5.206647 7.320441 1.376170 6.856125 6.510837 19 C 8.151985 10.289254 6.471223 1.163349 9.004558 20 C 5.574090 7.803858 2.454857 5.389471 6.796520 21 C 6.461060 8.718064 3.724407 4.831536 7.646987 22 C 7.173920 9.428365 4.867728 3.509041 8.249329 23 C 7.105575 9.309160 5.075066 2.592284 8.079758 24 C 6.307108 8.456203 4.238824 3.509309 7.275612 25 C 5.490986 7.664833 2.858263 4.832211 6.593757 26 C 3.957314 4.230378 4.394374 11.253218 4.541353 27 C 4.286087 4.257656 5.157090 11.402455 4.592483 28 C 5.350235 4.781224 6.512012 12.711423 5.402523 29 C 6.050884 5.254151 7.185998 13.809723 6.094639 30 C 5.823032 5.227652 6.663083 13.695343 6.055399 31 C 4.846139 4.735504 5.331357 12.482886 5.329152 32 H 2.100622 2.150663 6.334493 9.547310 1.081666 33 H 3.230931 2.150410 6.103762 12.181682 3.146733 34 H 3.242905 4.991483 1.871943 8.084202 4.357458 35 H 5.084451 6.085212 3.317764 10.924894 6.118982 36 H 6.859853 8.892857 3.349004 7.722092 8.169673 37 H 6.823180 9.041282 4.065997 5.637484 8.038943 38 H 7.994258 10.234677 5.828121 3.490079 9.040838 39 H 6.579735 8.605946 4.881073 3.490956 7.420501 40 H 5.109534 7.161725 2.511450 5.648274 6.179786 41 H 4.072314 4.328924 4.902363 10.586837 4.387586 42 H 6.988040 5.959697 8.262317 14.807602 6.902085 43 H 6.628144 5.917584 7.425746 14.614078 6.839496 44 H 3.262657 3.967569 4.052658 10.891566 4.125048 45 H 2.527291 4.201078 2.745478 9.134489 3.762569 46 H 5.591093 6.853019 2.959148 9.580233 6.575723 47 H 6.617680 7.836874 3.472865 10.541555 7.684960 48 H 6.028985 6.810042 4.157531 11.270975 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162683 4.732624 4.781309 3.914690 4.691849 18 C 6.619399 4.331680 4.226572 3.661959 4.345280 19 C 10.280573 8.883281 8.850658 8.888979 9.228019 20 C 7.320894 5.299314 5.225559 4.916103 5.463687 21 C 8.295157 6.323270 6.462103 6.129650 6.763751 22 C 9.166407 7.399288 7.522797 7.323880 7.871967 23 C 9.169148 7.597746 7.555080 7.514610 7.902887 24 C 8.297740 6.772573 6.532897 6.569573 6.831096 25 C 7.331484 5.582446 5.284263 5.209784 5.523496 26 C 3.187098 2.502822 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688138 28 C 4.185380 4.691567 3.804257 4.784198 4.697698 29 C 4.494178 5.048795 4.347016 5.135731 5.138188 30 C 4.200643 4.366721 3.844401 4.425720 4.666270 31 C 3.551999 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157543 6.595789 7.552553 33 H 1.080664 2.847614 3.526467 4.801399 5.821328 34 H 4.364518 2.663457 1.921355 2.472202 3.049019 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081045 5.685923 5.840131 4.953269 5.697666 37 H 8.534654 6.468506 6.753650 6.299213 7.052496 38 H 9.997827 8.253947 8.482711 8.257844 8.857760 39 H 8.554441 7.242217 6.880403 7.045090 7.164564 40 H 6.798011 5.117196 4.578755 4.582201 4.735995 41 H 3.863593 3.802570 2.722949 3.875167 3.838188 42 H 5.318185 6.093940 5.431337 6.189491 6.109526 43 H 4.864065 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772880 4.711519 3.507577 2.172282 1.092946 48 H 5.768983 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032166 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715610 10.202073 6.705108 27 C 4.868783 7.214311 6.515925 10.419081 7.308473 28 C 6.129101 8.515566 7.875227 11.751140 8.693058 29 C 6.577132 8.977056 8.523975 12.809302 9.494951 30 C 5.864786 8.201888 7.933822 12.641654 9.044852 31 C 4.514004 6.830157 6.574577 11.406428 7.713088 32 H 6.758568 7.926622 7.031014 8.800473 7.105344 33 H 5.676883 7.564078 7.156313 11.192956 8.008629 34 H 2.412663 4.131634 3.108424 7.020851 3.706475 35 H 2.121050 4.272443 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824474 2.746889 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110274 6.236283 9.646874 6.839744 42 H 7.644925 10.048575 9.603940 13.824427 10.567568 43 H 6.510080 8.765699 8.639045 13.542098 9.826069 44 H 3.359330 5.080107 4.953210 9.799763 6.063424 45 H 2.559073 3.872501 3.486167 8.044681 4.415590 46 H 2.756284 4.797774 4.168816 8.517946 5.050223 47 H 2.702939 4.532681 4.420995 9.432995 5.596843 48 H 3.435156 5.726847 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967982 8.999654 8.949205 7.849429 6.649567 27 C 8.626979 9.520586 9.268616 8.057427 6.989171 28 C 10.013277 10.904890 10.627494 9.395519 8.354358 29 C 10.780196 11.772945 11.622257 10.444065 9.319513 30 C 10.267450 11.363560 11.376865 10.291348 9.073674 31 C 8.911882 10.034641 10.110761 9.076605 7.823993 32 H 7.864960 8.296954 8.020514 7.270405 6.782705 33 H 9.012657 9.970480 10.030223 9.139672 8.091018 34 H 5.029849 5.920560 5.767979 4.661208 3.470836 35 H 6.797949 8.064095 8.383660 7.524506 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567894 7.305644 6.341112 42 H 11.858763 12.839051 12.658861 11.460858 10.359860 43 H 11.003291 12.152281 12.248393 11.207929 9.956686 44 H 7.008984 8.164314 8.484992 7.726778 6.498044 45 H 5.334330 6.431871 6.740044 6.042488 4.861838 46 H 6.414727 7.393661 7.255678 6.089227 4.861903 47 H 6.811130 7.960450 8.092360 7.110084 5.798263 48 H 7.818087 8.910455 8.888920 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507427 5.412381 6.187780 6.973121 7.047625 33 H 3.029318 3.508549 3.876009 3.858798 3.417021 34 H 3.192591 3.612346 4.998956 5.878807 5.632100 35 H 2.761857 4.048073 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272352 9.073394 10.446777 11.099615 10.461910 38 H 9.975268 10.539624 11.924916 12.764249 12.310569 39 H 8.075307 8.096909 9.379074 10.520103 10.510214 40 H 5.840338 6.067452 7.410484 8.422194 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907886 4.960288 4.030875 45 H 3.453172 4.465108 5.683951 6.108609 5.413788 46 H 3.330039 3.685505 4.786105 5.491263 5.257751 47 H 4.009215 4.748967 5.679630 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985352 4.936089 0.000000 35 H 2.822181 7.099967 4.713909 3.478382 0.000000 36 H 7.829332 8.731698 8.488277 5.171522 5.219350 37 H 9.082455 8.325333 9.186782 5.558728 6.815424 38 H 10.966861 9.045831 10.806691 6.942818 8.936759 39 H 9.374329 7.323539 9.420938 4.961557 8.060679 40 H 7.073805 6.435460 7.515651 2.703093 5.604248 41 H 3.371247 5.057697 4.093748 3.176216 4.531421 42 H 3.392062 7.730247 4.620851 6.934220 6.071497 43 H 2.137771 7.852085 3.940476 6.552810 4.572807 44 H 2.797305 5.163314 2.684335 3.641834 2.564978 45 H 4.096395 4.613536 3.793062 2.552807 3.055604 46 H 4.260120 7.310126 6.158563 2.615639 3.063795 47 H 4.433353 8.529827 6.745899 3.862469 2.517341 48 H 3.079646 7.765018 5.621521 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732025 9.991630 7.243309 5.377528 42 H 11.087155 12.184139 13.834838 11.494664 9.442916 43 H 9.714900 11.114548 13.068585 11.478569 9.188274 44 H 5.966021 7.011573 8.965272 8.253405 6.074694 45 H 4.771262 5.428250 7.243921 6.627382 4.575202 46 H 5.814012 6.860880 8.424759 6.308682 3.967765 47 H 5.432706 7.011870 8.900502 7.515370 5.117013 48 H 6.732086 8.111648 9.907447 8.018070 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509778 0.000000 45 H 4.539673 7.164235 6.067642 1.773169 0.000000 46 H 3.523853 6.455180 6.092783 4.758806 4.400523 47 H 4.916989 6.925738 6.014433 4.911437 4.844899 48 H 3.563082 5.188445 4.586216 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8681193937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8137130785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000021 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3037 2503. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3027 2457. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000003020 -0.000001865 2 9 -0.000000531 -0.000001567 -0.000000913 3 9 0.000002045 0.000002637 0.000001347 4 8 0.000000684 0.000000708 0.000000342 5 7 -0.000001951 0.000000878 0.000000547 6 7 -0.000002193 0.000001370 0.000001680 7 7 -0.000003192 0.000002115 0.000001875 8 7 0.000000672 -0.000000990 -0.000000451 9 7 0.000000199 0.000001925 0.000001301 10 6 -0.000002657 0.000002247 0.000001843 11 6 -0.000002236 0.000001254 0.000000985 12 6 -0.000001476 -0.000000301 0.000000069 13 6 0.000000105 -0.000000273 -0.000000030 14 6 0.000000810 -0.000001298 -0.000001037 15 6 0.000002278 -0.000001193 -0.000001209 16 6 0.000000130 -0.000001479 -0.000001192 17 6 -0.000000190 -0.000002563 -0.000001598 18 6 -0.000000089 -0.000001442 -0.000000698 19 6 0.000000038 0.000001425 0.000000810 20 6 -0.000000001 -0.000000653 -0.000000524 21 6 -0.000000647 -0.000001089 -0.000000591 22 6 -0.000000832 -0.000000316 -0.000000103 23 6 0.000000146 0.000000663 0.000000426 24 6 0.000000824 0.000001103 0.000000484 25 6 0.000000686 0.000000464 0.000000183 26 6 0.000000574 0.000000145 0.000000003 27 6 0.000001224 0.000001243 0.000000539 28 6 0.000001492 0.000001595 0.000000674 29 6 0.000001156 0.000000821 0.000000399 30 6 0.000000449 -0.000000201 -0.000000254 31 6 0.000000067 -0.000000482 -0.000000419 32 1 -0.000003018 0.000003035 0.000002518 33 1 -0.000002215 0.000000623 0.000000951 34 1 0.000000463 0.000000510 0.000000138 35 1 0.000000366 -0.000001964 -0.000001325 36 1 -0.000000711 -0.000003134 -0.000001939 37 1 -0.000001291 -0.000001928 -0.000000962 38 1 -0.000001238 -0.000000713 -0.000000221 39 1 0.000001396 0.000001944 0.000000977 40 1 0.000001362 0.000000706 0.000000209 41 1 0.000001451 0.000001845 0.000000923 42 1 0.000001363 0.000001139 0.000000492 43 1 0.000000159 -0.000000813 -0.000000540 44 1 -0.000001828 -0.000001013 -0.000000286 45 1 -0.000001720 -0.000000683 -0.000000036 46 1 0.000002740 -0.000000435 -0.000000742 47 1 0.000002730 -0.000001902 -0.000001701 48 1 0.000002597 -0.000000944 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003192 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000057 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.77D-11 DEPred=-6.38D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.64138602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.188980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706262 2 9 0 -2.014386 10.796722 2.824220 3 9 0 2.463627 9.476462 0.054186 4 8 0 1.049206 8.394201 4.507267 5 7 0 1.083069 11.159943 5.095573 6 7 0 2.108602 10.875459 5.924757 7 7 0 2.701069 12.489794 4.454102 8 7 0 -0.529423 7.361505 6.476582 9 7 0 3.815002 4.264353 11.912643 10 6 0 3.051118 11.699778 5.501933 11 6 0 1.454285 12.114818 4.224513 12 6 0 -0.144478 10.404091 5.144575 13 6 0 -0.084110 9.167657 4.204791 14 6 0 -1.387659 8.321993 4.372564 15 6 0 -1.376610 7.099728 3.447348 16 6 0 -1.519674 7.874213 5.800051 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035731 7.764612 19 6 0 3.016111 4.736563 11.211094 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089859 6.417336 10.052412 22 6 0 0.857271 5.852906 10.892010 23 6 0 2.034552 5.316111 10.349397 24 6 0 2.251891 5.351139 8.964621 25 6 0 1.295183 5.914877 8.134210 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203584 9.323560 2.033318 28 6 0 1.350477 9.800567 0.738703 29 6 0 0.394060 10.599755 0.128395 30 6 0 -0.749456 10.926329 0.851611 31 6 0 -0.894098 10.448236 2.145014 32 1 0 4.024324 11.735883 5.972643 33 1 0 0.793133 12.501554 3.462182 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242516 8.956705 4.125368 36 1 0 -2.739551 7.104383 8.979590 37 1 0 -0.985696 6.851879 10.484632 38 1 0 0.697482 5.832461 11.965093 39 1 0 3.163878 4.934780 8.549111 40 1 0 1.454611 5.937144 7.061527 41 1 0 1.972564 8.706198 2.480957 42 1 0 0.543253 10.955748 -0.885255 43 1 0 -1.529952 11.547876 0.425552 44 1 0 -0.974893 11.057114 4.874055 45 1 0 -0.276501 10.078923 6.177711 46 1 0 -0.498334 6.482905 3.651045 47 1 0 -2.273695 6.494705 3.601351 48 1 0 -1.346464 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414209 3.858134 5.491414 2.827822 0.000000 6 N 5.917870 5.159318 6.045398 3.047661 1.349146 7 N 7.604109 5.268635 5.338147 4.416487 2.190414 8 N 2.553794 5.229301 7.394496 2.727037 4.351488 9 N 9.344855 12.619550 13.023644 8.918793 10.073979 10 C 7.198371 5.800430 5.913225 3.990470 2.080810 11 C 6.559025 3.966090 5.036996 3.753269 1.344743 12 C 4.052473 3.005789 5.794374 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441652 3.831605 15 C 3.744803 3.803000 5.648879 2.946807 5.025138 16 C 1.735294 4.200163 7.172786 2.922469 4.250480 17 C 1.714943 6.302275 9.520392 4.940309 5.874669 18 C 2.541743 6.310381 8.754561 4.026057 5.293265 19 C 8.184123 11.505264 12.134599 7.885958 9.077227 20 C 3.979970 7.583788 9.424359 4.683587 5.987955 21 C 4.700469 8.667733 10.763042 5.996174 6.959765 22 C 6.075079 9.888224 11.539887 6.874589 7.862208 23 C 6.759611 10.151812 11.112336 6.676529 7.915703 24 C 6.290315 9.249866 9.821353 5.529438 7.076572 25 C 4.973016 7.936098 8.907129 4.400258 6.065395 26 C 5.254804 2.375982 3.627867 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647256 3.572706 28 C 7.602490 4.082157 1.346369 4.033695 4.571840 29 C 7.848438 3.620342 2.355929 4.946534 5.045928 30 C 6.926561 2.346919 3.614125 4.796944 4.628599 31 C 5.593915 1.355657 4.073110 3.684525 3.622363 32 H 7.993133 6.874635 6.524485 4.708024 3.122810 33 H 6.729297 3.345984 4.853470 4.245953 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236516 35 H 2.858949 2.265104 6.244394 3.361204 4.105493 36 H 2.451055 7.214417 10.600125 6.001665 6.793053 37 H 4.426902 8.677668 11.295153 6.499884 7.202858 38 H 6.776670 10.749590 12.580451 7.893377 8.701784 39 H 7.115666 9.692841 9.658208 5.725027 7.416828 40 H 4.911203 7.321490 7.915032 3.567314 5.592910 41 H 6.561676 4.514852 2.593004 2.248525 3.694358 42 H 8.887258 4.508549 2.599744 5.991394 6.008611 43 H 7.368475 2.559788 4.514127 5.766984 5.365395 44 H 4.108786 2.313045 6.128052 3.364909 2.072402 45 H 3.472708 3.844656 6.735638 2.717751 2.046474 46 H 4.221846 4.646620 5.538231 2.604045 5.144140 47 H 3.518544 4.379329 6.626875 3.933248 5.938435 48 H 4.646059 3.475219 4.927549 3.337847 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428494 6.389511 0.000000 9 N 9.081481 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708838 9.847145 0.000000 11 C 2.203400 1.322040 5.621468 11.238778 2.086609 12 C 2.430481 3.595003 3.343614 9.958946 3.466748 13 C 3.268464 4.342346 2.936243 9.932595 4.233659 14 C 4.599275 5.839084 2.466981 10.019227 5.691015 15 C 5.704420 6.833288 3.156345 10.327314 6.707202 16 C 4.710352 6.397643 1.304286 8.879957 5.967911 17 C 5.995938 8.001186 2.305011 7.760187 7.316405 18 C 5.206648 7.320442 1.376170 6.856126 6.510837 19 C 8.151992 10.289255 6.471223 1.163349 9.004560 20 C 5.574093 7.803858 2.454857 5.389471 6.796520 21 C 6.461085 8.718090 3.724410 4.831536 7.647012 22 C 7.173944 9.428390 4.867730 3.509040 8.249352 23 C 7.105580 9.309161 5.075066 2.592284 8.079760 24 C 6.307092 8.456177 4.238822 3.509310 7.275588 25 C 5.490966 7.664805 2.858260 4.832212 6.593730 26 C 3.957329 4.230382 4.394375 11.253225 4.541365 27 C 4.286111 4.257663 5.157089 11.402462 4.592503 28 C 5.350261 4.781237 6.512012 12.711430 5.402549 29 C 6.050907 5.254167 7.185997 13.809730 6.094663 30 C 5.823048 5.227665 6.663083 13.695350 6.055417 31 C 4.846151 4.735511 5.331358 12.482892 5.329164 32 H 2.100622 2.150663 6.334489 9.547312 1.081666 33 H 3.230931 2.150410 6.103758 12.181685 3.146732 34 H 3.242910 4.991474 1.871943 8.084209 4.357456 35 H 5.084452 6.085213 3.317764 10.924896 6.118983 36 H 6.859854 8.892864 3.349004 7.722094 8.169676 37 H 6.823221 9.041328 4.066002 5.637483 8.038986 38 H 7.994295 10.234717 5.828124 3.490079 9.040877 39 H 6.579704 8.605900 4.881069 3.490957 7.420458 40 H 5.109492 7.161672 2.511444 5.648274 6.179735 41 H 4.072340 4.328928 4.902363 10.586844 4.387607 42 H 6.988063 5.959715 8.262316 14.807610 6.902112 43 H 6.628157 5.917598 7.425747 14.614085 6.839512 44 H 3.262654 3.967572 4.052662 10.891575 4.125047 45 H 2.527285 4.201077 2.745479 9.134499 3.762565 46 H 5.591101 6.853013 2.959149 9.580231 6.575725 47 H 6.617684 7.836871 3.472864 10.541550 7.684962 48 H 6.028995 6.810041 4.157532 11.270975 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162691 4.732631 4.781312 3.914690 4.691845 18 C 6.619403 4.331687 4.226575 3.661960 4.345279 19 C 10.280577 8.883290 8.850664 8.888981 9.228018 20 C 7.320897 5.299322 5.225563 4.916104 5.463685 21 C 8.295184 6.323295 6.462118 6.129655 6.763746 22 C 9.166433 7.399311 7.522810 7.323884 7.871963 23 C 9.169151 7.597755 7.555086 7.514611 7.902886 24 C 8.297720 6.772566 6.532893 6.569572 6.831097 25 C 7.331461 5.582435 5.284256 5.209781 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697690 29 C 4.494182 5.048799 4.347016 5.135727 5.138181 30 C 4.200648 4.366723 3.844402 4.425718 4.666266 31 C 3.552001 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595791 7.552559 33 H 1.080664 2.847615 3.526456 4.801394 5.821317 34 H 4.364508 2.663456 1.921354 2.472199 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081056 5.685931 5.840135 4.953269 5.697660 37 H 8.534702 6.468545 6.753673 6.299221 7.052490 38 H 9.997867 8.253979 8.482730 8.257849 8.857755 39 H 8.554402 7.242199 6.880391 7.045086 7.164567 40 H 6.797964 5.117168 4.578735 4.582196 4.736001 41 H 3.863586 3.802574 2.722950 3.875163 3.838180 42 H 5.318191 6.093944 5.431337 6.189488 6.109518 43 H 4.864072 5.049452 4.694523 5.099556 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715613 10.202078 6.705111 27 C 4.868781 7.214311 6.515927 10.419087 7.308476 28 C 6.129099 8.515565 7.875228 11.751146 8.693060 29 C 6.577130 8.977056 8.523976 12.809308 9.494953 30 C 5.864785 8.201889 7.933824 12.641660 9.044855 31 C 4.514004 6.830159 6.574580 11.406435 7.713092 32 H 6.758565 7.926620 7.031011 8.800474 7.105342 33 H 5.676882 7.564090 7.156318 11.192960 8.008633 34 H 2.412662 4.131635 3.108427 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409763 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236284 9.646880 6.839747 42 H 7.644923 10.048575 9.603941 13.824433 10.567570 43 H 6.510080 8.765701 8.639048 13.542104 9.826073 44 H 3.359332 5.080116 4.953218 9.799773 6.063432 45 H 2.559072 3.872509 3.486173 8.044691 4.415598 46 H 2.756284 4.797770 4.168814 8.517944 5.050221 47 H 2.702938 4.532673 4.420990 9.432990 5.596838 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949211 7.849424 6.649560 27 C 8.626993 9.520599 9.268621 8.057421 6.989163 28 C 10.013290 10.904903 10.627499 9.395513 8.354350 29 C 10.780209 11.772958 11.622262 10.444060 9.319505 30 C 10.267464 11.363574 11.376870 10.291343 9.073667 31 C 8.911896 10.034655 10.110766 9.076600 7.823987 32 H 7.864983 8.296976 8.020514 7.270378 6.782676 33 H 9.012686 9.970505 10.030226 9.139652 8.090996 34 H 5.029862 5.920572 5.767984 4.661204 3.470828 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951591 8.567898 7.305638 6.341103 42 H 11.858776 12.839065 12.658866 11.460852 10.359852 43 H 11.003305 12.152295 12.248399 11.207924 9.956680 44 H 7.009009 8.164337 8.485001 7.726772 6.498035 45 H 5.334356 6.431895 6.740053 6.042480 4.861826 46 H 6.414721 7.393655 7.255676 6.089229 4.861906 47 H 6.811117 7.960438 8.092355 7.110087 5.798268 48 H 7.818085 8.910452 8.888919 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412408 6.187813 6.973151 7.047646 33 H 3.029302 3.508528 3.875991 3.858786 3.417015 34 H 3.192590 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271817 8.289979 9.586967 10.019021 9.199553 37 H 8.272374 9.073416 10.446798 11.099637 10.461933 38 H 9.975287 10.539643 11.924936 12.764269 12.310589 39 H 8.075294 8.096895 9.379060 10.520089 10.510201 40 H 5.840319 6.067431 7.410464 8.422175 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977532 4.907891 4.960292 4.030878 45 H 3.453172 4.465111 5.683955 6.108612 5.413790 46 H 3.330037 3.685497 4.786096 5.491256 5.257748 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665093 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363934 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985353 4.936074 0.000000 35 H 2.822180 7.099968 4.713909 3.478380 0.000000 36 H 7.829334 8.731696 8.488292 5.171524 5.219349 37 H 9.082478 8.325373 9.186831 5.558746 6.815433 38 H 10.966880 9.045868 10.806731 6.942834 8.936766 39 H 9.374317 7.323493 9.420899 4.961546 8.060675 40 H 7.073789 6.435408 7.515605 2.703071 5.604242 41 H 3.371247 5.057725 4.093725 3.176216 4.531418 42 H 3.392061 7.730281 4.620841 6.934219 6.071494 43 H 2.137771 7.852105 3.940476 6.552809 4.572806 44 H 2.797307 5.163312 2.684345 3.641834 2.564980 45 H 4.096396 4.613531 3.793066 2.552805 3.055602 46 H 4.260119 7.310132 6.158546 2.615639 3.063795 47 H 4.433352 8.529831 6.745890 3.862467 2.517341 48 H 3.079645 7.765028 5.621508 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732046 9.991649 7.243294 5.377505 42 H 11.087154 12.184161 13.834859 11.494650 9.442897 43 H 9.714902 11.114571 13.068605 11.478557 9.188258 44 H 5.966030 7.011612 8.965303 8.253389 6.074670 45 H 4.771271 5.428291 7.243954 6.627364 4.575174 46 H 5.814007 6.860873 8.424752 6.308687 3.967774 47 H 5.432696 7.011853 8.900486 7.515378 5.117026 48 H 6.732081 8.111645 9.907444 8.018072 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956904 4.509780 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523844 6.455173 6.092780 4.758808 4.400522 47 H 4.916981 6.925730 6.014431 4.911440 4.844897 48 H 3.563075 5.188437 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675523951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131461117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000029 -0.000003 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000003000 -0.000001962 2 9 -0.000000386 -0.000001641 -0.000000989 3 9 0.000002215 0.000002619 0.000001218 4 8 0.000000575 0.000000830 0.000000347 5 7 -0.000002047 0.000000730 0.000000867 6 7 -0.000002244 0.000001440 0.000001009 7 7 -0.000002634 0.000002256 0.000001647 8 7 0.000000151 -0.000000775 -0.000000827 9 7 0.000000080 0.000001992 0.000001183 10 6 -0.000002771 0.000002218 0.000002293 11 6 -0.000002590 0.000000980 0.000001391 12 6 -0.000001388 -0.000000461 -0.000000023 13 6 0.000000177 -0.000000028 -0.000000237 14 6 0.000000670 -0.000001306 -0.000000825 15 6 0.000002311 -0.000001088 -0.000001059 16 6 0.000000541 -0.000001773 -0.000001036 17 6 -0.000000536 -0.000002526 -0.000001562 18 6 0.000000213 -0.000001376 -0.000001032 19 6 0.000000089 0.000001419 0.000000856 20 6 0.000000044 -0.000000687 -0.000000383 21 6 -0.000000712 -0.000001054 -0.000000512 22 6 -0.000000421 -0.000000498 -0.000000163 23 6 -0.000000022 0.000000741 0.000000455 24 6 0.000000746 0.000001087 0.000000652 25 6 0.000000880 0.000000326 0.000000100 26 6 0.000000457 0.000000232 0.000000011 27 6 0.000001135 0.000001275 0.000000645 28 6 0.000001408 0.000001557 0.000000887 29 6 0.000001112 0.000000909 0.000000258 30 6 0.000000456 -0.000000234 -0.000000173 31 6 0.000000130 -0.000000562 -0.000000211 32 1 -0.000002930 0.000003089 0.000002462 33 1 -0.000002299 0.000000733 0.000000834 34 1 0.000000651 0.000000374 0.000000274 35 1 0.000000351 -0.000002005 -0.000001331 36 1 -0.000000698 -0.000003169 -0.000001766 37 1 -0.000001330 -0.000001837 -0.000000970 38 1 -0.000001233 -0.000000660 -0.000000236 39 1 0.000001338 0.000001927 0.000000992 40 1 0.000001294 0.000000713 0.000000205 41 1 0.000001449 0.000001850 0.000000900 42 1 0.000001368 0.000001156 0.000000472 43 1 0.000000145 -0.000000808 -0.000000556 44 1 -0.000001835 -0.000001039 -0.000000368 45 1 -0.000001690 -0.000000564 -0.000000138 46 1 0.000002677 -0.000000427 -0.000000785 47 1 0.000002723 -0.000001961 -0.000001743 48 1 0.000002596 -0.000000973 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000056 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= -1.82D-11 DEPred=-1.19D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.14328325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -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 0.000017 0.000004 NO Predicted change in Energy=-1.029003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706260 2 9 0 -2.014386 10.796715 2.824219 3 9 0 2.463641 9.476480 0.054197 4 8 0 1.049205 8.394195 4.507267 5 7 0 1.083064 11.159940 5.095573 6 7 0 2.108607 10.875449 5.924741 7 7 0 2.701053 12.489804 4.454100 8 7 0 -0.529425 7.361497 6.476578 9 7 0 3.815004 4.264359 11.912643 10 6 0 3.051116 11.699777 5.501918 11 6 0 1.454267 12.114828 4.224521 12 6 0 -0.144480 10.404084 5.144577 13 6 0 -0.084110 9.167651 4.204791 14 6 0 -1.387660 8.321986 4.372562 15 6 0 -1.376610 7.099724 3.447344 16 6 0 -1.519677 7.874206 5.800048 17 6 0 -2.201419 7.296699 8.061922 18 6 0 -0.888164 7.035727 7.764610 19 6 0 3.016112 4.736567 11.211094 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089847 6.417362 10.052413 22 6 0 0.857284 5.852934 10.892012 23 6 0 2.034552 5.316112 10.349396 24 6 0 2.251877 5.351113 8.964618 25 6 0 1.295169 5.914850 8.134207 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323566 2.033323 28 6 0 1.350487 9.800578 0.738712 29 6 0 0.394070 10.599766 0.128403 30 6 0 -0.749449 10.926333 0.851616 31 6 0 -0.894095 10.448235 2.145017 32 1 0 4.024327 11.735879 5.972617 33 1 0 0.793105 12.501572 3.462203 34 1 0 0.850101 7.942038 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739549 7.104383 8.979591 37 1 0 -0.985674 6.851926 10.484634 38 1 0 0.697505 5.832511 11.965097 39 1 0 3.163855 4.934734 8.549107 40 1 0 1.454587 5.937097 7.061521 41 1 0 1.972571 8.706204 2.480963 42 1 0 0.543266 10.955763 -0.885246 43 1 0 -1.529946 11.547879 0.425556 44 1 0 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6.302272 9.520394 4.940307 5.874665 18 C 2.541743 6.310378 8.754561 4.026055 5.293263 19 C 8.184122 11.505259 12.134593 7.885954 9.077224 20 C 3.979970 7.583784 9.424358 4.683584 5.987954 21 C 4.700469 8.667720 10.763031 5.996162 6.959744 22 C 6.075080 9.888213 11.539875 6.874578 7.862188 23 C 6.759610 10.151808 11.112332 6.676525 7.915701 24 C 6.290314 9.249869 9.821359 5.529444 7.076588 25 C 4.973015 7.936103 8.907137 4.400266 6.065415 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572698 28 C 7.602492 4.082157 1.346370 4.033694 4.571829 29 C 7.848440 3.620342 2.355929 4.946533 5.045917 30 C 6.926561 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684524 3.622356 32 H 7.993139 6.874627 6.524441 4.708020 3.122810 33 H 6.729286 3.345978 4.853491 4.245973 2.133529 34 H 4.077172 4.769231 5.746973 0.978844 3.236521 35 H 2.858949 2.265102 6.244399 3.361204 4.105493 36 H 2.451057 7.214415 10.600127 6.001663 6.793049 37 H 4.426903 8.677647 11.295135 6.499865 7.202822 38 H 6.776671 10.749574 12.580433 7.893362 8.701754 39 H 7.115665 9.692850 9.658222 5.725040 7.416858 40 H 4.911200 7.321502 7.915050 3.567336 5.592949 41 H 6.561678 4.514852 2.593004 2.248524 3.694351 42 H 8.887260 4.508549 2.599745 5.991393 6.008599 43 H 7.368474 2.559787 4.514127 5.766984 5.365386 44 H 4.108778 2.313046 6.128048 3.364909 2.072401 45 H 3.472707 3.844659 6.735633 2.717751 2.046475 46 H 4.221849 4.646618 5.538241 2.604044 5.144142 47 H 3.518550 4.379326 6.626886 3.933248 5.938435 48 H 4.646062 3.475216 4.927560 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389518 0.000000 9 N 9.081479 11.159243 7.616897 0.000000 10 C 1.321597 1.358164 5.708845 9.847150 0.000000 11 C 2.203400 1.322040 5.621473 11.238779 2.086609 12 C 2.430482 3.595002 3.343613 9.958938 3.466748 13 C 3.268456 4.342348 2.936242 9.932590 4.233656 14 C 4.599273 5.839086 2.466980 10.019225 5.691014 15 C 5.704414 6.833290 3.156344 10.327315 6.707199 16 C 4.710356 6.397647 1.304286 8.879956 5.967916 17 C 5.995942 8.001185 2.305011 7.760186 7.316409 18 C 5.206652 7.320445 1.376170 6.856125 6.510842 19 C 8.151991 10.289262 6.471223 1.163349 9.004566 20 C 5.574096 7.803863 2.454857 5.389471 6.796526 21 C 6.461069 8.718072 3.724408 4.831536 7.646997 22 C 7.173929 9.428375 4.867728 3.509040 8.249339 23 C 7.105581 9.309167 5.075066 2.592284 8.079766 24 C 6.307112 8.456207 4.238824 3.509309 7.275617 25 C 5.490989 7.664836 2.858262 4.832211 6.593760 26 C 3.957313 4.230376 4.394374 11.253219 4.541352 27 C 4.286085 4.257654 5.157090 11.402456 4.592481 28 C 5.350233 4.781221 6.512012 12.711424 5.402521 29 C 6.050882 5.254148 7.185998 13.809724 6.094635 30 C 5.823030 5.227647 6.663083 13.695344 6.055396 31 C 4.846138 4.735500 5.331357 12.482887 5.329150 32 H 2.100623 2.150663 6.334498 9.547321 1.081666 33 H 3.230931 2.150410 6.103763 12.181686 3.146733 34 H 3.242907 4.991485 1.871943 8.084203 4.357460 35 H 5.084451 6.085211 3.317764 10.924894 6.118981 36 H 6.859859 8.892861 3.349004 7.722092 8.169679 37 H 6.823191 9.041292 4.065997 5.637484 8.038954 38 H 7.994269 10.234688 5.828121 3.490079 9.040851 39 H 6.579736 8.605948 4.881073 3.490956 7.420503 40 H 5.109534 7.161725 2.511449 5.648274 6.179786 41 H 4.072313 4.328924 4.902363 10.586838 4.387586 42 H 6.988037 5.959693 8.262317 14.807603 6.902082 43 H 6.628142 5.917579 7.425746 14.614079 6.839492 44 H 3.262657 3.967568 4.052658 10.891567 4.125048 45 H 2.527291 4.201078 2.745479 9.134490 3.762569 46 H 5.591094 6.853019 2.959148 9.580232 6.575724 47 H 6.617681 7.836873 3.472864 10.541554 7.684960 48 H 6.028985 6.810040 4.157531 11.270974 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619402 4.331682 4.226572 3.661959 4.345280 19 C 10.280579 8.883283 8.850659 8.888979 9.228018 20 C 7.320898 5.299315 5.225559 4.916103 5.463687 21 C 8.295163 6.323273 6.462105 6.129651 6.763750 22 C 9.166414 7.399291 7.522799 7.323880 7.871966 23 C 9.169153 7.597748 7.555081 7.514610 7.902887 24 C 8.297743 6.772573 6.532897 6.569573 6.831096 25 C 7.331486 5.582445 5.284263 5.209784 5.523496 26 C 3.187096 2.502822 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494176 5.048795 4.347016 5.135730 5.138188 30 C 4.200640 4.366721 3.844401 4.425720 4.666270 31 C 3.551996 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552553 33 H 1.080664 2.847614 3.526467 4.801398 5.821327 34 H 4.364520 2.663457 1.921355 2.472202 3.049019 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685925 5.840132 4.953269 5.697665 37 H 8.534662 6.468511 6.753653 6.299213 7.052495 38 H 9.997835 8.253951 8.482714 8.257844 8.857759 39 H 8.554442 7.242215 6.880402 7.045089 7.164564 40 H 6.798010 5.117193 4.578753 4.582201 4.735996 41 H 3.863593 3.802570 2.722949 3.875167 3.838187 42 H 5.318183 6.093940 5.431337 6.189491 6.109525 43 H 4.864061 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193502 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188166 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172283 1.092946 48 H 5.768982 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371547 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715610 10.202073 6.705108 27 C 4.868782 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751140 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864786 8.201888 7.933822 12.641655 9.044853 31 C 4.514004 6.830157 6.574578 11.406429 7.713089 32 H 6.758571 7.926628 7.031020 8.800483 7.105352 33 H 5.676883 7.564079 7.156314 11.192961 8.008632 34 H 2.412664 4.131635 3.108425 7.020851 3.706475 35 H 2.121050 4.272442 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236283 9.646874 6.839744 42 H 7.644925 10.048575 9.603941 13.824428 10.567568 43 H 6.510080 8.765699 8.639045 13.542099 9.826070 44 H 3.359329 5.080107 4.953210 9.799764 6.063425 45 H 2.559074 3.872503 3.486168 8.044682 4.415591 46 H 2.756284 4.797774 4.168816 8.517945 5.050223 47 H 2.702939 4.532679 4.420994 9.432994 5.596842 48 H 3.435156 5.726847 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949206 7.849428 6.649567 27 C 8.626981 9.520587 9.268616 8.057427 6.989171 28 C 10.013278 10.904891 10.627494 9.395518 8.354357 29 C 10.780197 11.772946 11.622258 10.444065 9.319512 30 C 10.267451 11.363561 11.376865 10.291347 9.073674 31 C 8.911884 10.034643 10.110762 9.076605 7.823992 32 H 7.864972 8.296967 8.020524 7.270411 6.782710 33 H 9.012662 9.970485 10.030227 9.139674 8.091019 34 H 5.029851 5.920562 5.767980 4.661208 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567894 7.305643 6.341111 42 H 11.858764 12.839053 12.658862 11.460858 10.359859 43 H 11.003293 12.152282 12.248394 11.207928 9.956685 44 H 7.008986 8.164316 8.484993 7.726777 6.498042 45 H 5.334333 6.431874 6.740045 6.042487 4.861837 46 H 6.414726 7.393660 7.255677 6.089227 4.861903 47 H 6.811128 7.960448 8.092359 7.110084 5.798264 48 H 7.818087 8.910454 8.888920 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507425 5.412379 6.187776 6.973117 7.047621 33 H 3.029318 3.508549 3.876009 3.858797 3.417019 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761857 4.048072 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586968 10.019022 9.199553 37 H 8.272354 9.073397 10.446779 11.099618 10.461913 38 H 9.975270 10.539626 11.924918 12.764252 12.310571 39 H 8.075306 8.096907 9.379072 10.520102 10.510212 40 H 5.840336 6.067450 7.410482 8.422192 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907887 4.960289 4.030876 45 H 3.453172 4.465108 5.683951 6.108609 5.413788 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433571 48 H 2.665095 3.207626 3.966956 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363917 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428293 4.985354 4.936090 0.000000 35 H 2.822181 7.099967 4.713907 3.478382 0.000000 36 H 7.829333 8.731705 8.488278 5.171523 5.219350 37 H 9.082458 8.325347 9.186789 5.558730 6.815425 38 H 10.966863 9.045845 10.806698 6.942820 8.936760 39 H 9.374328 7.323543 9.420938 4.961556 8.060679 40 H 7.073803 6.435461 7.515649 2.703091 5.604247 41 H 3.371247 5.057696 4.093750 3.176215 4.531421 42 H 3.392062 7.730243 4.620850 6.934220 6.071497 43 H 2.137771 7.852081 3.940472 6.552809 4.572807 44 H 2.797305 5.163314 2.684334 3.641834 2.564977 45 H 4.096396 4.613536 3.793062 2.552806 3.055605 46 H 4.260120 7.310127 6.158562 2.615639 3.063795 47 H 4.433353 8.529828 6.745897 3.862469 2.517341 48 H 3.079646 7.765017 5.621519 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732028 9.991632 7.243308 5.377525 42 H 11.087155 12.184141 13.834841 11.494663 9.442914 43 H 9.714901 11.114551 13.068587 11.478568 9.188272 44 H 5.966021 7.011577 8.965275 8.253404 6.074691 45 H 4.771265 5.428255 7.243925 6.627379 4.575199 46 H 5.814011 6.860879 8.424758 6.308683 3.967766 47 H 5.432704 7.011868 8.900499 7.515371 5.117014 48 H 6.732085 8.111647 9.907446 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956901 4.509779 0.000000 45 H 4.539672 7.164235 6.067642 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758805 4.400523 47 H 4.916988 6.925737 6.014433 4.911437 4.844900 48 H 3.563082 5.188445 4.586215 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680389496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136326334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000026 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1327 706. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000216 -0.000003033 -0.000001806 2 9 -0.000000590 -0.000001554 -0.000000871 3 9 0.000002021 0.000002645 0.000001365 4 8 0.000000655 0.000000659 0.000000400 5 7 -0.000002074 0.000000621 0.000000773 6 7 -0.000002256 0.000001452 0.000001554 7 7 -0.000002963 0.000002126 0.000002077 8 7 0.000000711 -0.000000994 -0.000000477 9 7 0.000000185 0.000001934 0.000001289 10 6 -0.000002675 0.000002345 0.000001668 11 6 -0.000002134 0.000001250 0.000000995 12 6 -0.000001473 -0.000000266 0.000000082 13 6 0.000000116 -0.000000275 -0.000000030 14 6 0.000000837 -0.000001283 -0.000001086 15 6 0.000002289 -0.000001190 -0.000001219 16 6 0.000000210 -0.000001488 -0.000001157 17 6 -0.000000231 -0.000002571 -0.000001535 18 6 -0.000000170 -0.000001392 -0.000000783 19 6 0.000000052 0.000001416 0.000000824 20 6 0.000000001 -0.000000671 -0.000000473 21 6 -0.000000695 -0.000001062 -0.000000577 22 6 -0.000000870 -0.000000298 -0.000000100 23 6 0.000000213 0.000000630 0.000000446 24 6 0.000000847 0.000001092 0.000000487 25 6 0.000000681 0.000000473 0.000000125 26 6 0.000000533 0.000000134 0.000000023 27 6 0.000001201 0.000001248 0.000000547 28 6 0.000001539 0.000001600 0.000000617 29 6 0.000001110 0.000000833 0.000000430 30 6 0.000000458 -0.000000204 -0.000000260 31 6 0.000000168 -0.000000509 -0.000000493 32 1 -0.000003073 0.000003025 0.000002492 33 1 -0.000002307 0.000000669 0.000000851 34 1 0.000000473 0.000000527 0.000000105 35 1 0.000000353 -0.000001959 -0.000001329 36 1 -0.000000686 -0.000003122 -0.000001992 37 1 -0.000001260 -0.000001930 -0.000000976 38 1 -0.000001236 -0.000000703 -0.000000196 39 1 0.000001404 0.000001929 0.000000968 40 1 0.000001353 0.000000701 0.000000215 41 1 0.000001463 0.000001839 0.000000926 42 1 0.000001367 0.000001138 0.000000494 43 1 0.000000167 -0.000000818 -0.000000538 44 1 -0.000001835 -0.000001001 -0.000000279 45 1 -0.000001724 -0.000000683 -0.000000057 46 1 0.000002737 -0.000000433 -0.000000741 47 1 0.000002727 -0.000001901 -0.000001698 48 1 0.000002597 -0.000000947 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000048 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= 3.68D-11 DEPred=-1.03D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.87353809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.859517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796721 2.824220 3 9 0 2.463629 9.476466 0.054187 4 8 0 1.049206 8.394200 4.507266 5 7 0 1.083068 11.159942 5.095573 6 7 0 2.108602 10.875457 5.924755 7 7 0 2.701067 12.489795 4.454103 8 7 0 -0.529423 7.361503 6.476581 9 7 0 3.815003 4.264354 11.912642 10 6 0 3.051118 11.699777 5.501932 11 6 0 1.454282 12.114819 4.224515 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084110 9.167656 4.204791 14 6 0 -1.387659 8.321991 4.372564 15 6 0 -1.376610 7.099727 3.447347 16 6 0 -1.519675 7.874212 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035730 7.764611 19 6 0 3.016111 4.736564 11.211094 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089856 6.417342 10.052412 22 6 0 0.857274 5.852912 10.892011 23 6 0 2.034552 5.316111 10.349396 24 6 0 2.251888 5.351134 8.964620 25 6 0 1.295180 5.914872 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203585 9.323561 2.033318 28 6 0 1.350479 9.800569 0.738705 29 6 0 0.394062 10.599758 0.128397 30 6 0 -0.749455 10.926330 0.851612 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024324 11.735882 5.972641 33 1 0 0.793129 12.501556 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125367 36 1 0 -2.739550 7.104383 8.979590 37 1 0 -0.985691 6.851889 10.484633 38 1 0 0.697487 5.832472 11.965094 39 1 0 3.163874 4.934771 8.549110 40 1 0 1.454606 5.937134 7.061526 41 1 0 1.972566 8.706199 2.480958 42 1 0 0.543255 10.955751 -0.885254 43 1 0 -1.529951 11.547876 0.425553 44 1 0 -0.974894 11.057113 4.874055 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498334 6.482904 3.651045 47 1 0 -2.273695 6.494704 3.601349 48 1 0 -1.346463 7.412724 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414208 3.858134 5.491413 2.827822 0.000000 6 N 5.917870 5.159317 6.045394 3.047660 1.349146 7 N 7.604108 5.268635 5.338144 4.416488 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351488 9 N 9.344855 12.619549 13.023643 8.918792 10.073978 10 C 7.198371 5.800429 5.913221 3.990470 2.080810 11 C 6.559024 3.966090 5.036995 3.753271 1.344743 12 C 4.052472 3.005789 5.794373 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441652 3.831605 15 C 3.744804 3.803000 5.648881 2.946807 5.025138 16 C 1.735294 4.200163 7.172787 2.922469 4.250480 17 C 1.714943 6.302274 9.520393 4.940308 5.874667 18 C 2.541743 6.310380 8.754561 4.026057 5.293264 19 C 8.184123 11.505262 12.134598 7.885957 9.077226 20 C 3.979970 7.583787 9.424359 4.683586 5.987954 21 C 4.700469 8.667730 10.763040 5.996171 6.959760 22 C 6.075080 9.888222 11.539885 6.874587 7.862203 23 C 6.759611 10.151811 11.112335 6.676528 7.915702 24 C 6.290314 9.249866 9.821355 5.529439 7.076575 25 C 4.973015 7.936099 8.907131 4.400260 6.065399 26 C 5.254804 2.375982 3.627867 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647256 3.572705 28 C 7.602490 4.082157 1.346369 4.033695 4.571838 29 C 7.848438 3.620342 2.355929 4.946534 5.045927 30 C 6.926561 2.346919 3.614125 4.796943 4.628598 31 C 5.593915 1.355657 4.073110 3.684525 3.622362 32 H 7.993133 6.874634 6.524479 4.708024 3.122810 33 H 6.729296 3.345984 4.853473 4.245956 2.133530 34 H 4.077171 4.769230 5.746973 0.978843 3.236516 35 H 2.858949 2.265103 6.244395 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001664 6.793052 37 H 4.426902 8.677663 11.295150 6.499880 7.202850 38 H 6.776670 10.749586 12.580447 7.893374 8.701777 39 H 7.115666 9.692842 9.658211 5.725030 7.416833 40 H 4.911202 7.321492 7.915036 3.567319 5.592918 41 H 6.561676 4.514852 2.593004 2.248525 3.694357 42 H 8.887258 4.508549 2.599744 5.991394 6.008609 43 H 7.368475 2.559788 4.514127 5.766984 5.365394 44 H 4.108785 2.313044 6.128051 3.364909 2.072402 45 H 3.472707 3.844656 6.735638 2.717751 2.046474 46 H 4.221847 4.646619 5.538233 2.604044 5.144140 47 H 3.518546 4.379329 6.626877 3.933248 5.938435 48 H 4.646059 3.475219 4.927551 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428494 6.389512 0.000000 9 N 9.081479 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708838 9.847144 0.000000 11 C 2.203400 1.322040 5.621468 11.238777 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268462 4.342346 2.936243 9.932594 4.233659 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704418 6.833289 3.156345 10.327314 6.707202 16 C 4.710352 6.397643 1.304286 8.879957 5.967912 17 C 5.995937 8.001185 2.305011 7.760186 7.316405 18 C 5.206647 7.320441 1.376170 6.856126 6.510836 19 C 8.151991 10.289255 6.471223 1.163349 9.004560 20 C 5.574092 7.803858 2.454857 5.389471 6.796519 21 C 6.461080 8.718085 3.724410 4.831536 7.647006 22 C 7.173939 9.428385 4.867730 3.509040 8.249347 23 C 7.105579 9.309160 5.075066 2.592284 8.079759 24 C 6.307095 8.456181 4.238822 3.509310 7.275593 25 C 5.490969 7.664810 2.858260 4.832212 6.593734 26 C 3.957326 4.230381 4.394375 11.253224 4.541363 27 C 4.286107 4.257662 5.157090 11.402461 4.592500 28 C 5.350257 4.781235 6.512012 12.711429 5.402546 29 C 6.050903 5.254165 7.185997 13.809729 6.094659 30 C 5.823045 5.227663 6.663083 13.695349 6.055415 31 C 4.846149 4.735510 5.331358 12.482891 5.329163 32 H 2.100622 2.150663 6.334489 9.547311 1.081666 33 H 3.230931 2.150410 6.103759 12.181684 3.146732 34 H 3.242909 4.991476 1.871943 8.084207 4.357457 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859854 8.892863 3.349004 7.722093 8.169675 37 H 6.823213 9.041319 4.066001 5.637483 8.038977 38 H 7.994288 10.234709 5.828123 3.490079 9.040869 39 H 6.579710 8.605908 4.881070 3.490957 7.420466 40 H 5.109500 7.161681 2.511445 5.648274 6.179744 41 H 4.072336 4.328927 4.902363 10.586843 4.387604 42 H 6.988060 5.959712 8.262316 14.807608 6.902108 43 H 6.628155 5.917596 7.425747 14.614084 6.839509 44 H 3.262655 3.967571 4.052661 10.891574 4.125047 45 H 2.527286 4.201077 2.745479 9.134497 3.762566 46 H 5.591099 6.853014 2.959149 9.580231 6.575725 47 H 6.617683 7.836871 3.472864 10.541551 7.684961 48 H 6.028993 6.810041 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732630 4.781311 3.914690 4.691846 18 C 6.619402 4.331686 4.226574 3.661960 4.345279 19 C 10.280576 8.883289 8.850662 8.888980 9.228018 20 C 7.320897 5.299320 5.225562 4.916104 5.463685 21 C 8.295179 6.323290 6.462115 6.129654 6.763747 22 C 9.166428 7.399306 7.522808 7.323883 7.871963 23 C 9.169151 7.597754 7.555085 7.514611 7.902886 24 C 8.297723 6.772568 6.532893 6.569572 6.831097 25 C 7.331465 5.582437 5.284257 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688132 28 C 4.185380 4.691570 3.804258 4.784195 4.697691 29 C 4.494181 5.048798 4.347016 5.135728 5.138182 30 C 4.200647 4.366722 3.844402 4.425718 4.666267 31 C 3.552001 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552558 33 H 1.080664 2.847615 3.526458 4.801395 5.821318 34 H 4.364509 2.663456 1.921355 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081054 5.685930 5.840134 4.953269 5.697661 37 H 8.534693 6.468538 6.753669 6.299219 7.052491 38 H 9.997859 8.253973 8.482727 8.257848 8.857756 39 H 8.554409 7.242202 6.880393 7.045086 7.164566 40 H 6.797972 5.117173 4.578739 4.582197 4.736000 41 H 3.863587 3.802574 2.722950 3.875164 3.838182 42 H 5.318190 6.093944 5.431337 6.189488 6.109519 43 H 4.864071 5.049451 4.694523 5.099556 5.379664 44 H 2.727919 1.090509 2.193504 2.811184 4.225846 45 H 3.309905 1.091116 2.181705 2.753185 4.188165 46 H 5.988326 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148580 3.760436 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705111 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515565 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201889 7.933824 12.641659 9.044855 31 C 4.514004 6.830159 6.574580 11.406433 7.713091 32 H 6.758565 7.926620 7.031011 8.800473 7.105342 33 H 5.676882 7.564088 7.156317 11.192959 8.008632 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110274 6.236284 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824432 10.567570 43 H 6.510080 8.765701 8.639047 13.542103 9.826072 44 H 3.359332 5.080115 4.953217 9.799771 6.063431 45 H 2.559072 3.872507 3.486172 8.044689 4.415596 46 H 2.756284 4.797771 4.168814 8.517944 5.050221 47 H 2.702938 4.532674 4.420991 9.432991 5.596839 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949210 7.849425 6.649561 27 C 8.626990 9.520597 9.268620 8.057423 6.989165 28 C 10.013288 10.904901 10.627498 9.395514 8.354351 29 C 10.780207 11.772956 11.622262 10.444061 9.319507 30 C 10.267461 11.363571 11.376869 10.291344 9.073669 31 C 8.911893 10.034652 10.110765 9.076601 7.823988 32 H 7.864978 8.296972 8.020513 7.270383 6.782681 33 H 9.012680 9.970501 10.030226 9.139655 8.091000 34 H 5.029859 5.920570 5.767983 4.661204 3.470830 35 H 6.797953 8.064099 8.383661 7.524505 6.151329 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305639 6.341105 42 H 11.858774 12.839063 12.658865 11.460854 10.359854 43 H 11.003303 12.152292 12.248398 11.207925 9.956681 44 H 7.009004 8.164333 8.485000 7.726774 6.498037 45 H 5.334352 6.431891 6.740051 6.042482 4.861829 46 H 6.414722 7.393656 7.255676 6.089229 4.861905 47 H 6.811120 7.960440 8.092356 7.110086 5.798267 48 H 7.818085 8.910453 8.888919 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412404 6.187808 6.973147 7.047643 33 H 3.029305 3.508531 3.875993 3.858788 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271817 8.289979 9.586967 10.019021 9.199553 37 H 8.272370 9.073412 10.446794 11.099633 10.461929 38 H 9.975283 10.539640 11.924932 12.764266 12.310585 39 H 8.075296 8.096897 9.379062 10.520092 10.510204 40 H 5.840322 6.067435 7.410468 8.422178 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030877 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330037 3.685499 4.786098 5.491257 5.257748 47 H 4.009213 4.748961 5.679622 6.002482 5.433568 48 H 2.665093 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363932 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985353 4.936076 0.000000 35 H 2.822180 7.099968 4.713909 3.478380 0.000000 36 H 7.829334 8.731696 8.488289 5.171523 5.219350 37 H 9.082474 8.325365 9.186822 5.558743 6.815432 38 H 10.966876 9.045860 10.806724 6.942831 8.936764 39 H 9.374319 7.323501 9.420906 4.961548 8.060676 40 H 7.073792 6.435417 7.515613 2.703075 5.604243 41 H 3.371247 5.057721 4.093729 3.176216 4.531418 42 H 3.392061 7.730276 4.620842 6.934220 6.071494 43 H 2.137771 7.852102 3.940476 6.552809 4.572806 44 H 2.797306 5.163312 2.684343 3.641834 2.564980 45 H 4.096396 4.613531 3.793066 2.552806 3.055602 46 H 4.260119 7.310131 6.158549 2.615639 3.063795 47 H 4.433352 8.529830 6.745891 3.862467 2.517341 48 H 3.079645 7.765026 5.621510 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732042 9.991645 7.243297 5.377510 42 H 11.087154 12.184157 13.834855 11.494653 9.442901 43 H 9.714901 11.114567 13.068601 11.478559 9.188261 44 H 5.966029 7.011605 8.965298 8.253392 6.074675 45 H 4.771269 5.428283 7.243948 6.627367 4.575179 46 H 5.814008 6.860874 8.424753 6.308686 3.967772 47 H 5.432698 7.011856 8.900489 7.515376 5.117024 48 H 6.732082 8.111645 9.907444 8.018071 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523846 6.455174 6.092781 4.758808 4.400522 47 H 4.916982 6.925731 6.014431 4.911439 4.844898 48 H 3.563076 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676595982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132533090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000021 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2066 1012. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000213 -0.000003010 -0.000001914 2 9 -0.000000450 -0.000001614 -0.000000963 3 9 0.000002175 0.000002624 0.000001252 4 8 0.000000606 0.000000843 0.000000327 5 7 -0.000002065 0.000000743 0.000000801 6 7 -0.000002190 0.000001401 0.000001183 7 7 -0.000002732 0.000002122 0.000001782 8 7 0.000000277 -0.000000838 -0.000000735 9 7 0.000000052 0.000002010 0.000001161 10 6 -0.000002728 0.000002314 0.000002126 11 6 -0.000002532 0.000001106 0.000001265 12 6 -0.000001390 -0.000000451 -0.000000023 13 6 0.000000156 -0.000000089 -0.000000184 14 6 0.000000711 -0.000001308 -0.000000891 15 6 0.000002297 -0.000001112 -0.000001078 16 6 0.000000431 -0.000001709 -0.000001086 17 6 -0.000000443 -0.000002534 -0.000001600 18 6 0.000000126 -0.000001390 -0.000000924 19 6 0.000000333 0.000001271 0.000001071 20 6 0.000000049 -0.000000682 -0.000000387 21 6 -0.000000714 -0.000001043 -0.000000615 22 6 -0.000000656 -0.000000386 -0.000000103 23 6 -0.000000069 0.000000771 0.000000383 24 6 0.000000773 0.000001097 0.000000445 25 6 0.000000771 0.000000385 0.000000114 26 6 0.000000490 0.000000210 0.000000037 27 6 0.000001179 0.000001266 0.000000602 28 6 0.000001403 0.000001578 0.000000839 29 6 0.000001135 0.000000881 0.000000300 30 6 0.000000469 -0.000000228 -0.000000207 31 6 0.000000129 -0.000000536 -0.000000290 32 1 -0.000002962 0.000003063 0.000002478 33 1 -0.000002298 0.000000713 0.000000858 34 1 0.000000606 0.000000396 0.000000261 35 1 0.000000346 -0.000001997 -0.000001322 36 1 -0.000000694 -0.000003158 -0.000001813 37 1 -0.000001304 -0.000001863 -0.000000961 38 1 -0.000001214 -0.000000679 -0.000000198 39 1 0.000001380 0.000001910 0.000000999 40 1 0.000001318 0.000000702 0.000000219 41 1 0.000001447 0.000001848 0.000000909 42 1 0.000001364 0.000001152 0.000000482 43 1 0.000000145 -0.000000810 -0.000000549 44 1 -0.000001833 -0.000001037 -0.000000356 45 1 -0.000001692 -0.000000588 -0.000000108 46 1 0.000002690 -0.000000428 -0.000000776 47 1 0.000002723 -0.000001951 -0.000001735 48 1 0.000002596 -0.000000965 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000037 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -6.82D-11 DEPred=-6.86D-12 R= 9.94D+00 Trust test= 9.94D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.14591962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55459 D15 2.58913 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54023 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000013 0.000004 NO Predicted change in Energy=-5.844633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014386 10.796716 2.824219 3 9 0 2.463641 9.476479 0.054197 4 8 0 1.049205 8.394196 4.507267 5 7 0 1.083064 11.159941 5.095572 6 7 0 2.108608 10.875450 5.924741 7 7 0 2.701052 12.489805 4.454099 8 7 0 -0.529425 7.361497 6.476579 9 7 0 3.815003 4.264356 11.912643 10 6 0 3.051116 11.699778 5.501917 11 6 0 1.454266 12.114829 4.224520 12 6 0 -0.144479 10.404084 5.144578 13 6 0 -0.084110 9.167652 4.204791 14 6 0 -1.387659 8.321987 4.372562 15 6 0 -1.376609 7.099724 3.447344 16 6 0 -1.519676 7.874206 5.800048 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888164 7.035727 7.764610 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111775 6.450664 8.664173 21 6 0 -0.089848 6.417361 10.052413 22 6 0 0.857283 5.852932 10.892012 23 6 0 2.034551 5.316111 10.349397 24 6 0 2.251878 5.351114 8.964618 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323566 2.033323 28 6 0 1.350487 9.800577 0.738712 29 6 0 0.394070 10.599766 0.128403 30 6 0 -0.749449 10.926333 0.851616 31 6 0 -0.894095 10.448235 2.145016 32 1 0 4.024327 11.735881 5.972616 33 1 0 0.793105 12.501572 3.462202 34 1 0 0.850102 7.942039 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739549 7.104384 8.979591 37 1 0 -0.985675 6.851924 10.484634 38 1 0 0.697503 5.832507 11.965097 39 1 0 3.163856 4.934736 8.549107 40 1 0 1.454588 5.937099 7.061522 41 1 0 1.972571 8.706204 2.480963 42 1 0 0.543266 10.955762 -0.885246 43 1 0 -1.529946 11.547878 0.425556 44 1 0 -0.974897 11.057105 4.874058 45 1 0 -0.276500 10.078916 6.177713 46 1 0 -0.498333 6.482900 3.651043 47 1 0 -2.273694 6.494700 3.601345 48 1 0 -1.346460 7.412721 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414206 3.858131 5.491403 2.827826 0.000000 6 N 5.917875 5.159313 6.045366 3.047653 1.349146 7 N 7.604106 5.268626 5.338130 4.416496 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344855 12.619546 13.023638 8.918789 10.073978 10 C 7.198374 5.800423 5.913192 3.990470 2.080810 11 C 6.559018 3.966083 5.036995 3.753283 1.344743 12 C 4.052469 3.005790 5.794370 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744806 3.802998 5.648888 2.946807 5.025138 16 C 1.735294 4.200162 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520394 4.940307 5.874666 18 C 2.541743 6.310378 8.754561 4.026056 5.293264 19 C 8.184123 11.505260 12.134594 7.885955 9.077226 20 C 3.979970 7.583784 9.424358 4.683584 5.987955 21 C 4.700469 8.667721 10.763031 5.996163 6.959746 22 C 6.075080 9.888214 11.539876 6.874579 7.862191 23 C 6.759610 10.151809 11.112332 6.676525 7.915702 24 C 6.290314 9.249869 9.821359 5.529444 7.076589 25 C 4.973015 7.936103 8.907137 4.400266 6.065415 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572698 28 C 7.602492 4.082157 1.346370 4.033694 4.571829 29 C 7.848439 3.620342 2.355929 4.946533 5.045917 30 C 6.926561 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993139 6.874627 6.524441 4.708021 3.122810 33 H 6.729286 3.345977 4.853491 4.245973 2.133529 34 H 4.077172 4.769231 5.746973 0.978843 3.236521 35 H 2.858949 2.265103 6.244398 3.361204 4.105493 36 H 2.451057 7.214415 10.600127 6.001663 6.793049 37 H 4.426903 8.677649 11.295136 6.499866 7.202825 38 H 6.776671 10.749575 12.580434 7.893363 8.701757 39 H 7.115665 9.692850 9.658221 5.725040 7.416858 40 H 4.911200 7.321502 7.915049 3.567335 5.592948 41 H 6.561678 4.514852 2.593004 2.248524 3.694351 42 H 8.887260 4.508548 2.599745 5.991393 6.008599 43 H 7.368474 2.559787 4.514127 5.766984 5.365386 44 H 4.108777 2.313046 6.128049 3.364909 2.072401 45 H 3.472707 3.844660 6.735633 2.717751 2.046475 46 H 4.221849 4.646618 5.538240 2.604044 5.144142 47 H 3.518550 4.379327 6.626885 3.933248 5.938435 48 H 4.646062 3.475217 4.927559 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389519 0.000000 9 N 9.081482 11.159246 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847153 0.000000 11 C 2.203400 1.322040 5.621473 11.238782 2.086609 12 C 2.430482 3.595002 3.343613 9.958939 3.466748 13 C 3.268457 4.342348 2.936242 9.932591 4.233656 14 C 4.599273 5.839085 2.466980 10.019225 5.691014 15 C 5.704414 6.833290 3.156344 10.327314 6.707199 16 C 4.710356 6.397647 1.304286 8.879957 5.967917 17 C 5.995943 8.001185 2.305011 7.760186 7.316410 18 C 5.206653 7.320446 1.376170 6.856125 6.510843 19 C 8.151994 10.289265 6.471223 1.163349 9.004569 20 C 5.574097 7.803865 2.454857 5.389471 6.796528 21 C 6.461072 8.718075 3.724408 4.831536 7.647000 22 C 7.173932 9.428378 4.867729 3.509041 8.249342 23 C 7.105583 9.309170 5.075066 2.592284 8.079769 24 C 6.307113 8.456208 4.238823 3.509310 7.275618 25 C 5.490989 7.664837 2.858262 4.832212 6.593761 26 C 3.957313 4.230376 4.394375 11.253220 4.541351 27 C 4.286086 4.257654 5.157090 11.402457 4.592481 28 C 5.350233 4.781221 6.512012 12.711425 5.402521 29 C 6.050882 5.254147 7.185998 13.809725 6.094635 30 C 5.823030 5.227647 6.663083 13.695345 6.055396 31 C 4.846138 4.735500 5.331357 12.482888 5.329150 32 H 2.100622 2.150663 6.334499 9.547325 1.081666 33 H 3.230931 2.150410 6.103763 12.181689 3.146733 34 H 3.242908 4.991485 1.871943 8.084204 4.357461 35 H 5.084451 6.085210 3.317764 10.924894 6.118981 36 H 6.859859 8.892861 3.349003 7.722092 8.169680 37 H 6.823194 9.041295 4.065997 5.637484 8.038958 38 H 7.994272 10.234692 5.828121 3.490079 9.040855 39 H 6.579737 8.605948 4.881072 3.490956 7.420504 40 H 5.109533 7.161724 2.511449 5.648274 6.179785 41 H 4.072314 4.328924 4.902363 10.586838 4.387586 42 H 6.988037 5.959692 8.262317 14.807604 6.902081 43 H 6.628142 5.917578 7.425746 14.614080 6.839492 44 H 3.262657 3.967569 4.052658 10.891568 4.125048 45 H 2.527291 4.201078 2.745479 9.134491 3.762569 46 H 5.591095 6.853019 2.959148 9.580232 6.575724 47 H 6.617681 7.836873 3.472864 10.541553 7.684960 48 H 6.028986 6.810040 4.157530 11.270974 6.880166 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619402 4.331682 4.226572 3.661959 4.345280 19 C 10.280581 8.883284 8.850659 8.888980 9.228018 20 C 7.320899 5.299316 5.225560 4.916103 5.463686 21 C 8.295165 6.323275 6.462106 6.129651 6.763750 22 C 9.166417 7.399292 7.522799 7.323881 7.871966 23 C 9.169155 7.597749 7.555082 7.514610 7.902886 24 C 8.297743 6.772573 6.532897 6.569573 6.831095 25 C 7.331486 5.582445 5.284262 5.209783 5.523496 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494175 5.048795 4.347016 5.135730 5.138187 30 C 4.200639 4.366721 3.844402 4.425720 4.666270 31 C 3.551996 3.092125 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526467 4.801397 5.821326 34 H 4.364520 2.663457 1.921355 2.472201 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081048 5.685924 5.840132 4.953269 5.697664 37 H 8.534665 6.468513 6.753654 6.299214 7.052495 38 H 9.997839 8.253953 8.482715 8.257844 8.857759 39 H 8.554442 7.242215 6.880402 7.045089 7.164564 40 H 6.798009 5.117192 4.578752 4.582200 4.735995 41 H 3.863593 3.802570 2.722949 3.875167 3.838187 42 H 5.318183 6.093941 5.431337 6.189491 6.109525 43 H 4.864061 5.049450 4.694523 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753188 4.188167 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202074 6.705109 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809304 9.494951 30 C 5.864786 8.201888 7.933823 12.641656 9.044853 31 C 4.514004 6.830157 6.574578 11.406430 7.713089 32 H 6.758571 7.926629 7.031021 8.800487 7.105354 33 H 5.676882 7.564079 7.156314 11.192963 8.008632 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603941 13.824429 10.567568 43 H 6.510080 8.765700 8.639046 13.542100 9.826070 44 H 3.359328 5.080106 4.953210 9.799765 6.063425 45 H 2.559074 3.872503 3.486168 8.044683 4.415591 46 H 2.756284 4.797774 4.168816 8.517945 5.050222 47 H 2.702939 4.532679 4.420993 9.432993 5.596841 48 H 3.435156 5.726846 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849428 6.649566 27 C 8.626982 9.520588 9.268617 8.057426 6.989170 28 C 10.013279 10.904892 10.627495 9.395518 8.354357 29 C 10.780198 11.772947 11.622259 10.444065 9.319512 30 C 10.267452 11.363562 11.376866 10.291347 9.073673 31 C 8.911884 10.034644 10.110762 9.076605 7.823992 32 H 7.864975 8.296971 8.020527 7.270413 6.782711 33 H 9.012664 9.970487 10.030228 9.139674 8.091019 34 H 5.029851 5.920563 5.767980 4.661208 3.470835 35 H 6.797949 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567895 7.305643 6.341111 42 H 11.858765 12.839054 12.658862 11.460858 10.359859 43 H 11.003294 12.152283 12.248395 11.207928 9.956685 44 H 7.008987 8.164317 8.484994 7.726777 6.498042 45 H 5.334334 6.431875 6.740045 6.042486 4.861836 46 H 6.414725 7.393659 7.255677 6.089226 4.861902 47 H 6.811127 7.960447 8.092358 7.110083 5.798263 48 H 7.818086 8.910454 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507425 5.412379 6.187776 6.973117 7.047621 33 H 3.029317 3.508549 3.876009 3.858797 3.417018 34 H 3.192591 3.612345 4.998956 5.878806 5.632100 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271815 8.289979 9.586968 10.019021 9.199553 37 H 8.272356 9.073398 10.446780 11.099619 10.461914 38 H 9.975271 10.539627 11.924919 12.764253 12.310573 39 H 8.075305 8.096907 9.379072 10.520101 10.510212 40 H 5.840335 6.067449 7.410481 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030877 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363916 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985355 4.936090 0.000000 35 H 2.822181 7.099967 4.713906 3.478382 0.000000 36 H 7.829332 8.731706 8.488278 5.171523 5.219350 37 H 9.082459 8.325351 9.186791 5.558731 6.815426 38 H 10.966864 9.045850 10.806701 6.942821 8.936760 39 H 9.374327 7.323544 9.420938 4.961556 8.060679 40 H 7.073803 6.435461 7.515648 2.703090 5.604247 41 H 3.371247 5.057696 4.093750 3.176215 4.531421 42 H 3.392062 7.730242 4.620849 6.934220 6.071497 43 H 2.137771 7.852081 3.940471 6.552809 4.572807 44 H 2.797306 5.163314 2.684335 3.641834 2.564977 45 H 4.096396 4.613536 3.793062 2.552806 3.055606 46 H 4.260120 7.310128 6.158561 2.615639 3.063795 47 H 4.433353 8.529829 6.745897 3.862468 2.517341 48 H 3.079646 7.765017 5.621519 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732029 9.991633 7.243307 5.377524 42 H 11.087155 12.184142 13.834842 11.494662 9.442913 43 H 9.714901 11.114552 13.068589 11.478567 9.188272 44 H 5.966020 7.011578 8.965276 8.253403 6.074690 45 H 4.771265 5.428257 7.243927 6.627378 4.575197 46 H 5.814011 6.860878 8.424757 6.308682 3.967766 47 H 5.432704 7.011867 8.900498 7.515370 5.117014 48 H 6.732085 8.111647 9.907446 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509780 0.000000 45 H 4.539672 7.164235 6.067643 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758805 4.400523 47 H 4.916988 6.925737 6.014433 4.911437 4.844900 48 H 3.563082 5.188444 4.586215 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679633119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135569972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2379 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000224 -0.000003017 -0.000001855 2 9 -0.000000535 -0.000001577 -0.000000884 3 9 0.000002064 0.000002637 0.000001333 4 8 0.000000648 0.000000664 0.000000416 5 7 -0.000002021 0.000000651 0.000000832 6 7 -0.000002302 0.000001453 0.000001437 7 7 -0.000002900 0.000002210 0.000001986 8 7 0.000000569 -0.000000931 -0.000000567 9 7 0.000000174 0.000001940 0.000001277 10 6 -0.000002718 0.000002286 0.000001783 11 6 -0.000002228 0.000001157 0.000001033 12 6 -0.000001459 -0.000000273 0.000000073 13 6 0.000000100 -0.000000229 -0.000000083 14 6 0.000000808 -0.000001276 -0.000001029 15 6 0.000002293 -0.000001183 -0.000001207 16 6 0.000000327 -0.000001556 -0.000001099 17 6 -0.000000290 -0.000002565 -0.000001519 18 6 -0.000000072 -0.000001378 -0.000000887 19 6 -0.000000048 0.000001478 0.000000742 20 6 0.000000007 -0.000000675 -0.000000492 21 6 -0.000000661 -0.000001090 -0.000000490 22 6 -0.000000699 -0.000000377 -0.000000133 23 6 0.000000165 0.000000655 0.000000426 24 6 0.000000820 0.000001086 0.000000630 25 6 0.000000765 0.000000428 0.000000141 26 6 0.000000504 0.000000163 -0.000000000 27 6 0.000001159 0.000001257 0.000000596 28 6 0.000001537 0.000001585 0.000000652 29 6 0.000001103 0.000000854 0.000000391 30 6 0.000000431 -0.000000207 -0.000000221 31 6 0.000000187 -0.000000542 -0.000000430 32 1 -0.000003032 0.000003041 0.000002497 33 1 -0.000002293 0.000000677 0.000000857 34 1 0.000000499 0.000000508 0.000000125 35 1 0.000000364 -0.000001968 -0.000001331 36 1 -0.000000716 -0.000003134 -0.000001926 37 1 -0.000001296 -0.000001907 -0.000000967 38 1 -0.000001241 -0.000000694 -0.000000231 39 1 0.000001372 0.000001942 0.000000972 40 1 0.000001343 0.000000704 0.000000205 41 1 0.000001463 0.000001843 0.000000916 42 1 0.000001370 0.000001143 0.000000481 43 1 0.000000166 -0.000000815 -0.000000545 44 1 -0.000001831 -0.000001007 -0.000000290 45 1 -0.000001719 -0.000000670 -0.000000085 46 1 0.000002724 -0.000000431 -0.000000748 47 1 0.000002729 -0.000001907 -0.000001705 48 1 0.000002596 -0.000000953 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001346 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 0.000000032 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.59D-11 DEPred=-5.84D-12 R=-7.86D+00 Trust test=-7.86D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.63373742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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 0.000012 0.000004 NO Predicted change in Energy=-4.483419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014386 10.796720 2.824220 3 9 0 2.463630 9.476468 0.054188 4 8 0 1.049206 8.394199 4.507266 5 7 0 1.083068 11.159941 5.095573 6 7 0 2.108603 10.875455 5.924754 7 7 0 2.701065 12.489796 4.454103 8 7 0 -0.529423 7.361502 6.476581 9 7 0 3.815003 4.264355 11.912643 10 6 0 3.051117 11.699777 5.501931 11 6 0 1.454281 12.114820 4.224516 12 6 0 -0.144479 10.404089 5.144576 13 6 0 -0.084110 9.167655 4.204791 14 6 0 -1.387659 8.321991 4.372563 15 6 0 -1.376610 7.099727 3.447346 16 6 0 -1.519675 7.874211 5.800050 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035730 7.764611 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089855 6.417345 10.052412 22 6 0 0.857275 5.852915 10.892011 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251887 5.351131 8.964620 25 6 0 1.295179 5.914869 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203586 9.323562 2.033319 28 6 0 1.350480 9.800570 0.738705 29 6 0 0.394062 10.599759 0.128397 30 6 0 -0.749455 10.926330 0.851613 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024324 11.735882 5.972640 33 1 0 0.793127 12.501558 3.462188 34 1 0 0.850101 7.942043 5.352279 35 1 0 -2.242517 8.956702 4.125367 36 1 0 -2.739550 7.104383 8.979590 37 1 0 -0.985689 6.851894 10.484633 38 1 0 0.697489 5.832477 11.965094 39 1 0 3.163871 4.934766 8.549109 40 1 0 1.454603 5.937129 7.061525 41 1 0 1.972566 8.706200 2.480958 42 1 0 0.543256 10.955753 -0.885253 43 1 0 -1.529951 11.547877 0.425554 44 1 0 -0.974894 11.057112 4.874055 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498334 6.482903 3.651044 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346462 7.412723 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414208 3.858134 5.491412 2.827823 0.000000 6 N 5.917870 5.159316 6.045391 3.047659 1.349146 7 N 7.604108 5.268634 5.338144 4.416489 2.190414 8 N 2.553794 5.229300 7.394496 2.727037 4.351488 9 N 9.344855 12.619548 13.023643 8.918792 10.073977 10 C 7.198371 5.800429 5.913219 3.990470 2.080810 11 C 6.559023 3.966090 5.036996 3.753272 1.344743 12 C 4.052472 3.005788 5.794373 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441652 3.831605 15 C 3.744804 3.803000 5.648882 2.946807 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250480 17 C 1.714943 6.302273 9.520393 4.940308 5.874667 18 C 2.541743 6.310380 8.754561 4.026057 5.293263 19 C 8.184123 11.505262 12.134598 7.885957 9.077225 20 C 3.979970 7.583786 9.424359 4.683586 5.987954 21 C 4.700469 8.667728 10.763039 5.996170 6.959757 22 C 6.075080 9.888220 11.539884 6.874586 7.862201 23 C 6.759611 10.151810 11.112335 6.676527 7.915702 24 C 6.290314 9.249866 9.821356 5.529440 7.076576 25 C 4.973015 7.936100 8.907132 4.400261 6.065401 26 C 5.254804 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647256 3.572705 28 C 7.602490 4.082157 1.346369 4.033695 4.571838 29 C 7.848438 3.620342 2.355929 4.946534 5.045926 30 C 6.926561 2.346919 3.614125 4.796943 4.628597 31 C 5.593914 1.355657 4.073110 3.684525 3.622361 32 H 7.993133 6.874634 6.524476 4.708024 3.122810 33 H 6.729295 3.345983 4.853474 4.245958 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236517 35 H 2.858949 2.265103 6.244395 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001664 6.793051 37 H 4.426902 8.677660 11.295148 6.499878 7.202846 38 H 6.776671 10.749584 12.580446 7.893372 8.701774 39 H 7.115666 9.692843 9.658213 5.725031 7.416836 40 H 4.911202 7.321494 7.915038 3.567321 5.592922 41 H 6.561676 4.514852 2.593004 2.248525 3.694356 42 H 8.887258 4.508549 2.599744 5.991394 6.008608 43 H 7.368474 2.559788 4.514127 5.766984 5.365393 44 H 4.108784 2.313044 6.128051 3.364909 2.072402 45 H 3.472707 3.844656 6.735637 2.717751 2.046475 46 H 4.221847 4.646619 5.538234 2.604044 5.144140 47 H 3.518546 4.379328 6.626878 3.933248 5.938435 48 H 4.646060 3.475219 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428494 6.389512 0.000000 9 N 9.081479 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847144 0.000000 11 C 2.203400 1.322040 5.621468 11.238777 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268462 4.342347 2.936243 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704418 6.833289 3.156345 10.327314 6.707202 16 C 4.710352 6.397644 1.304286 8.879957 5.967912 17 C 5.995937 8.001184 2.305011 7.760186 7.316404 18 C 5.206647 7.320441 1.376170 6.856126 6.510836 19 C 8.151990 10.289255 6.471223 1.163349 9.004560 20 C 5.574092 7.803858 2.454857 5.389471 6.796519 21 C 6.461078 8.718082 3.724409 4.831536 7.647004 22 C 7.173937 9.428383 4.867730 3.509041 8.249345 23 C 7.105579 9.309160 5.075066 2.592284 8.079759 24 C 6.307097 8.456184 4.238822 3.509310 7.275595 25 C 5.490972 7.664813 2.858261 4.832212 6.593737 26 C 3.957325 4.230381 4.394375 11.253223 4.541363 27 C 4.286105 4.257662 5.157090 11.402461 4.592499 28 C 5.350255 4.781234 6.512012 12.711429 5.402544 29 C 6.050901 5.254164 7.185997 13.809729 6.094657 30 C 5.823044 5.227662 6.663083 13.695348 6.055413 31 C 4.846148 4.735510 5.331357 12.482891 5.329162 32 H 2.100622 2.150663 6.334490 9.547312 1.081666 33 H 3.230931 2.150410 6.103759 12.181684 3.146732 34 H 3.242909 4.991477 1.871943 8.084207 4.357457 35 H 5.084451 6.085213 3.317764 10.924895 6.118983 36 H 6.859853 8.892862 3.349004 7.722093 8.169674 37 H 6.823209 9.041315 4.066000 5.637483 8.038973 38 H 7.994284 10.234705 5.828123 3.490079 9.040865 39 H 6.579713 8.605913 4.881070 3.490957 7.420471 40 H 5.109504 7.161687 2.511446 5.648274 6.179750 41 H 4.072335 4.328927 4.902363 10.586843 4.387603 42 H 6.988058 5.959711 8.262316 14.807608 6.902106 43 H 6.628154 5.917594 7.425747 14.614083 6.839508 44 H 3.262655 3.967571 4.052661 10.891573 4.125047 45 H 2.527287 4.201077 2.745479 9.134496 3.762566 46 H 5.591099 6.853015 2.959148 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028992 6.810041 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732629 4.781311 3.914690 4.691846 18 C 6.619402 4.331685 4.226574 3.661960 4.345279 19 C 10.280576 8.883288 8.850662 8.888980 9.228018 20 C 7.320896 5.299320 5.225562 4.916104 5.463685 21 C 8.295176 6.323288 6.462114 6.129653 6.763747 22 C 9.166426 7.399304 7.522807 7.323883 7.871964 23 C 9.169150 7.597753 7.555084 7.514611 7.902886 24 C 8.297725 6.772568 6.532894 6.569572 6.831097 25 C 7.331467 5.582438 5.284258 5.209782 5.523498 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631771 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697692 29 C 4.494181 5.048798 4.347016 5.135728 5.138183 30 C 4.200647 4.366722 3.844401 4.425718 4.666267 31 C 3.552001 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526459 4.801395 5.821319 34 H 4.364510 2.663456 1.921355 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697662 37 H 8.534688 6.468534 6.753666 6.299218 7.052492 38 H 9.997856 8.253970 8.482725 8.257848 8.857756 39 H 8.554413 7.242204 6.880395 7.045087 7.164566 40 H 6.797977 5.117176 4.578741 4.582197 4.735999 41 H 3.863587 3.802574 2.722950 3.875164 3.838182 42 H 5.318190 6.093943 5.431337 6.189488 6.109520 43 H 4.864070 5.049451 4.694523 5.099556 5.379664 44 H 2.727918 1.090509 2.193504 2.811184 4.225845 45 H 3.309904 1.091116 2.181705 2.753185 4.188165 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515565 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201889 7.933823 12.641659 9.044854 31 C 4.514004 6.830158 6.574579 11.406433 7.713091 32 H 6.758566 7.926620 7.031011 8.800474 7.105342 33 H 5.676882 7.564087 7.156316 11.192959 8.008632 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839746 42 H 7.644924 10.048574 9.603941 13.824432 10.567569 43 H 6.510080 8.765700 8.639046 13.542102 9.826071 44 H 3.359332 5.080114 4.953216 9.799770 6.063430 45 H 2.559072 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797771 4.168815 8.517944 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626989 9.520596 9.268620 8.057424 6.989166 28 C 10.013287 10.904900 10.627498 9.395515 8.354353 29 C 10.780205 11.772955 11.622261 10.444062 9.319508 30 C 10.267460 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076602 7.823988 32 H 7.864976 8.296969 8.020514 7.270386 6.782684 33 H 9.012678 9.970498 10.030225 9.139657 8.091002 34 H 5.029858 5.920569 5.767983 4.661205 3.470831 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174311 8.951588 8.567898 7.305640 6.341107 42 H 11.858773 12.839062 12.658865 11.460855 10.359855 43 H 11.003301 12.152290 12.248397 11.207926 9.956681 44 H 7.009002 8.164331 8.484999 7.726774 6.498038 45 H 5.334349 6.431889 6.740051 6.042483 4.861830 46 H 6.414722 7.393657 7.255676 6.089228 4.861905 47 H 6.811121 7.960441 8.092356 7.110086 5.798266 48 H 7.818085 8.910453 8.888919 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412402 6.187806 6.973144 7.047641 33 H 3.029306 3.508533 3.875995 3.858789 3.417017 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271816 8.289979 9.586968 10.019021 9.199553 37 H 8.272368 9.073410 10.446793 11.099631 10.461926 38 H 9.975282 10.539638 11.924931 12.764264 12.310583 39 H 8.075298 8.096899 9.379064 10.520094 10.510205 40 H 5.840325 6.067438 7.410470 8.422180 8.265169 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330038 3.685499 4.786099 5.491258 5.257749 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985353 4.936078 0.000000 35 H 2.822180 7.099968 4.713909 3.478381 0.000000 36 H 7.829333 8.731696 8.488288 5.171523 5.219350 37 H 9.082471 8.325361 9.186818 5.558741 6.815431 38 H 10.966874 9.045857 10.806720 6.942830 8.936764 39 H 9.374320 7.323506 9.420909 4.961549 8.060676 40 H 7.073793 6.435423 7.515617 2.703077 5.604244 41 H 3.371247 5.057719 4.093731 3.176216 4.531419 42 H 3.392061 7.730273 4.620843 6.934220 6.071494 43 H 2.137771 7.852100 3.940476 6.552809 4.572805 44 H 2.797305 5.163312 2.684342 3.641834 2.564980 45 H 4.096395 4.613532 3.793065 2.552806 3.055602 46 H 4.260119 7.310131 6.158550 2.615639 3.063795 47 H 4.433352 8.529830 6.745892 3.862467 2.517341 48 H 3.079645 7.765026 5.621511 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732041 9.991644 7.243299 5.377512 42 H 11.087154 12.184155 13.834853 11.494655 9.442903 43 H 9.714901 11.114564 13.068599 11.478561 9.188263 44 H 5.966028 7.011601 8.965295 8.253394 6.074677 45 H 4.771268 5.428279 7.243945 6.627369 4.575182 46 H 5.814008 6.860875 8.424754 6.308686 3.967772 47 H 5.432699 7.011858 8.900490 7.515375 5.117023 48 H 6.732082 8.111646 9.907444 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539676 7.164237 6.067642 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758807 4.400522 47 H 4.916983 6.925732 6.014431 4.911439 4.844898 48 H 3.563077 5.188439 4.586214 4.420224 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677076171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133013248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000304 -0.000003014 -0.000001813 2 9 -0.000000475 -0.000001603 -0.000000974 3 9 0.000002171 0.000002626 0.000001257 4 8 0.000000607 0.000000835 0.000000310 5 7 -0.000002112 0.000000508 0.000000980 6 7 -0.000002262 0.000001473 0.000001128 7 7 -0.000002546 0.000002071 0.000001950 8 7 0.000000387 -0.000000913 -0.000000586 9 7 0.000000096 0.000001984 0.000001202 10 6 -0.000002752 0.000002416 0.000001952 11 6 -0.000002498 0.000001161 0.000001251 12 6 -0.000001355 -0.000000399 -0.000000025 13 6 0.000000177 -0.000000087 -0.000000173 14 6 0.000000761 -0.000001290 -0.000001024 15 6 0.000002297 -0.000001117 -0.000001095 16 6 0.000000457 -0.000001719 -0.000001072 17 6 -0.000000377 -0.000002555 -0.000001582 18 6 0.000000006 -0.000001337 -0.000001003 19 6 0.000000159 0.000001371 0.000000916 20 6 0.000000019 -0.000000676 -0.000000362 21 6 -0.000000737 -0.000001026 -0.000000621 22 6 -0.000000612 -0.000000406 -0.000000137 23 6 0.000000054 0.000000703 0.000000465 24 6 0.000000792 0.000001078 0.000000549 25 6 0.000000753 0.000000399 0.000000083 26 6 0.000000487 0.000000194 0.000000040 27 6 0.000001172 0.000001254 0.000000623 28 6 0.000001434 0.000001571 0.000000816 29 6 0.000001104 0.000000896 0.000000308 30 6 0.000000455 -0.000000229 -0.000000186 31 6 0.000000139 -0.000000525 -0.000000337 32 1 -0.000003003 0.000003049 0.000002465 33 1 -0.000002364 0.000000747 0.000000786 34 1 0.000000580 0.000000403 0.000000251 35 1 0.000000321 -0.000001982 -0.000001318 36 1 -0.000000662 -0.000003139 -0.000001891 37 1 -0.000001280 -0.000001872 -0.000000974 38 1 -0.000001227 -0.000000670 -0.000000196 39 1 0.000001374 0.000001912 0.000000981 40 1 0.000001315 0.000000700 0.000000218 41 1 0.000001457 0.000001842 0.000000911 42 1 0.000001370 0.000001150 0.000000479 43 1 0.000000153 -0.000000814 -0.000000549 44 1 -0.000001839 -0.000001034 -0.000000346 45 1 -0.000001700 -0.000000599 -0.000000096 46 1 0.000002702 -0.000000428 -0.000000765 47 1 0.000002712 -0.000001949 -0.000001725 48 1 0.000002595 -0.000000960 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000038 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-4.48D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.46073731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 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0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000014 0.000004 NO Predicted change in Energy=-6.512394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014388 10.796715 2.824218 3 9 0 2.463642 9.476483 0.054197 4 8 0 1.049205 8.394195 4.507265 5 7 0 1.083063 11.159939 5.095574 6 7 0 2.108606 10.875446 5.924743 7 7 0 2.701054 12.489802 4.454104 8 7 0 -0.529425 7.361496 6.476578 9 7 0 3.815005 4.264361 11.912643 10 6 0 3.051116 11.699774 5.501921 11 6 0 1.454267 12.114827 4.224524 12 6 0 -0.144481 10.404083 5.144578 13 6 0 -0.084110 9.167651 4.204791 14 6 0 -1.387660 8.321985 4.372561 15 6 0 -1.376609 7.099723 3.447343 16 6 0 -1.519677 7.874204 5.800047 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016112 4.736569 11.211094 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089845 6.417366 10.052413 22 6 0 0.857286 5.852938 10.892012 23 6 0 2.034552 5.316114 10.349396 24 6 0 2.251876 5.351112 8.964617 25 6 0 1.295168 5.914848 8.134206 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203590 9.323567 2.033323 28 6 0 1.350488 9.800580 0.738712 29 6 0 0.394070 10.599768 0.128403 30 6 0 -0.749450 10.926334 0.851616 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024327 11.735874 5.972620 33 1 0 0.793106 12.501572 3.462206 34 1 0 0.850101 7.942037 5.352278 35 1 0 -2.242518 8.956697 4.125364 36 1 0 -2.739549 7.104384 8.979590 37 1 0 -0.985671 6.851933 10.484634 38 1 0 0.697508 5.832518 11.965097 39 1 0 3.163853 4.934730 8.549106 40 1 0 1.454584 5.937092 7.061520 41 1 0 1.972571 8.706205 2.480963 42 1 0 0.543266 10.955766 -0.885245 43 1 0 -1.529947 11.547880 0.425557 44 1 0 -0.974898 11.057104 4.874058 45 1 0 -0.276503 10.078913 6.177713 46 1 0 -0.498333 6.482899 3.651041 47 1 0 -2.273694 6.494699 3.601342 48 1 0 -1.346460 7.412720 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414205 3.858133 5.491403 2.827825 0.000000 6 N 5.917872 5.159315 6.045366 3.047652 1.349146 7 N 7.604105 5.268629 5.338130 4.416495 2.190414 8 N 2.553794 5.229299 7.394498 2.727037 4.351489 9 N 9.344855 12.619545 13.023637 8.918789 10.073972 10 C 7.198372 5.800425 5.913192 3.990469 2.080810 11 C 6.559017 3.966087 5.036996 3.753282 1.344743 12 C 4.052468 3.005791 5.794369 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900310 2.441653 3.831605 15 C 3.744807 3.802998 5.648889 2.946806 5.025138 16 C 1.735294 4.200162 7.172790 2.922469 4.250481 17 C 1.714943 6.302271 9.520394 4.940307 5.874662 18 C 2.541743 6.310378 8.754561 4.026055 5.293261 19 C 8.184123 11.505259 12.134593 7.885954 9.077221 20 C 3.979970 7.583784 9.424358 4.683584 5.987950 21 C 4.700469 8.667719 10.763030 5.996161 6.959738 22 C 6.075080 9.888212 11.539874 6.874577 7.862183 23 C 6.759610 10.151808 11.112332 6.676525 7.915697 24 C 6.290313 9.249870 9.821360 5.529445 7.076587 25 C 4.973014 7.936104 8.907139 4.400268 6.065414 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647255 3.572698 28 C 7.602492 4.082157 1.346370 4.033694 4.571829 29 C 7.848440 3.620342 2.355929 4.946533 5.045918 30 C 6.926561 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622358 32 H 7.993137 6.874629 6.524440 4.708019 3.122810 33 H 6.729286 3.345981 4.853491 4.245973 2.133530 34 H 4.077172 4.769231 5.746973 0.978843 3.236520 35 H 2.858949 2.265102 6.244399 3.361204 4.105493 36 H 2.451057 7.214414 10.600127 6.001662 6.793045 37 H 4.426903 8.677645 11.295133 6.499863 7.202814 38 H 6.776671 10.749572 12.580431 7.893360 8.701747 39 H 7.115665 9.692852 9.658224 5.725042 7.416858 40 H 4.911200 7.321505 7.915053 3.567339 5.592951 41 H 6.561678 4.514852 2.593004 2.248524 3.694350 42 H 8.887260 4.508548 2.599745 5.991393 6.008600 43 H 7.368474 2.559787 4.514127 5.766984 5.365388 44 H 4.108777 2.313047 6.128048 3.364909 2.072401 45 H 3.472704 3.844660 6.735633 2.717751 2.046475 46 H 4.221850 4.646618 5.538242 2.604044 5.144141 47 H 3.518551 4.379327 6.626886 3.933248 5.938435 48 H 4.646063 3.475217 4.927560 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428496 6.389517 0.000000 9 N 9.081475 11.159237 7.616897 0.000000 10 C 1.321597 1.358164 5.708843 9.847144 0.000000 11 C 2.203400 1.322040 5.621472 11.238775 2.086609 12 C 2.430482 3.595003 3.343612 9.958936 3.466748 13 C 3.268456 4.342348 2.936242 9.932589 4.233655 14 C 4.599272 5.839086 2.466981 10.019225 5.691014 15 C 5.704413 6.833290 3.156345 10.327315 6.707198 16 C 4.710354 6.397646 1.304286 8.879956 5.967915 17 C 5.995938 8.001181 2.305011 7.760186 7.316406 18 C 5.206648 7.320442 1.376170 6.856125 6.510839 19 C 8.151986 10.289257 6.471223 1.163349 9.004560 20 C 5.574091 7.803859 2.454856 5.389471 6.796521 21 C 6.461062 8.718065 3.724407 4.831536 7.646989 22 C 7.173922 9.428367 4.867728 3.509041 8.249331 23 C 7.105576 9.309162 5.075066 2.592284 8.079761 24 C 6.307109 8.456205 4.238823 3.509309 7.275614 25 C 5.490987 7.664835 2.858262 4.832212 6.593758 26 C 3.957313 4.230377 4.394375 11.253219 4.541352 27 C 4.286085 4.257654 5.157090 11.402456 4.592481 28 C 5.350233 4.781222 6.512013 12.711424 5.402521 29 C 6.050883 5.254149 7.185998 13.809724 6.094636 30 C 5.823031 5.227650 6.663083 13.695344 6.055398 31 C 4.846139 4.735502 5.331357 12.482887 5.329151 32 H 2.100622 2.150663 6.334494 9.547313 1.081666 33 H 3.230931 2.150410 6.103762 12.181683 3.146733 34 H 3.242906 4.991484 1.871943 8.084203 4.357458 35 H 5.084451 6.085212 3.317764 10.924894 6.118982 36 H 6.859855 8.892857 3.349003 7.722092 8.169675 37 H 6.823182 9.041283 4.065996 5.637484 8.038945 38 H 7.994260 10.234679 5.828120 3.490079 9.040841 39 H 6.579736 8.605948 4.881072 3.490956 7.420503 40 H 5.109535 7.161726 2.511449 5.648274 6.179787 41 H 4.072312 4.328923 4.902364 10.586838 4.387584 42 H 6.988038 5.959694 8.262317 14.807603 6.902083 43 H 6.628143 5.917582 7.425747 14.614079 6.839494 44 H 3.262658 3.967569 4.052658 10.891565 4.125048 45 H 2.527292 4.201078 2.745478 9.134488 3.762569 46 H 5.591093 6.853019 2.959148 9.580233 6.575722 47 H 6.617680 7.836873 3.472865 10.541555 7.684959 48 H 6.028985 6.810041 4.157531 11.270975 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162682 4.732623 4.781309 3.914690 4.691849 18 C 6.619400 4.331680 4.226572 3.661959 4.345281 19 C 10.280575 8.883281 8.850658 8.888979 9.228019 20 C 7.320895 5.299314 5.225559 4.916103 5.463687 21 C 8.295157 6.323270 6.462103 6.129650 6.763751 22 C 9.166408 7.399287 7.522797 7.323880 7.871967 23 C 9.169149 7.597746 7.555081 7.514610 7.902887 24 C 8.297742 6.772573 6.532898 6.569573 6.831096 25 C 7.331485 5.582445 5.284263 5.209784 5.523496 26 C 3.187097 2.502823 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688138 28 C 4.185379 4.691567 3.804257 4.784198 4.697698 29 C 4.494177 5.048795 4.347016 5.135731 5.138188 30 C 4.200642 4.366721 3.844401 4.425720 4.666270 31 C 3.551998 3.092126 2.557077 3.118733 3.625108 32 H 3.131238 4.454018 5.157543 6.595788 7.552552 33 H 1.080664 2.847614 3.526468 4.801399 5.821328 34 H 4.364519 2.663456 1.921355 2.472201 3.049018 35 H 4.863110 2.745083 2.170146 1.093045 2.158209 36 H 8.081045 5.685922 5.840131 4.953269 5.697665 37 H 8.534655 6.468506 6.753650 6.299213 7.052496 38 H 9.997828 8.253947 8.482712 8.257844 8.857760 39 H 8.554443 7.242216 6.880404 7.045090 7.164564 40 H 6.798012 5.117195 4.578755 4.582202 4.735995 41 H 3.863593 3.802570 2.722949 3.875167 3.838188 42 H 5.318185 6.093941 5.431337 6.189491 6.109526 43 H 4.864064 5.049450 4.694523 5.099557 5.379666 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768983 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217397 5.715610 10.202073 6.705108 27 C 4.868783 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751140 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864786 8.201888 7.933822 12.641655 9.044852 31 C 4.514004 6.830157 6.574578 11.406429 7.713089 32 H 6.758569 7.926624 7.031016 8.800476 7.105347 33 H 5.676883 7.564077 7.156313 11.192958 8.008629 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942258 37 H 4.824474 2.746888 2.727970 4.584406 2.163211 38 H 6.862378 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110274 6.236283 9.646874 6.839745 42 H 7.644926 10.048575 9.603941 13.824428 10.567568 43 H 6.510080 8.765699 8.639045 13.542098 9.826069 44 H 3.359329 5.080105 4.953209 9.799762 6.063423 45 H 2.559073 3.872500 3.486166 8.044680 4.415589 46 H 2.756284 4.797774 4.168816 8.517946 5.050223 47 H 2.702939 4.532681 4.420995 9.432995 5.596843 48 H 3.435156 5.726847 5.396894 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999655 8.949206 7.849429 6.649568 27 C 8.626980 9.520586 9.268616 8.057428 6.989172 28 C 10.013277 10.904890 10.627494 9.395520 8.354359 29 C 10.780196 11.772945 11.622258 10.444066 9.319513 30 C 10.267450 11.363560 11.376865 10.291348 9.073675 31 C 8.911882 10.034641 10.110762 9.076605 7.823993 32 H 7.864963 8.296958 8.020517 7.270407 6.782707 33 H 9.012657 9.970480 10.030224 9.139673 8.091019 34 H 5.029850 5.920561 5.767980 4.661208 3.470836 35 H 6.797948 8.064095 8.383660 7.524506 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567894 7.305645 6.341113 42 H 11.858763 12.839052 12.658862 11.460859 10.359861 43 H 11.003291 12.152281 12.248394 11.207929 9.956686 44 H 7.008983 8.164313 8.484991 7.726777 6.498043 45 H 5.334329 6.431871 6.740043 6.042487 4.861837 46 H 6.414727 7.393661 7.255678 6.089227 4.861903 47 H 6.811130 7.960450 8.092359 7.110084 5.798263 48 H 7.818087 8.910455 8.888920 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507425 5.412379 6.187776 6.973118 7.047622 33 H 3.029319 3.508550 3.876010 3.858799 3.417021 34 H 3.192591 3.612345 4.998956 5.878806 5.632100 35 H 2.761857 4.048072 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272352 9.073395 10.446777 11.099615 10.461911 38 H 9.975268 10.539624 11.924916 12.764250 12.310569 39 H 8.075307 8.096909 9.379075 10.520104 10.510214 40 H 5.840338 6.067453 7.410485 8.422194 8.265181 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907887 4.960289 4.030877 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330040 3.685505 4.786105 5.491263 5.257752 47 H 4.009216 4.748967 5.679630 6.002488 5.433572 48 H 2.665096 3.207626 3.966956 4.283558 3.885970 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985352 4.936090 0.000000 35 H 2.822181 7.099966 4.713908 3.478382 0.000000 36 H 7.829332 8.731700 8.488275 5.171522 5.219350 37 H 9.082455 8.325337 9.186782 5.558728 6.815424 38 H 10.966861 9.045834 10.806692 6.942819 8.936759 39 H 9.374329 7.323541 9.420939 4.961557 8.060679 40 H 7.073806 6.435461 7.515652 2.703094 5.604248 41 H 3.371247 5.057694 4.093750 3.176215 4.531421 42 H 3.392062 7.730244 4.620851 6.934220 6.071497 43 H 2.137771 7.852083 3.940475 6.552809 4.572807 44 H 2.797306 5.163314 2.684335 3.641834 2.564978 45 H 4.096396 4.613536 3.793062 2.552806 3.055605 46 H 4.260121 7.310125 6.158563 2.615638 3.063795 47 H 4.433354 8.529827 6.745899 3.862468 2.517341 48 H 3.079647 7.765016 5.621521 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732026 9.991630 7.243310 5.377528 42 H 11.087154 12.184139 13.834839 11.494665 9.442917 43 H 9.714900 11.114548 13.068585 11.478569 9.188274 44 H 5.966019 7.011572 8.965270 8.253405 6.074693 45 H 4.771261 5.428249 7.243921 6.627380 4.575201 46 H 5.814012 6.860880 8.424759 6.308682 3.967765 47 H 5.432706 7.011870 8.900501 7.515370 5.117012 48 H 6.732086 8.111648 9.907447 8.018070 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956900 4.509779 0.000000 45 H 4.539672 7.164235 6.067643 1.773169 0.000000 46 H 3.523853 6.455181 6.092783 4.758806 4.400522 47 H 4.916989 6.925738 6.014434 4.911437 4.844900 48 H 3.563082 5.188446 4.586216 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680953407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136890248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000022 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1295 6. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2789 2670. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000060 -0.000003024 -0.000001983 2 9 -0.000000531 -0.000001573 -0.000000865 3 9 0.000002055 0.000002635 0.000001335 4 8 0.000000646 0.000000667 0.000000441 5 7 -0.000001917 0.000000901 0.000000658 6 7 -0.000002265 0.000001394 0.000001522 7 7 -0.000003107 0.000002236 0.000001876 8 7 0.000000432 -0.000000806 -0.000000833 9 7 0.000000157 0.000001949 0.000001263 10 6 -0.000002658 0.000002193 0.000001922 11 6 -0.000002317 0.000001098 0.000000969 12 6 -0.000001470 -0.000000290 0.000000092 13 6 0.000000036 -0.000000266 -0.000000083 14 6 0.000000749 -0.000001305 -0.000000859 15 6 0.000002289 -0.000001183 -0.000001195 16 6 0.000000281 -0.000001503 -0.000001165 17 6 -0.000000392 -0.000002529 -0.000001519 18 6 0.000000036 -0.000001466 -0.000000705 19 6 -0.000000009 0.000001455 0.000000777 20 6 0.000000057 -0.000000690 -0.000000516 21 6 -0.000000639 -0.000001115 -0.000000417 22 6 -0.000000705 -0.000000377 -0.000000136 23 6 0.000000138 0.000000670 0.000000399 24 6 0.000000796 0.000001104 0.000000615 25 6 0.000000823 0.000000402 0.000000161 26 6 0.000000545 0.000000163 0.000000008 27 6 0.000001161 0.000001270 0.000000571 28 6 0.000001500 0.000001596 0.000000663 29 6 0.000001151 0.000000828 0.000000388 30 6 0.000000437 -0.000000198 -0.000000249 31 6 0.000000181 -0.000000554 -0.000000404 32 1 -0.000003003 0.000003050 0.000002519 33 1 -0.000002210 0.000000634 0.000000941 34 1 0.000000531 0.000000514 0.000000120 35 1 0.000000406 -0.000001998 -0.000001325 36 1 -0.000000758 -0.000003161 -0.000001838 37 1 -0.000001332 -0.000001906 -0.000000961 38 1 -0.000001252 -0.000000703 -0.000000247 39 1 0.000001365 0.000001959 0.000000972 40 1 0.000001346 0.000000715 0.000000189 41 1 0.000001453 0.000001850 0.000000910 42 1 0.000001364 0.000001141 0.000000487 43 1 0.000000160 -0.000000810 -0.000000547 44 1 -0.000001814 -0.000001012 -0.000000285 45 1 -0.000001714 -0.000000658 -0.000000101 46 1 0.000002710 -0.000000431 -0.000000763 47 1 0.000002749 -0.000001903 -0.000001717 48 1 0.000002597 -0.000000962 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000050 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= -1.82D-11 DEPred=-6.51D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.60636354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355842D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13480 0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.290532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796723 2.824220 3 9 0 2.463626 9.476462 0.054184 4 8 0 1.049205 8.394202 4.507266 5 7 0 1.083070 11.159942 5.095574 6 7 0 2.108600 10.875457 5.924760 7 7 0 2.701072 12.489791 4.454106 8 7 0 -0.529423 7.361505 6.476581 9 7 0 3.815004 4.264356 11.912642 10 6 0 3.051118 11.699776 5.501938 11 6 0 1.454288 12.114816 4.224514 12 6 0 -0.144478 10.404091 5.144575 13 6 0 -0.084110 9.167657 4.204790 14 6 0 -1.387659 8.321993 4.372564 15 6 0 -1.376611 7.099728 3.447347 16 6 0 -1.519675 7.874213 5.800051 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035731 7.764611 19 6 0 3.016112 4.736565 11.211093 20 6 0 0.111776 6.450667 8.664174 21 6 0 -0.089859 6.417336 10.052411 22 6 0 0.857272 5.852907 10.892010 23 6 0 2.034553 5.316112 10.349396 24 6 0 2.251892 5.351141 8.964620 25 6 0 1.295184 5.914879 8.134210 26 6 0 0.062799 9.644541 2.768812 27 6 0 1.203583 9.323560 2.033317 28 6 0 1.350476 9.800566 0.738702 29 6 0 0.394059 10.599755 0.128395 30 6 0 -0.749456 10.926329 0.851611 31 6 0 -0.894098 10.448236 2.145014 32 1 0 4.024323 11.735881 5.972651 33 1 0 0.793138 12.501551 3.462181 34 1 0 0.850101 7.942046 5.352279 35 1 0 -2.242517 8.956705 4.125368 36 1 0 -2.739551 7.104382 8.979589 37 1 0 -0.985697 6.851878 10.484632 38 1 0 0.697482 5.832461 11.965093 39 1 0 3.163880 4.934783 8.549110 40 1 0 1.454612 5.937146 7.061527 41 1 0 1.972564 8.706198 2.480956 42 1 0 0.543252 10.955747 -0.885256 43 1 0 -1.529953 11.547876 0.425552 44 1 0 -0.974892 11.057115 4.874053 45 1 0 -0.276503 10.078923 6.177710 46 1 0 -0.498335 6.482905 3.651045 47 1 0 -2.273696 6.494706 3.601350 48 1 0 -1.346465 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241503 4.796020 0.000000 5 N 5.414209 3.858135 5.491416 2.827821 0.000000 6 N 5.917868 5.159318 6.045403 3.047661 1.349146 7 N 7.604109 5.268638 5.338150 4.416485 2.190414 8 N 2.553794 5.229300 7.394495 2.727037 4.351486 9 N 9.344855 12.619549 13.023644 8.918792 10.073976 10 C 7.198369 5.800432 5.913231 3.990470 2.080810 11 C 6.559026 3.966093 5.036995 3.753267 1.344743 12 C 4.052473 3.005788 5.794375 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985707 5.900305 2.441653 3.831605 15 C 3.744803 3.803000 5.648879 2.946808 5.025138 16 C 1.735293 4.200163 7.172786 2.922469 4.250479 17 C 1.714943 6.302275 9.520392 4.940308 5.874668 18 C 2.541743 6.310381 8.754561 4.026057 5.293263 19 C 8.184123 11.505263 12.134598 7.885957 9.077224 20 C 3.979970 7.583787 9.424359 4.683586 5.987953 21 C 4.700469 8.667732 10.763042 5.996173 6.959763 22 C 6.075080 9.888224 11.539887 6.874589 7.862206 23 C 6.759611 10.151812 11.112335 6.676528 7.915700 24 C 6.290315 9.249865 9.821353 5.529437 7.076569 25 C 4.973016 7.936098 8.907129 4.400257 6.065392 26 C 5.254804 2.375982 3.627867 2.357661 2.958245 27 C 6.423555 3.626439 2.351181 2.647256 3.572707 28 C 7.602490 4.082157 1.346369 4.033696 4.571842 29 C 7.848438 3.620342 2.355929 4.946534 5.045930 30 C 6.926561 2.346919 3.614125 4.796944 4.628601 31 C 5.593915 1.355657 4.073110 3.684525 3.622364 32 H 7.993130 6.874637 6.524492 4.708024 3.122810 33 H 6.729299 3.345987 4.853467 4.245950 2.133530 34 H 4.077171 4.769229 5.746974 0.978843 3.236514 35 H 2.858949 2.265104 6.244394 3.361204 4.105493 36 H 2.451056 7.214417 10.600126 6.001665 6.793053 37 H 4.426902 8.677667 11.295154 6.499883 7.202857 38 H 6.776670 10.749590 12.580451 7.893377 8.701782 39 H 7.115666 9.692840 9.658207 5.725026 7.416824 40 H 4.911203 7.321489 7.915031 3.567313 5.592907 41 H 6.561676 4.514852 2.593004 2.248526 3.694359 42 H 8.887258 4.508549 2.599744 5.991394 6.008613 43 H 7.368475 2.559788 4.514127 5.766984 5.365397 44 H 4.108788 2.313043 6.128051 3.364909 2.072402 45 H 3.472707 3.844655 6.735639 2.717751 2.046474 46 H 4.221846 4.646620 5.538230 2.604045 5.144140 47 H 3.518544 4.379329 6.626875 3.933248 5.938435 48 H 4.646059 3.475219 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389508 0.000000 9 N 9.081476 11.159229 7.616898 0.000000 10 C 1.321597 1.358164 5.708835 9.847138 0.000000 11 C 2.203400 1.322040 5.621466 11.238773 2.086609 12 C 2.430481 3.595003 3.343614 9.958945 3.466748 13 C 3.268464 4.342346 2.936243 9.932594 4.233660 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704420 6.833289 3.156345 10.327315 6.707203 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995934 8.001184 2.305011 7.760187 7.316402 18 C 5.206644 7.320439 1.376170 6.856126 6.510833 19 C 8.151987 10.289249 6.471224 1.163349 9.004554 20 C 5.574089 7.803854 2.454857 5.389471 6.796515 21 C 6.461081 8.718086 3.724410 4.831535 7.647007 22 C 7.173940 9.428385 4.867731 3.509040 8.249346 23 C 7.105576 9.309155 5.075067 2.592284 8.079754 24 C 6.307087 8.456171 4.238822 3.509310 7.275582 25 C 5.490961 7.664800 2.858260 4.832212 6.593724 26 C 3.957331 4.230383 4.394375 11.253224 4.541368 27 C 4.286114 4.257664 5.157089 11.402462 4.592507 28 C 5.350265 4.781240 6.512011 12.711430 5.402554 29 C 6.050910 5.254171 7.185997 13.809730 6.094668 30 C 5.823051 5.227669 6.663083 13.695349 6.055421 31 C 4.846153 4.735514 5.331357 12.482892 5.329167 32 H 2.100622 2.150663 6.334485 9.547303 1.081666 33 H 3.230931 2.150410 6.103757 12.181681 3.146732 34 H 3.242909 4.991472 1.871942 8.084208 4.357454 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859851 8.892862 3.349004 7.722094 8.169672 37 H 6.823217 9.041326 4.066002 5.637483 8.038981 38 H 7.994290 10.234712 5.828124 3.490079 9.040871 39 H 6.579699 8.605893 4.881070 3.490957 7.420451 40 H 5.109488 7.161666 2.511445 5.648274 6.179730 41 H 4.072344 4.328928 4.902362 10.586843 4.387610 42 H 6.988067 5.959720 8.262316 14.807609 6.902117 43 H 6.628160 5.917602 7.425747 14.614084 6.839516 44 H 3.262654 3.967572 4.052662 10.891576 4.125047 45 H 2.527285 4.201077 2.745479 9.134499 3.762565 46 H 5.591101 6.853013 2.959149 9.580232 6.575726 47 H 6.617684 7.836871 3.472864 10.541551 7.684962 48 H 6.028996 6.810042 4.157532 11.270975 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162691 4.732632 4.781312 3.914690 4.691845 18 C 6.619401 4.331687 4.226575 3.661960 4.345279 19 C 10.280573 8.883290 8.850663 8.888981 9.228018 20 C 7.320895 5.299321 5.225563 4.916104 5.463685 21 C 8.295182 6.323295 6.462118 6.129655 6.763746 22 C 9.166430 7.399311 7.522810 7.323884 7.871963 23 C 9.169147 7.597755 7.555085 7.514611 7.902886 24 C 8.297715 6.772565 6.532892 6.569572 6.831098 25 C 7.331457 5.582435 5.284255 5.209782 5.523499 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558756 2.529379 3.631770 3.688131 28 C 4.185380 4.691571 3.804258 4.784194 4.697690 29 C 4.494183 5.048799 4.347016 5.135727 5.138181 30 C 4.200650 4.366723 3.844402 4.425718 4.666266 31 C 3.552003 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157550 6.595791 7.552559 33 H 1.080664 2.847615 3.526455 4.801394 5.821316 34 H 4.364505 2.663456 1.921355 2.472200 3.049018 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081056 5.685932 5.840135 4.953269 5.697660 37 H 8.534701 6.468545 6.753673 6.299221 7.052490 38 H 9.997865 8.253979 8.482730 8.257849 8.857755 39 H 8.554397 7.242198 6.880391 7.045086 7.164568 40 H 6.797959 5.117167 4.578735 4.582196 4.736002 41 H 3.863584 3.802575 2.722950 3.875163 3.838180 42 H 5.318193 6.093944 5.431337 6.189487 6.109518 43 H 4.864075 5.049451 4.694523 5.099556 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988324 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202078 6.705111 27 C 4.868780 7.214311 6.515927 10.419087 7.308476 28 C 6.129098 8.515565 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809308 9.494953 30 C 5.864785 8.201889 7.933824 12.641659 9.044855 31 C 4.514004 6.830159 6.574580 11.406434 7.713092 32 H 6.758563 7.926616 7.031006 8.800465 7.105336 33 H 5.676882 7.564091 7.156317 11.192956 8.008632 34 H 2.412662 4.131635 3.108426 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236284 9.646879 6.839746 42 H 7.644923 10.048575 9.603941 13.824433 10.567570 43 H 6.510080 8.765701 8.639047 13.542103 9.826072 44 H 3.359334 5.080118 4.953219 9.799773 6.063434 45 H 2.559072 3.872509 3.486173 8.044691 4.415598 46 H 2.756284 4.797770 4.168814 8.517944 5.050221 47 H 2.702938 4.532673 4.420990 9.432991 5.596838 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967997 8.999668 8.949210 7.849423 6.649559 27 C 8.626993 9.520599 9.268620 8.057421 6.989163 28 C 10.013290 10.904903 10.627498 9.395512 8.354349 29 C 10.780209 11.772958 11.622262 10.444059 9.319505 30 C 10.267464 11.363573 11.376870 10.291342 9.073667 31 C 8.911896 10.034654 10.110766 9.076600 7.823986 32 H 7.864976 8.296969 8.020506 7.270371 6.782669 33 H 9.012685 9.970504 10.030223 9.139648 8.090992 34 H 5.029861 5.920572 5.767983 4.661203 3.470827 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951591 8.567898 7.305637 6.341103 42 H 11.858776 12.839065 12.658866 11.460852 10.359852 43 H 11.003305 12.152294 12.248398 11.207924 9.956679 44 H 7.009010 8.164338 8.485002 7.726772 6.498035 45 H 5.334357 6.431896 6.740053 6.042481 4.861827 46 H 6.414721 7.393656 7.255676 6.089230 4.861906 47 H 6.811118 7.960439 8.092356 7.110088 5.798269 48 H 7.818085 8.910453 8.888920 7.764451 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412413 6.187820 6.973157 7.047651 33 H 3.029301 3.508525 3.875988 3.858785 3.417016 34 H 3.192591 3.612346 4.998956 5.878806 5.632099 35 H 2.761855 4.048069 5.009112 5.062306 4.101967 36 H 7.271817 8.289979 9.586968 10.019021 9.199553 37 H 8.272375 9.073416 10.446799 11.099638 10.461933 38 H 9.975287 10.539643 11.924936 12.764269 12.310589 39 H 8.075293 8.096894 9.379059 10.520089 10.510200 40 H 5.840318 6.067430 7.410463 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960290 4.030877 45 H 3.453172 4.465112 5.683955 6.108611 5.413789 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009213 4.748960 5.679621 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985351 4.936072 0.000000 35 H 2.822180 7.099968 4.713911 3.478380 0.000000 36 H 7.829334 8.731692 8.488293 5.171524 5.219350 37 H 9.082478 8.325368 9.186832 5.558746 6.815433 38 H 10.966880 9.045860 10.806730 6.942834 8.936766 39 H 9.374316 7.323485 9.420894 4.961545 8.060675 40 H 7.073788 6.435402 7.515601 2.703070 5.604242 41 H 3.371247 5.057729 4.093722 3.176216 4.531418 42 H 3.392061 7.730288 4.620840 6.934220 6.071493 43 H 2.137772 7.852110 3.940478 6.552809 4.572806 44 H 2.797305 5.163312 2.684345 3.641834 2.564981 45 H 4.096395 4.613530 3.793067 2.552806 3.055600 46 H 4.260119 7.310133 6.158545 2.615640 3.063795 47 H 4.433352 8.529831 6.745890 3.862467 2.517341 48 H 3.079645 7.765030 5.621507 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757353 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991649 7.243294 5.377504 42 H 11.087154 12.184161 13.834859 11.494650 9.442897 43 H 9.714902 11.114571 13.068605 11.478556 9.188258 44 H 5.966033 7.011614 8.965304 8.253389 6.074670 45 H 4.771271 5.428292 7.243955 6.627364 4.575174 46 H 5.814007 6.860873 8.424752 6.308688 3.967775 47 H 5.432696 7.011853 8.900486 7.515379 5.117028 48 H 6.732081 8.111645 9.907444 8.018072 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956902 4.509779 0.000000 45 H 4.539677 7.164238 6.067642 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758809 4.400522 47 H 4.916981 6.925729 6.014431 4.911440 4.844897 48 H 3.563075 5.188436 4.586212 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676058000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131995184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000029 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3194 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000363 -0.000002999 -0.000001822 2 9 -0.000000477 -0.000001606 -0.000000979 3 9 0.000002168 0.000002630 0.000001261 4 8 0.000000618 0.000000853 0.000000234 5 7 -0.000002164 0.000000689 0.000000734 6 7 -0.000002097 0.000001382 0.000001231 7 7 -0.000002730 0.000002055 0.000001721 8 7 0.000000429 -0.000000979 -0.000000411 9 7 0.000000084 0.000001990 0.000001189 10 6 -0.000002768 0.000002366 0.000002125 11 6 -0.000002419 0.000001211 0.000001387 12 6 -0.000001425 -0.000000503 -0.000000047 13 6 0.000000258 -0.000000057 -0.000000155 14 6 0.000000745 -0.000001307 -0.000001008 15 6 0.000002305 -0.000001076 -0.000001063 16 6 0.000000387 -0.000001755 -0.000001050 17 6 -0.000000325 -0.000002557 -0.000001653 18 6 0.000000073 -0.000001357 -0.000001002 19 6 0.000000342 0.000001269 0.000001069 20 6 0.000000000 -0.000000658 -0.000000376 21 6 -0.000000758 -0.000000993 -0.000000767 22 6 -0.000000674 -0.000000379 -0.000000086 23 6 -0.000000062 0.000000761 0.000000440 24 6 0.000000784 0.000001097 0.000000371 25 6 0.000000669 0.000000421 0.000000105 26 6 0.000000473 0.000000194 0.000000064 27 6 0.000001252 0.000001249 0.000000543 28 6 0.000001365 0.000001594 0.000000859 29 6 0.000001133 0.000000875 0.000000317 30 6 0.000000520 -0.000000238 -0.000000236 31 6 0.000000076 -0.000000489 -0.000000324 32 1 -0.000002979 0.000003061 0.000002454 33 1 -0.000002320 0.000000718 0.000000841 34 1 0.000000572 0.000000370 0.000000296 35 1 0.000000303 -0.000001961 -0.000001341 36 1 -0.000000632 -0.000003137 -0.000001896 37 1 -0.000001269 -0.000001866 -0.000000975 38 1 -0.000001206 -0.000000676 -0.000000176 39 1 0.000001399 0.000001892 0.000001003 40 1 0.000001311 0.000000700 0.000000240 41 1 0.000001450 0.000001839 0.000000924 42 1 0.000001359 0.000001148 0.000000502 43 1 0.000000142 -0.000000815 -0.000000538 44 1 -0.000001862 -0.000001026 -0.000000375 45 1 -0.000001700 -0.000000585 -0.000000059 46 1 0.000002714 -0.000000433 -0.000000762 47 1 0.000002703 -0.000001960 -0.000001726 48 1 0.000002597 -0.000000952 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 4.50D-11 DEPred=-1.29D-11 R=-3.49D+00 Trust test=-3.49D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.87676516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 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 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.435114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014386 10.796714 2.824218 3 9 0 2.463644 9.476483 0.054199 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083063 11.159942 5.095572 6 7 0 2.108609 10.875450 5.924736 7 7 0 2.701047 12.489809 4.454096 8 7 0 -0.529425 7.361495 6.476579 9 7 0 3.815002 4.264355 11.912643 10 6 0 3.051115 11.699781 5.501911 11 6 0 1.454261 12.114832 4.224521 12 6 0 -0.144480 10.404083 5.144578 13 6 0 -0.084109 9.167651 4.204792 14 6 0 -1.387659 8.321986 4.372562 15 6 0 -1.376608 7.099723 3.447344 16 6 0 -1.519676 7.874205 5.800048 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035727 7.764610 19 6 0 3.016110 4.736564 11.211094 20 6 0 0.111774 6.450664 8.664173 21 6 0 -0.089846 6.417365 10.052414 22 6 0 0.857285 5.852936 10.892013 23 6 0 2.034550 5.316110 10.349397 24 6 0 2.251874 5.351108 8.964618 25 6 0 1.295167 5.914845 8.134207 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203592 9.323567 2.033325 28 6 0 1.350490 9.800579 0.738714 29 6 0 0.394072 10.599767 0.128405 30 6 0 -0.749448 10.926333 0.851617 31 6 0 -0.894095 10.448235 2.145017 32 1 0 4.024328 11.735883 5.972607 33 1 0 0.793096 12.501576 3.462205 34 1 0 0.850102 7.942037 5.352279 35 1 0 -2.242517 8.956697 4.125365 36 1 0 -2.739548 7.104385 8.979592 37 1 0 -0.985671 6.851932 10.484635 38 1 0 0.697507 5.832516 11.965098 39 1 0 3.163851 4.934725 8.549106 40 1 0 1.454583 5.937089 7.061521 41 1 0 1.972573 8.706205 2.480965 42 1 0 0.543269 10.955765 -0.885244 43 1 0 -1.529945 11.547879 0.425557 44 1 0 -0.974898 11.057102 4.874060 45 1 0 -0.276499 10.078914 6.177714 46 1 0 -0.498332 6.482899 3.651043 47 1 0 -2.273693 6.494699 3.601344 48 1 0 -1.346459 7.412720 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414206 3.858130 5.491400 2.827827 0.000000 6 N 5.917877 5.159312 6.045359 3.047652 1.349146 7 N 7.604106 5.268623 5.338125 4.416499 2.190414 8 N 2.553794 5.229300 7.394498 2.727037 4.351493 9 N 9.344855 12.619546 13.023637 8.918789 10.073980 10 C 7.198376 5.800420 5.913183 3.990471 2.080810 11 C 6.559017 3.966081 5.036995 3.753286 1.344743 12 C 4.052468 3.005791 5.794369 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900310 2.441653 3.831606 15 C 3.744807 3.802998 5.648890 2.946806 5.025138 16 C 1.735294 4.200162 7.172790 2.922469 4.250483 17 C 1.714943 6.302271 9.520394 4.940307 5.874666 18 C 2.541743 6.310378 8.754561 4.026056 5.293265 19 C 8.184123 11.505260 12.134593 7.885955 9.077229 20 C 3.979970 7.583784 9.424358 4.683584 5.987956 21 C 4.700469 8.667720 10.763029 5.996161 6.959744 22 C 6.075080 9.888213 11.539874 6.874577 7.862190 23 C 6.759610 10.151809 11.112332 6.676525 7.915705 24 C 6.290313 9.249871 9.821360 5.529445 7.076595 25 C 4.973014 7.936105 8.907139 4.400268 6.065421 26 C 5.254804 2.375982 3.627868 2.357661 2.958237 27 C 6.423556 3.626439 2.351181 2.647255 3.572696 28 C 7.602492 4.082157 1.346370 4.033694 4.571826 29 C 7.848440 3.620342 2.355929 4.946533 5.045914 30 C 6.926561 2.346919 3.614125 4.796943 4.628587 31 C 5.593914 1.355657 4.073110 3.684525 3.622354 32 H 7.993142 6.874624 6.524429 4.708020 3.122810 33 H 6.729282 3.345974 4.853496 4.245978 2.133529 34 H 4.077172 4.769231 5.746972 0.978844 3.236523 35 H 2.858949 2.265102 6.244399 3.361204 4.105492 36 H 2.451057 7.214414 10.600127 6.001663 6.793049 37 H 4.426903 8.677646 11.295133 6.499863 7.202819 38 H 6.776671 10.749573 12.580431 7.893360 8.701754 39 H 7.115664 9.692853 9.658224 5.725043 7.416866 40 H 4.911199 7.321505 7.915053 3.567340 5.592958 41 H 6.561678 4.514852 2.593004 2.248523 3.694350 42 H 8.887261 4.508548 2.599744 5.991393 6.008596 43 H 7.368474 2.559787 4.514127 5.766984 5.365384 44 H 4.108774 2.313047 6.128049 3.364909 2.072401 45 H 3.472707 3.844662 6.735632 2.717750 2.046475 46 H 4.221850 4.646618 5.538242 2.604043 5.144142 47 H 3.518552 4.379326 6.626887 3.933247 5.938435 48 H 4.646063 3.475216 4.927561 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428503 6.389522 0.000000 9 N 9.081486 11.159253 7.616897 0.000000 10 C 1.321597 1.358164 5.708850 9.847160 0.000000 11 C 2.203400 1.322040 5.621476 11.238786 2.086609 12 C 2.430482 3.595002 3.343613 9.958939 3.466749 13 C 3.268455 4.342348 2.936243 9.932590 4.233655 14 C 4.599273 5.839085 2.466980 10.019225 5.691014 15 C 5.704413 6.833290 3.156344 10.327314 6.707198 16 C 4.710359 6.397648 1.304286 8.879956 5.967919 17 C 5.995946 8.001186 2.305011 7.760186 7.316413 18 C 5.206656 7.320448 1.376170 6.856125 6.510847 19 C 8.151998 10.289272 6.471223 1.163349 9.004576 20 C 5.574101 7.803869 2.454856 5.389471 6.796533 21 C 6.461072 8.718075 3.724407 4.831536 7.647001 22 C 7.173933 9.428379 4.867728 3.509041 8.249345 23 C 7.105587 9.309176 5.075066 2.592284 8.079776 24 C 6.307120 8.456218 4.238823 3.509310 7.275629 25 C 5.490997 7.664846 2.858262 4.832212 6.593771 26 C 3.957309 4.230374 4.394375 11.253220 4.541348 27 C 4.286080 4.257651 5.157090 11.402457 4.592475 28 C 5.350226 4.781216 6.512013 12.711424 5.402513 29 C 6.050876 5.254141 7.185998 13.809725 6.094627 30 C 5.823025 5.227641 6.663083 13.695345 6.055389 31 C 4.846135 4.735495 5.331358 12.482888 5.329145 32 H 2.100622 2.150663 6.334503 9.547334 1.081666 33 H 3.230931 2.150410 6.103764 12.181692 3.146732 34 H 3.242909 4.991489 1.871944 8.084204 4.357464 35 H 5.084452 6.085209 3.317764 10.924894 6.118981 36 H 6.859862 8.892862 3.349003 7.722092 8.169682 37 H 6.823191 9.041291 4.065996 5.637484 8.038956 38 H 7.994271 10.234691 5.828120 3.490080 9.040855 39 H 6.579747 8.605962 4.881072 3.490956 7.420517 40 H 5.109544 7.161737 2.511449 5.648274 6.179799 41 H 4.072308 4.328923 4.902364 10.586838 4.387581 42 H 6.988031 5.959685 8.262317 14.807604 6.902072 43 H 6.628138 5.917572 7.425747 14.614080 6.839485 44 H 3.262658 3.967568 4.052657 10.891567 4.125048 45 H 2.527293 4.201078 2.745479 9.134489 3.762570 46 H 5.591093 6.853020 2.959147 9.580231 6.575723 47 H 6.617681 7.836872 3.472864 10.541553 7.684960 48 H 6.028983 6.810039 4.157530 11.270974 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162684 4.732624 4.781309 3.914690 4.691849 18 C 6.619404 4.331681 4.226572 3.661959 4.345280 19 C 10.280585 8.883283 8.850659 8.888979 9.228018 20 C 7.320901 5.299315 5.225559 4.916103 5.463686 21 C 8.295163 6.323271 6.462104 6.129650 6.763750 22 C 9.166416 7.399289 7.522798 7.323880 7.871966 23 C 9.169158 7.597748 7.555081 7.514609 7.902886 24 C 8.297751 6.772575 6.532898 6.569573 6.831094 25 C 7.331493 5.582447 5.284264 5.209784 5.523495 26 C 3.187096 2.502822 1.520208 2.534756 3.001399 27 C 3.557434 3.558751 2.529378 3.631773 3.688138 28 C 4.185378 4.691566 3.804257 4.784198 4.697698 29 C 4.494173 5.048795 4.347016 5.135731 5.138188 30 C 4.200636 4.366721 3.844402 4.425720 4.666270 31 C 3.551994 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595790 7.552552 33 H 1.080664 2.847614 3.526469 4.801398 5.821328 34 H 4.364524 2.663457 1.921355 2.472201 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081047 5.685923 5.840131 4.953269 5.697665 37 H 8.534659 6.468507 6.753650 6.299213 7.052495 38 H 9.997836 8.253948 8.482712 8.257844 8.857760 39 H 8.554453 7.242219 6.880404 7.045090 7.164562 40 H 6.798020 5.117197 4.578756 4.582201 4.735993 41 H 3.863596 3.802570 2.722949 3.875167 3.838188 42 H 5.318180 6.093940 5.431337 6.189491 6.109526 43 H 4.864057 5.049450 4.694523 5.099557 5.379666 44 H 2.727913 1.090509 2.193502 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768982 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760433 2.481917 3.717154 1.402991 26 C 3.850545 6.217397 5.715610 10.202074 6.705108 27 C 4.868783 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809304 9.494951 30 C 5.864786 8.201888 7.933823 12.641656 9.044853 31 C 4.514005 6.830157 6.574578 11.406430 7.713089 32 H 6.758574 7.926633 7.031026 8.800496 7.105361 33 H 5.676882 7.564077 7.156314 11.192966 8.008633 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215517 6.611641 2.942258 37 H 4.824474 2.746888 2.727970 4.584406 2.163211 38 H 6.862378 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026871 2.681381 4.593320 2.152995 41 H 4.889207 7.110274 6.236283 9.646875 6.839745 42 H 7.644926 10.048575 9.603941 13.824428 10.567568 43 H 6.510081 8.765699 8.639045 13.542099 9.826070 44 H 3.359327 5.080103 4.953208 9.799764 6.063423 45 H 2.559075 3.872503 3.486168 8.044682 4.415590 46 H 2.756284 4.797774 4.168816 8.517944 5.050222 47 H 2.702939 4.532680 4.420994 9.432993 5.596842 48 H 3.435156 5.726847 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999655 8.949206 7.849430 6.649568 27 C 8.626980 9.520586 9.268617 8.057428 6.989172 28 C 10.013277 10.904890 10.627494 9.395520 8.354359 29 C 10.780196 11.772946 11.622258 10.444066 9.319514 30 C 10.267450 11.363561 11.376866 10.291349 9.073675 31 C 8.911882 10.034642 10.110762 9.076606 7.823994 32 H 7.864978 8.296975 8.020536 7.270425 6.782722 33 H 9.012661 9.970486 10.030231 9.139681 8.091026 34 H 5.029850 5.920561 5.767980 4.661209 3.470837 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940046 4.261536 5.278855 5.290417 4.290525 37 H 1.085434 2.135518 3.390985 3.878740 3.406591 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150525 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567894 7.305645 6.341113 42 H 11.858763 12.839052 12.658862 11.460859 10.359861 43 H 11.003292 12.152282 12.248395 11.207930 9.956687 44 H 7.008982 8.164313 8.484992 7.726778 6.498043 45 H 5.334330 6.431872 6.740044 6.042488 4.861838 46 H 6.414726 7.393660 7.255676 6.089225 4.861901 47 H 6.811129 7.960448 8.092358 7.110082 5.798261 48 H 7.818086 8.910454 8.888919 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507420 5.412372 6.187766 6.973107 7.047613 33 H 3.029320 3.508554 3.876013 3.858798 3.417017 34 H 3.192591 3.612345 4.998955 5.878806 5.632100 35 H 2.761857 4.048073 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272352 9.073394 10.446777 11.099615 10.461911 38 H 9.975269 10.539624 11.924916 12.764250 12.310570 39 H 8.075308 8.096910 9.379075 10.520104 10.510215 40 H 5.840339 6.067453 7.410485 8.422194 8.265181 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960290 4.030878 45 H 3.453172 4.465107 5.683950 6.108609 5.413789 46 H 3.330039 3.685505 4.786105 5.491263 5.257751 47 H 4.009215 4.748967 5.679630 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363911 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985357 4.936094 0.000000 35 H 2.822181 7.099966 4.713904 3.478382 0.000000 36 H 7.829332 8.731710 8.488274 5.171522 5.219350 37 H 9.082456 8.325350 9.186784 5.558728 6.815424 38 H 10.966862 9.045852 10.806697 6.942819 8.936759 39 H 9.374330 7.323559 9.420948 4.961558 8.060679 40 H 7.073806 6.435475 7.515659 2.703095 5.604247 41 H 3.371247 5.057688 4.093756 3.176215 4.531421 42 H 3.392062 7.730231 4.620851 6.934219 6.071497 43 H 2.137771 7.852074 3.940469 6.552809 4.572807 44 H 2.797307 5.163314 2.684333 3.641834 2.564976 45 H 4.096397 4.613537 3.793061 2.552806 3.055607 46 H 4.260120 7.310127 6.158564 2.615638 3.063795 47 H 4.433353 8.529828 6.745897 3.862467 2.517341 48 H 3.079646 7.765014 5.621520 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462534 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732025 9.991630 7.243310 5.377529 42 H 11.087155 12.184139 13.834839 11.494665 9.442917 43 H 9.714900 11.114549 13.068586 11.478570 9.188274 44 H 5.966017 7.011571 8.965271 8.253406 6.074693 45 H 4.771263 5.428250 7.243922 6.627382 4.575202 46 H 5.814011 6.860879 8.424758 6.308680 3.967763 47 H 5.432705 7.011869 8.900500 7.515368 5.117010 48 H 6.732085 8.111647 9.907446 8.018068 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509780 0.000000 45 H 4.539671 7.164235 6.067644 1.773169 0.000000 46 H 3.523853 6.455181 6.092783 4.758804 4.400523 47 H 4.916989 6.925738 6.014433 4.911435 4.844901 48 H 3.563082 5.188446 4.586216 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679902603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135839385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000028 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2352 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000075 -0.000003029 -0.000001949 2 9 -0.000000524 -0.000001583 -0.000000863 3 9 0.000002060 0.000002635 0.000001330 4 8 0.000000624 0.000000645 0.000000537 5 7 -0.000001955 0.000000661 0.000000899 6 7 -0.000002414 0.000001507 0.000001358 7 7 -0.000002879 0.000002322 0.000002040 8 7 0.000000424 -0.000000793 -0.000000889 9 7 0.000000145 0.000001958 0.000001252 10 6 -0.000002659 0.000002207 0.000001794 11 6 -0.000002302 0.000001024 0.000000970 12 6 -0.000001433 -0.000000215 0.000000103 13 6 0.000000017 -0.000000252 -0.000000110 14 6 0.000000757 -0.000001276 -0.000000908 15 6 0.000002290 -0.000001223 -0.000001227 16 6 0.000000383 -0.000001501 -0.000001137 17 6 -0.000000426 -0.000002550 -0.000001437 18 6 -0.000000019 -0.000001406 -0.000000826 19 6 -0.000000033 0.000001464 0.000000764 20 6 0.000000050 -0.000000704 -0.000000489 21 6 -0.000000641 -0.000001127 -0.000000345 22 6 -0.000000722 -0.000000367 -0.000000131 23 6 0.000000177 0.000000656 0.000000378 24 6 0.000000820 0.000001088 0.000000659 25 6 0.000000858 0.000000398 0.000000132 26 6 0.000000513 0.000000178 -0.000000035 27 6 0.000001076 0.000001278 0.000000656 28 6 0.000001602 0.000001562 0.000000625 29 6 0.000001092 0.000000862 0.000000379 30 6 0.000000376 -0.000000194 -0.000000194 31 6 0.000000270 -0.000000597 -0.000000401 32 1 -0.000003022 0.000003047 0.000002508 33 1 -0.000002287 0.000000681 0.000000849 34 1 0.000000543 0.000000539 0.000000073 35 1 0.000000404 -0.000002003 -0.000001315 36 1 -0.000000765 -0.000003152 -0.000001859 37 1 -0.000001316 -0.000001905 -0.000000962 38 1 -0.000001247 -0.000000695 -0.000000241 39 1 0.000001362 0.000001952 0.000000969 40 1 0.000001345 0.000000705 0.000000192 41 1 0.000001460 0.000001851 0.000000902 42 1 0.000001377 0.000001148 0.000000459 43 1 0.000000168 -0.000000810 -0.000000554 44 1 -0.000001803 -0.000001019 -0.000000267 45 1 -0.000001713 -0.000000673 -0.000000140 46 1 0.000002700 -0.000000427 -0.000000764 47 1 0.000002749 -0.000001899 -0.000001714 48 1 0.000002595 -0.000000968 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001347 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 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= 5.00D-12 DEPred=-1.44D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.69947790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 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D102 0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-1.045625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706261 2 9 0 -2.014386 10.796721 2.824220 3 9 0 2.463628 9.476466 0.054186 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083069 11.159941 5.095574 6 7 0 2.108600 10.875455 5.924759 7 7 0 2.701070 12.489792 4.454107 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815004 4.264357 11.912642 10 6 0 3.051118 11.699775 5.501937 11 6 0 1.454286 12.114817 4.224516 12 6 0 -0.144479 10.404090 5.144575 13 6 0 -0.084110 9.167656 4.204790 14 6 0 -1.387659 8.321991 4.372563 15 6 0 -1.376611 7.099727 3.447346 16 6 0 -1.519675 7.874212 5.800050 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016112 4.736566 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089856 6.417342 10.052412 22 6 0 0.857274 5.852913 10.892010 23 6 0 2.034553 5.316113 10.349396 24 6 0 2.251889 5.351136 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323561 2.033317 28 6 0 1.350478 9.800569 0.738704 29 6 0 0.394060 10.599758 0.128396 30 6 0 -0.749456 10.926330 0.851612 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024323 11.735879 5.972649 33 1 0 0.793135 12.501554 3.462185 34 1 0 0.850101 7.942045 5.352279 35 1 0 -2.242517 8.956703 4.125367 36 1 0 -2.739550 7.104383 8.979589 37 1 0 -0.985692 6.851889 10.484632 38 1 0 0.697487 5.832473 11.965094 39 1 0 3.163875 4.934773 8.549109 40 1 0 1.454607 5.937135 7.061525 41 1 0 1.972565 8.706199 2.480956 42 1 0 0.543253 10.955751 -0.885254 43 1 0 -1.529952 11.547877 0.425553 44 1 0 -0.974893 11.057114 4.874053 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498334 6.482904 3.651044 47 1 0 -2.273696 6.494704 3.601349 48 1 0 -1.346464 7.412723 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414208 3.858135 5.491414 2.827821 0.000000 6 N 5.917867 5.159318 6.045398 3.047659 1.349146 7 N 7.604108 5.268638 5.338147 4.416486 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351486 9 N 9.344855 12.619548 13.023643 8.918792 10.073974 10 C 7.198369 5.800431 5.913226 3.990469 2.080810 11 C 6.559024 3.966093 5.036995 3.753268 1.344743 12 C 4.052472 3.005788 5.794374 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744804 3.803000 5.648881 2.946808 5.025138 16 C 1.735293 4.200162 7.172787 2.922469 4.250479 17 C 1.714943 6.302273 9.520393 4.940308 5.874666 18 C 2.541743 6.310379 8.754561 4.026056 5.293262 19 C 8.184123 11.505261 12.134598 7.885957 9.077223 20 C 3.979970 7.583786 9.424359 4.683585 5.987952 21 C 4.700469 8.667729 10.763040 5.996171 6.959757 22 C 6.075080 9.888221 11.539885 6.874586 7.862200 23 C 6.759611 10.151810 11.112335 6.676527 7.915699 24 C 6.290315 9.249865 9.821355 5.529438 7.076571 25 C 4.973016 7.936098 8.907131 4.400259 6.065396 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572706 28 C 7.602490 4.082157 1.346369 4.033696 4.571840 29 C 7.848438 3.620342 2.355929 4.946534 5.045929 30 C 6.926561 2.346919 3.614125 4.796944 4.628600 31 C 5.593915 1.355657 4.073110 3.684525 3.622363 32 H 7.993130 6.874636 6.524486 4.708023 3.122810 33 H 6.729297 3.345987 4.853469 4.245953 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236514 35 H 2.858949 2.265103 6.244395 3.361204 4.105493 36 H 2.451056 7.214416 10.600126 6.001664 6.793051 37 H 4.426902 8.677662 11.295150 6.499879 7.202848 38 H 6.776670 10.749585 12.580448 7.893373 8.701775 39 H 7.115666 9.692842 9.658211 5.725029 7.416830 40 H 4.911202 7.321492 7.915036 3.567318 5.592915 41 H 6.561676 4.514852 2.593004 2.248526 3.694357 42 H 8.887258 4.508549 2.599744 5.991394 6.008611 43 H 7.368474 2.559788 4.514127 5.766984 5.365396 44 H 4.108787 2.313043 6.128050 3.364909 2.072402 45 H 3.472706 3.844654 6.735638 2.717751 2.046474 46 H 4.221846 4.646619 5.538233 2.604045 5.144140 47 H 3.518545 4.379328 6.626877 3.933248 5.938435 48 H 4.646059 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389509 0.000000 9 N 9.081474 11.159228 7.616898 0.000000 10 C 1.321597 1.358164 5.708835 9.847136 0.000000 11 C 2.203400 1.322040 5.621466 11.238772 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268463 4.342346 2.936243 9.932594 4.233659 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704419 6.833289 3.156345 10.327315 6.707202 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995934 8.001183 2.305011 7.760187 7.316401 18 C 5.206643 7.320438 1.376170 6.856126 6.510832 19 C 8.151986 10.289248 6.471224 1.163349 9.004552 20 C 5.574087 7.803854 2.454857 5.389471 6.796514 21 C 6.461075 8.718080 3.724410 4.831536 7.647001 22 C 7.173934 9.428379 4.867730 3.509040 8.249341 23 C 7.105574 9.309154 5.075067 2.592284 8.079752 24 C 6.307090 8.456175 4.238823 3.509310 7.275586 25 C 5.490965 7.664805 2.858261 4.832212 6.593728 26 C 3.957329 4.230383 4.394375 11.253224 4.541366 27 C 4.286111 4.257664 5.157089 11.402461 4.592504 28 C 5.350261 4.781238 6.512012 12.711429 5.402551 29 C 6.050907 5.254169 7.185997 13.809729 6.094665 30 C 5.823048 5.227668 6.663083 13.695348 6.055419 31 C 4.846151 4.735514 5.331357 12.482891 5.329166 32 H 2.100622 2.150663 6.334486 9.547302 1.081666 33 H 3.230931 2.150410 6.103758 12.181680 3.146732 34 H 3.242908 4.991473 1.871942 8.084207 4.357454 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859850 8.892860 3.349004 7.722094 8.169671 37 H 6.823208 9.041316 4.066001 5.637483 8.038972 38 H 7.994283 10.234704 5.828123 3.490079 9.040863 39 H 6.579705 8.605901 4.881070 3.490957 7.420459 40 H 5.109496 7.161676 2.511446 5.648274 6.179739 41 H 4.072340 4.328928 4.902363 10.586843 4.387607 42 H 6.988064 5.959717 8.262316 14.807609 6.902114 43 H 6.628158 5.917601 7.425746 14.614084 6.839514 44 H 3.262654 3.967572 4.052662 10.891574 4.125047 45 H 2.527286 4.201077 2.745478 9.134498 3.762565 46 H 5.591100 6.853014 2.959149 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028994 6.810043 4.157531 11.270975 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732630 4.781311 3.914690 4.691846 18 C 6.619400 4.331686 4.226574 3.661960 4.345279 19 C 10.280572 8.883288 8.850662 8.888981 9.228018 20 C 7.320894 5.299320 5.225562 4.916104 5.463686 21 C 8.295177 6.323290 6.462115 6.129654 6.763747 22 C 9.166425 7.399306 7.522808 7.323883 7.871964 23 C 9.169146 7.597753 7.555084 7.514611 7.902887 24 C 8.297718 6.772567 6.532893 6.569572 6.831097 25 C 7.331461 5.582437 5.284257 5.209782 5.523498 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185380 4.691571 3.804258 4.784195 4.697691 29 C 4.494183 5.048798 4.347016 5.135727 5.138182 30 C 4.200650 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801395 5.821318 34 H 4.364506 2.663456 1.921355 2.472200 3.049019 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685930 5.840134 4.953269 5.697661 37 H 8.534691 6.468538 6.753669 6.299219 7.052491 38 H 9.997856 8.253973 8.482727 8.257848 8.857756 39 H 8.554404 7.242202 6.880393 7.045087 7.164567 40 H 6.797968 5.117173 4.578739 4.582197 4.736001 41 H 3.863585 3.802574 2.722950 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109519 43 H 4.864074 5.049451 4.694523 5.099556 5.379663 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753185 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201889 7.933823 12.641659 9.044854 31 C 4.514004 6.830158 6.574579 11.406433 7.713091 32 H 6.758563 7.926615 7.031006 8.800464 7.105335 33 H 5.676882 7.564089 7.156316 11.192955 8.008631 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839747 42 H 7.644923 10.048574 9.603941 13.824432 10.567569 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359333 5.080116 4.953218 9.799771 6.063432 45 H 2.559071 3.872507 3.486172 8.044690 4.415596 46 H 2.756284 4.797771 4.168814 8.517945 5.050222 47 H 2.702938 4.532674 4.420991 9.432992 5.596839 48 H 3.435156 5.726844 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849424 6.649561 27 C 8.626991 9.520597 9.268620 8.057422 6.989165 28 C 10.013288 10.904901 10.627498 9.395514 8.354351 29 C 10.780207 11.772956 11.622261 10.444061 9.319507 30 C 10.267461 11.363571 11.376869 10.291343 9.073668 31 C 8.911893 10.034652 10.110765 9.076601 7.823987 32 H 7.864970 8.296963 8.020505 7.270375 6.782674 33 H 9.012679 9.970499 10.030222 9.139651 8.090996 34 H 5.029859 5.920570 5.767983 4.661204 3.470829 35 H 6.797953 8.064099 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305639 6.341105 42 H 11.858774 12.839063 12.658865 11.460854 10.359854 43 H 11.003302 12.152291 12.248397 11.207925 9.956680 44 H 7.009006 8.164334 8.485000 7.726774 6.498037 45 H 5.334352 6.431891 6.740052 6.042482 4.861829 46 H 6.414722 7.393657 7.255677 6.089229 4.861906 47 H 6.811120 7.960441 8.092356 7.110087 5.798268 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412409 6.187815 6.973153 7.047648 33 H 3.029304 3.508528 3.875990 3.858787 3.417017 34 H 3.192591 3.612346 4.998957 5.878806 5.632099 35 H 2.761855 4.048070 5.009112 5.062306 4.101967 36 H 7.271817 8.289979 9.586968 10.019021 9.199553 37 H 8.272370 9.073412 10.446795 11.099633 10.461929 38 H 9.975283 10.539640 11.924932 12.764266 12.310585 39 H 8.075296 8.096897 9.379062 10.520092 10.510203 40 H 5.840322 6.067435 7.410468 8.422178 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960289 4.030876 45 H 3.453172 4.465111 5.683955 6.108611 5.413788 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822180 7.099968 4.713911 3.478381 0.000000 36 H 7.829333 8.731691 8.488290 5.171523 5.219350 37 H 9.082473 8.325358 9.186822 5.558743 6.815432 38 H 10.966876 9.045851 10.806722 6.942831 8.936765 39 H 9.374319 7.323493 9.420901 4.961548 8.060676 40 H 7.073791 6.435411 7.515609 2.703074 5.604243 41 H 3.371247 5.057725 4.093725 3.176217 4.531418 42 H 3.392061 7.730283 4.620841 6.934220 6.071493 43 H 2.137772 7.852107 3.940478 6.552809 4.572805 44 H 2.797305 5.163312 2.684344 3.641834 2.564981 45 H 4.096395 4.613531 3.793066 2.552806 3.055601 46 H 4.260119 7.310132 6.158548 2.615640 3.063795 47 H 4.433352 8.529831 6.745892 3.862468 2.517341 48 H 3.079646 7.765028 5.621510 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732043 9.991646 7.243297 5.377509 42 H 11.087154 12.184157 13.834855 11.494653 9.442901 43 H 9.714901 11.114567 13.068601 11.478559 9.188261 44 H 5.966031 7.011606 8.965298 8.253392 6.074675 45 H 4.771269 5.428284 7.243949 6.627368 4.575179 46 H 5.814007 6.860874 8.424754 6.308687 3.967773 47 H 5.432698 7.011856 8.900489 7.515377 5.117025 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523846 6.455174 6.092781 4.758808 4.400522 47 H 4.916982 6.925731 6.014431 4.911440 4.844897 48 H 3.563076 5.188438 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677089862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133026985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 756. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 -0.000003005 -0.000001818 2 9 -0.000000506 -0.000001586 -0.000000978 3 9 0.000002150 0.000002632 0.000001277 4 8 0.000000634 0.000000847 0.000000200 5 7 -0.000002125 0.000000721 0.000000693 6 7 -0.000002070 0.000001353 0.000001347 7 7 -0.000002802 0.000001976 0.000001772 8 7 0.000000489 -0.000000975 -0.000000441 9 7 0.000000154 0.000001948 0.000001253 10 6 -0.000002758 0.000002407 0.000002047 11 6 -0.000002419 0.000001294 0.000001299 12 6 -0.000001429 -0.000000486 -0.000000036 13 6 0.000000221 -0.000000105 -0.000000125 14 6 0.000000769 -0.000001316 -0.000001006 15 6 0.000002297 -0.000001080 -0.000001072 16 6 0.000000307 -0.000001722 -0.000001086 17 6 -0.000000319 -0.000002541 -0.000001673 18 6 0.000000014 -0.000001379 -0.000000904 19 6 0.000000003 0.000001468 0.000000770 20 6 0.000000011 -0.000000652 -0.000000403 21 6 -0.000000726 -0.000001017 -0.000000681 22 6 -0.000000509 -0.000000456 -0.000000163 23 6 0.000000069 0.000000686 0.000000532 24 6 0.000000770 0.000001079 0.000000606 25 6 0.000000728 0.000000395 0.000000118 26 6 0.000000515 0.000000169 0.000000081 27 6 0.000001273 0.000001240 0.000000524 28 6 0.000001346 0.000001609 0.000000834 29 6 0.000001152 0.000000860 0.000000337 30 6 0.000000527 -0.000000235 -0.000000250 31 6 0.000000051 -0.000000471 -0.000000368 32 1 -0.000002998 0.000003047 0.000002465 33 1 -0.000002304 0.000000704 0.000000867 34 1 0.000000547 0.000000387 0.000000283 35 1 0.000000314 -0.000001965 -0.000001336 36 1 -0.000000638 -0.000003138 -0.000001902 37 1 -0.000001290 -0.000001866 -0.000000978 38 1 -0.000001231 -0.000000668 -0.000000219 39 1 0.000001361 0.000001919 0.000000985 40 1 0.000001311 0.000000707 0.000000210 41 1 0.000001453 0.000001836 0.000000929 42 1 0.000001356 0.000001143 0.000000511 43 1 0.000000145 -0.000000817 -0.000000537 44 1 -0.000001852 -0.000001023 -0.000000360 45 1 -0.000001700 -0.000000592 -0.000000040 46 1 0.000002723 -0.000000434 -0.000000758 47 1 0.000002708 -0.000001951 -0.000001723 48 1 0.000002598 -0.000000948 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000045 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -4.87D-11 DEPred=-1.05D-11 R= 4.65D+00 Trust test= 4.65D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.29408249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58915 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65990 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-9.694941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796714 2.824218 3 9 0 2.463644 9.476481 0.054200 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083062 11.159943 5.095571 6 7 0 2.108610 10.875453 5.924734 7 7 0 2.701046 12.489811 4.454093 8 7 0 -0.529425 7.361496 6.476580 9 7 0 3.815001 4.264351 11.912642 10 6 0 3.051115 11.699783 5.501908 11 6 0 1.454259 12.114834 4.224519 12 6 0 -0.144479 10.404084 5.144579 13 6 0 -0.084109 9.167651 4.204792 14 6 0 -1.387658 8.321986 4.372563 15 6 0 -1.376607 7.099723 3.447345 16 6 0 -1.519676 7.874206 5.800049 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888164 7.035727 7.764611 19 6 0 3.016109 4.736561 11.211094 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089847 6.417363 10.052414 22 6 0 0.857284 5.852933 10.892013 23 6 0 2.034550 5.316108 10.349397 24 6 0 2.251875 5.351108 8.964618 25 6 0 1.295167 5.914846 8.134207 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203592 9.323566 2.033325 28 6 0 1.350490 9.800578 0.738714 29 6 0 0.394073 10.599766 0.128404 30 6 0 -0.749448 10.926332 0.851616 31 6 0 -0.894094 10.448234 2.145017 32 1 0 4.024328 11.735887 5.972603 33 1 0 0.793094 12.501577 3.462205 34 1 0 0.850102 7.942037 5.352280 35 1 0 -2.242516 8.956697 4.125366 36 1 0 -2.739548 7.104387 8.979592 37 1 0 -0.985672 6.851929 10.484635 38 1 0 0.697505 5.832511 11.965098 39 1 0 3.163851 4.934726 8.549106 40 1 0 1.454584 5.937092 7.061522 41 1 0 1.972573 8.706205 2.480965 42 1 0 0.543269 10.955763 -0.885244 43 1 0 -1.529944 11.547878 0.425556 44 1 0 -0.974899 11.057103 4.874061 45 1 0 -0.276497 10.078915 6.177715 46 1 0 -0.498331 6.482900 3.651044 47 1 0 -2.273692 6.494699 3.601345 48 1 0 -1.346458 7.412720 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414206 3.858130 5.491400 2.827828 0.000000 6 N 5.917878 5.159312 6.045358 3.047653 1.349146 7 N 7.604106 5.268621 5.338125 4.416500 2.190414 8 N 2.553794 5.229300 7.394497 2.727038 4.351494 9 N 9.344855 12.619547 13.023637 8.918790 10.073984 10 C 7.198376 5.800419 5.913182 3.990472 2.080810 11 C 6.559016 3.966079 5.036996 3.753287 1.344743 12 C 4.052467 3.005792 5.794369 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900310 2.441653 3.831606 15 C 3.744808 3.802998 5.648889 2.946806 5.025138 16 C 1.735294 4.200163 7.172790 2.922469 4.250483 17 C 1.714943 6.302272 9.520393 4.940307 5.874666 18 C 2.541743 6.310379 8.754561 4.026056 5.293266 19 C 8.184122 11.505261 12.134593 7.885955 9.077232 20 C 3.979970 7.583785 9.424358 4.683585 5.987958 21 C 4.700469 8.667721 10.763030 5.996162 6.959747 22 C 6.075080 9.888214 11.539874 6.874578 7.862193 23 C 6.759610 10.151810 11.112332 6.676526 7.915708 24 C 6.290313 9.249871 9.821360 5.529445 7.076597 25 C 4.973014 7.936105 8.907138 4.400268 6.065422 26 C 5.254803 2.375982 3.627868 2.357661 2.958237 27 C 6.423556 3.626439 2.351181 2.647254 3.572696 28 C 7.602492 4.082157 1.346370 4.033693 4.571826 29 C 7.848440 3.620342 2.355929 4.946533 5.045914 30 C 6.926561 2.346919 3.614125 4.796943 4.628587 31 C 5.593914 1.355657 4.073110 3.684525 3.622354 32 H 7.993143 6.874623 6.524427 4.708021 3.122810 33 H 6.729281 3.345972 4.853498 4.245979 2.133530 34 H 4.077172 4.769231 5.746972 0.978844 3.236524 35 H 2.858949 2.265103 6.244399 3.361204 4.105492 36 H 2.451057 7.214415 10.600126 6.001663 6.793049 37 H 4.426903 8.677648 11.295134 6.499865 7.202824 38 H 6.776671 10.749575 12.580432 7.893362 8.701758 39 H 7.115664 9.692853 9.658223 5.725042 7.416867 40 H 4.911200 7.321505 7.915052 3.567339 5.592957 41 H 6.561677 4.514852 2.593004 2.248523 3.694350 42 H 8.887260 4.508548 2.599744 5.991393 6.008595 43 H 7.368475 2.559787 4.514127 5.766984 5.365383 44 H 4.108773 2.313048 6.128050 3.364909 2.072401 45 H 3.472707 3.844663 6.735632 2.717750 2.046475 46 H 4.221850 4.646618 5.538241 2.604043 5.144142 47 H 3.518552 4.379327 6.626886 3.933247 5.938435 48 H 4.646063 3.475216 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428505 6.389524 0.000000 9 N 9.081491 11.159258 7.616897 0.000000 10 C 1.321597 1.358164 5.708852 9.847166 0.000000 11 C 2.203400 1.322040 5.621477 11.238790 2.086609 12 C 2.430482 3.595002 3.343614 9.958940 3.466749 13 C 3.268456 4.342348 2.936243 9.932591 4.233655 14 C 4.599274 5.839085 2.466980 10.019225 5.691015 15 C 5.704413 6.833290 3.156344 10.327313 6.707199 16 C 4.710360 6.397649 1.304286 8.879956 5.967920 17 C 5.995947 8.001187 2.305011 7.760186 7.316415 18 C 5.206659 7.320450 1.376170 6.856125 6.510850 19 C 8.152002 10.289277 6.471222 1.163349 9.004582 20 C 5.574104 7.803872 2.454856 5.389471 6.796537 21 C 6.461077 8.718080 3.724407 4.831536 7.647007 22 C 7.173938 9.428385 4.867728 3.509041 8.249351 23 C 7.105592 9.309181 5.075066 2.592284 8.079781 24 C 6.307123 8.456221 4.238823 3.509309 7.275632 25 C 5.491000 7.664849 2.858262 4.832211 6.593774 26 C 3.957309 4.230373 4.394375 11.253220 4.541347 27 C 4.286079 4.257651 5.157090 11.402457 4.592474 28 C 5.350225 4.781215 6.512013 12.711424 5.402512 29 C 6.050875 5.254140 7.185998 13.809725 6.094626 30 C 5.823024 5.227639 6.663084 13.695345 6.055388 31 C 4.846134 4.735494 5.331358 12.482888 5.329144 32 H 2.100622 2.150663 6.334505 9.547341 1.081666 33 H 3.230931 2.150410 6.103765 12.181696 3.146732 34 H 3.242911 4.991491 1.871944 8.084204 4.357465 35 H 5.084452 6.085209 3.317764 10.924894 6.118981 36 H 6.859864 8.892863 3.349003 7.722091 8.169684 37 H 6.823197 9.041297 4.065997 5.637484 8.038962 38 H 7.994277 10.234697 5.828120 3.490079 9.040862 39 H 6.579748 8.605965 4.881072 3.490956 7.420520 40 H 5.109545 7.161738 2.511449 5.648274 6.179800 41 H 4.072307 4.328924 4.902364 10.586838 4.387580 42 H 6.988029 5.959684 8.262317 14.807604 6.902071 43 H 6.628137 5.917570 7.425747 14.614081 6.839484 44 H 3.262658 3.967568 4.052656 10.891567 4.125048 45 H 2.527293 4.201078 2.745480 9.134490 3.762570 46 H 5.591094 6.853020 2.959147 9.580230 6.575724 47 H 6.617682 7.836872 3.472863 10.541551 7.684960 48 H 6.028983 6.810038 4.157530 11.270972 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732624 4.781309 3.914690 4.691849 18 C 6.619405 4.331681 4.226572 3.661959 4.345280 19 C 10.280589 8.883284 8.850660 8.888979 9.228017 20 C 7.320903 5.299316 5.225560 4.916103 5.463686 21 C 8.295167 6.323273 6.462105 6.129650 6.763749 22 C 9.166420 7.399291 7.522799 7.323880 7.871965 23 C 9.169162 7.597750 7.555082 7.514609 7.902885 24 C 8.297754 6.772575 6.532898 6.569573 6.831093 25 C 7.331495 5.582447 5.284264 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558752 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697698 29 C 4.494173 5.048795 4.347016 5.135731 5.138188 30 C 4.200635 4.366721 3.844402 4.425720 4.666270 31 C 3.551993 3.092126 2.557077 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595790 7.552552 33 H 1.080664 2.847614 3.526469 4.801397 5.821328 34 H 4.364525 2.663457 1.921355 2.472201 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081047 5.685923 5.840131 4.953269 5.697665 37 H 8.534664 6.468510 6.753652 6.299213 7.052495 38 H 9.997841 8.253951 8.482714 8.257844 8.857759 39 H 8.554455 7.242219 6.880404 7.045089 7.164561 40 H 6.798020 5.117196 4.578755 4.582201 4.735993 41 H 3.863597 3.802570 2.722949 3.875167 3.838187 42 H 5.318180 6.093941 5.431337 6.189491 6.109526 43 H 4.864055 5.049451 4.694523 5.099558 5.379666 44 H 2.727913 1.090509 2.193502 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217397 5.715611 10.202074 6.705109 27 C 4.868783 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515565 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809304 9.494952 30 C 5.864786 8.201888 7.933823 12.641656 9.044853 31 C 4.514005 6.830157 6.574578 11.406431 7.713090 32 H 6.758575 7.926635 7.031029 8.800503 7.105365 33 H 5.676882 7.564076 7.156315 11.192969 8.008635 34 H 2.412663 4.131635 3.108426 7.020853 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215517 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110274 6.236283 9.646875 6.839745 42 H 7.644926 10.048575 9.603941 13.824428 10.567568 43 H 6.510081 8.765700 8.639046 13.542100 9.826070 44 H 3.359326 5.080102 4.953207 9.799764 6.063423 45 H 2.559076 3.872503 3.486168 8.044682 4.415591 46 H 2.756284 4.797774 4.168815 8.517943 5.050222 47 H 2.702939 4.532680 4.420993 9.432991 5.596841 48 H 3.435156 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949207 7.849430 6.649568 27 C 8.626980 9.520587 9.268617 8.057428 6.989172 28 C 10.013278 10.904891 10.627495 9.395519 8.354358 29 C 10.780197 11.772947 11.622259 10.444066 9.319513 30 C 10.267452 11.363562 11.376867 10.291349 9.073675 31 C 8.911884 10.034644 10.110763 9.076606 7.823994 32 H 7.864985 8.296982 8.020542 7.270429 6.782725 33 H 9.012664 9.970489 10.030234 9.139683 8.091027 34 H 5.029851 5.920562 5.767981 4.661209 3.470837 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567894 7.305644 6.341112 42 H 11.858764 12.839053 12.658862 11.460859 10.359860 43 H 11.003293 12.152283 12.248395 11.207930 9.956686 44 H 7.008983 8.164314 8.484993 7.726778 6.498042 45 H 5.334332 6.431874 6.740045 6.042488 4.861837 46 H 6.414725 7.393658 7.255675 6.089224 4.861900 47 H 6.811127 7.960447 8.092356 7.110081 5.798261 48 H 7.818086 8.910453 8.888918 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507419 5.412371 6.187765 6.973105 7.047611 33 H 3.029320 3.508555 3.876015 3.858799 3.417017 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009116 5.062309 4.101969 36 H 7.271815 8.289979 9.586967 10.019021 9.199552 37 H 8.272354 9.073396 10.446778 11.099617 10.461913 38 H 9.975270 10.539626 11.924917 12.764252 12.310571 39 H 8.075307 8.096909 9.379074 10.520103 10.510214 40 H 5.840338 6.067452 7.410484 8.422193 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030879 45 H 3.453172 4.465107 5.683950 6.108609 5.413790 46 H 3.330039 3.685504 4.786105 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363910 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936095 0.000000 35 H 2.822181 7.099966 4.713903 3.478382 0.000000 36 H 7.829332 8.731712 8.488274 5.171522 5.219350 37 H 9.082458 8.325358 9.186788 5.558730 6.815425 38 H 10.966863 9.045860 10.806701 6.942821 8.936760 39 H 9.374330 7.323563 9.420950 4.961558 8.060679 40 H 7.073805 6.435476 7.515659 2.703094 5.604247 41 H 3.371247 5.057688 4.093758 3.176214 4.531421 42 H 3.392062 7.730229 4.620851 6.934219 6.071497 43 H 2.137771 7.852072 3.940468 6.552809 4.572807 44 H 2.797308 5.163314 2.684333 3.641833 2.564976 45 H 4.096398 4.613537 3.793061 2.552805 3.055608 46 H 4.260120 7.310127 6.158565 2.615637 3.063795 47 H 4.433353 8.529829 6.745897 3.862467 2.517341 48 H 3.079646 7.765014 5.621520 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732026 9.991631 7.243309 5.377527 42 H 11.087155 12.184141 13.834840 11.494664 9.442915 43 H 9.714901 11.114551 13.068588 11.478570 9.188274 44 H 5.966015 7.011572 8.965272 8.253405 6.074692 45 H 4.771264 5.428253 7.243924 6.627381 4.575200 46 H 5.814011 6.860879 8.424757 6.308679 3.967763 47 H 5.432705 7.011868 8.900499 7.515367 5.117010 48 H 6.732085 8.111647 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956904 4.509782 0.000000 45 H 4.539670 7.164236 6.067645 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758804 4.400523 47 H 4.916988 6.925738 6.014434 4.911435 4.844902 48 H 3.563082 5.188445 4.586216 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679275146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135211952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2037 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000121 -0.000003024 -0.000001940 2 9 -0.000000491 -0.000001601 -0.000000859 3 9 0.000002078 0.000002631 0.000001316 4 8 0.000000634 0.000000654 0.000000546 5 7 -0.000001981 0.000000675 0.000000915 6 7 -0.000002403 0.000001503 0.000001289 7 7 -0.000002849 0.000002337 0.000002005 8 7 0.000000408 -0.000000817 -0.000000831 9 7 0.000000133 0.000001966 0.000001238 10 6 -0.000002670 0.000002206 0.000001858 11 6 -0.000002321 0.000000981 0.000001000 12 6 -0.000001428 -0.000000243 0.000000079 13 6 0.000000037 -0.000000214 -0.000000138 14 6 0.000000758 -0.000001261 -0.000000928 15 6 0.000002292 -0.000001216 -0.000001217 16 6 0.000000409 -0.000001531 -0.000001102 17 6 -0.000000397 -0.000002558 -0.000001459 18 6 0.000000007 -0.000001392 -0.000000873 19 6 0.000000077 0.000001400 0.000000866 20 6 0.000000037 -0.000000696 -0.000000489 21 6 -0.000000666 -0.000001110 -0.000000389 22 6 -0.000000777 -0.000000338 -0.000000111 23 6 0.000000154 0.000000668 0.000000378 24 6 0.000000813 0.000001098 0.000000563 25 6 0.000000832 0.000000408 0.000000116 26 6 0.000000481 0.000000197 -0.000000036 27 6 0.000001081 0.000001280 0.000000657 28 6 0.000001590 0.000001559 0.000000654 29 6 0.000001090 0.000000868 0.000000360 30 6 0.000000380 -0.000000199 -0.000000188 31 6 0.000000257 -0.000000595 -0.000000364 32 1 -0.000003003 0.000003056 0.000002507 33 1 -0.000002286 0.000000683 0.000000848 34 1 0.000000556 0.000000517 0.000000106 35 1 0.000000389 -0.000001992 -0.000001320 36 1 -0.000000757 -0.000003149 -0.000001858 37 1 -0.000001309 -0.000001904 -0.000000964 38 1 -0.000001247 -0.000000694 -0.000000223 39 1 0.000001375 0.000001944 0.000000967 40 1 0.000001342 0.000000705 0.000000208 41 1 0.000001456 0.000001854 0.000000896 42 1 0.000001376 0.000001150 0.000000457 43 1 0.000000166 -0.000000809 -0.000000555 44 1 -0.000001821 -0.000001017 -0.000000289 45 1 -0.000001715 -0.000000673 -0.000000143 46 1 0.000002696 -0.000000427 -0.000000764 47 1 0.000002742 -0.000001906 -0.000001715 48 1 0.000002594 -0.000000969 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000044 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.82D-11 DEPred=-9.69D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.10689689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -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 0.000017 0.000004 NO Predicted change in Energy=-8.987770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706261 2 9 0 -2.014386 10.796721 2.824221 3 9 0 2.463628 9.476467 0.054186 4 8 0 1.049206 8.394200 4.507266 5 7 0 1.083068 11.159940 5.095574 6 7 0 2.108600 10.875454 5.924759 7 7 0 2.701069 12.489792 4.454108 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815004 4.264358 11.912643 10 6 0 3.051117 11.699775 5.501938 11 6 0 1.454285 12.114817 4.224516 12 6 0 -0.144479 10.404089 5.144575 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387659 8.321991 4.372563 15 6 0 -1.376610 7.099727 3.447346 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016112 4.736567 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089855 6.417344 10.052412 22 6 0 0.857275 5.852915 10.892010 23 6 0 2.034553 5.316113 10.349396 24 6 0 2.251888 5.351135 8.964620 25 6 0 1.295180 5.914872 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033317 28 6 0 1.350478 9.800570 0.738704 29 6 0 0.394060 10.599758 0.128396 30 6 0 -0.749456 10.926330 0.851613 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024322 11.735879 5.972649 33 1 0 0.793134 12.501554 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125366 36 1 0 -2.739550 7.104383 8.979589 37 1 0 -0.985690 6.851892 10.484632 38 1 0 0.697488 5.832476 11.965094 39 1 0 3.163874 4.934771 8.549109 40 1 0 1.454605 5.937133 7.061525 41 1 0 1.972565 8.706199 2.480956 42 1 0 0.543253 10.955752 -0.885254 43 1 0 -1.529953 11.547877 0.425554 44 1 0 -0.974893 11.057113 4.874053 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498334 6.482903 3.651044 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346463 7.412723 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414207 3.858134 5.491414 2.827821 0.000000 6 N 5.917867 5.159317 6.045398 3.047659 1.349146 7 N 7.604107 5.268638 5.338148 4.416487 2.190414 8 N 2.553794 5.229299 7.394496 2.727037 4.351486 9 N 9.344855 12.619547 13.023644 8.918791 10.073974 10 C 7.198368 5.800431 5.913226 3.990469 2.080810 11 C 6.559024 3.966092 5.036995 3.753269 1.344743 12 C 4.052472 3.005787 5.794374 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744804 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200161 7.172787 2.922469 4.250479 17 C 1.714943 6.302273 9.520393 4.940308 5.874666 18 C 2.541743 6.310379 8.754562 4.026056 5.293261 19 C 8.184123 11.505261 12.134599 7.885956 9.077222 20 C 3.979970 7.583785 9.424360 4.683585 5.987951 21 C 4.700469 8.667728 10.763040 5.996170 6.959756 22 C 6.075080 9.888220 11.539885 6.874586 7.862199 23 C 6.759611 10.151810 11.112336 6.676527 7.915699 24 C 6.290315 9.249865 9.821356 5.529439 7.076572 25 C 4.973016 7.936098 8.907132 4.400260 6.065397 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572706 28 C 7.602490 4.082157 1.346369 4.033696 4.571840 29 C 7.848437 3.620342 2.355929 4.946534 5.045928 30 C 6.926560 2.346919 3.614125 4.796944 4.628599 31 C 5.593914 1.355657 4.073110 3.684525 3.622363 32 H 7.993130 6.874636 6.524486 4.708023 3.122810 33 H 6.729297 3.345987 4.853469 4.245954 2.133529 34 H 4.077171 4.769229 5.746974 0.978843 3.236514 35 H 2.858949 2.265102 6.244395 3.361204 4.105493 36 H 2.451056 7.214415 10.600126 6.001664 6.793050 37 H 4.426902 8.677661 11.295149 6.499878 7.202846 38 H 6.776670 10.749584 12.580447 7.893372 8.701773 39 H 7.115666 9.692842 9.658213 5.725030 7.416831 40 H 4.911202 7.321492 7.915038 3.567319 5.592917 41 H 6.561676 4.514852 2.593004 2.248526 3.694358 42 H 8.887258 4.508549 2.599744 5.991395 6.008611 43 H 7.368473 2.559788 4.514127 5.766985 5.365395 44 H 4.108786 2.313042 6.128050 3.364909 2.072402 45 H 3.472706 3.844654 6.735638 2.717751 2.046474 46 H 4.221847 4.646619 5.538234 2.604045 5.144140 47 H 3.518546 4.379328 6.626877 3.933249 5.938435 48 H 4.646059 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428491 6.389509 0.000000 9 N 9.081474 11.159228 7.616898 0.000000 10 C 1.321597 1.358164 5.708835 9.847136 0.000000 11 C 2.203400 1.322040 5.621466 11.238772 2.086609 12 C 2.430481 3.595003 3.343614 9.958943 3.466748 13 C 3.268463 4.342347 2.936243 9.932593 4.233659 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156345 10.327315 6.707202 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995933 8.001182 2.305011 7.760186 7.316401 18 C 5.206643 7.320438 1.376170 6.856126 6.510832 19 C 8.151985 10.289248 6.471223 1.163349 9.004552 20 C 5.574087 7.803853 2.454857 5.389471 6.796513 21 C 6.461074 8.718079 3.724410 4.831536 7.646999 22 C 7.173933 9.428378 4.867730 3.509040 8.249339 23 C 7.105574 9.309154 5.075067 2.592284 8.079752 24 C 6.307091 8.456176 4.238823 3.509310 7.275587 25 C 5.490966 7.664806 2.858261 4.832212 6.593730 26 C 3.957328 4.230383 4.394375 11.253223 4.541366 27 C 4.286110 4.257664 5.157090 11.402461 4.592504 28 C 5.350261 4.781238 6.512012 12.711430 5.402551 29 C 6.050907 5.254169 7.185997 13.809729 6.094664 30 C 5.823048 5.227667 6.663082 13.695348 6.055419 31 C 4.846151 4.735514 5.331357 12.482890 5.329165 32 H 2.100622 2.150663 6.334486 9.547301 1.081666 33 H 3.230931 2.150410 6.103758 12.181680 3.146732 34 H 3.242907 4.991473 1.871942 8.084207 4.357454 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859849 8.892860 3.349004 7.722093 8.169670 37 H 6.823206 9.041313 4.066001 5.637483 8.038969 38 H 7.994280 10.234701 5.828123 3.490079 9.040860 39 H 6.579707 8.605903 4.881070 3.490957 7.420461 40 H 5.109498 7.161679 2.511446 5.648274 6.179741 41 H 4.072340 4.328928 4.902363 10.586843 4.387607 42 H 6.988064 5.959717 8.262316 14.807609 6.902113 43 H 6.628158 5.917601 7.425746 14.614083 6.839514 44 H 3.262655 3.967572 4.052662 10.891574 4.125047 45 H 2.527286 4.201077 2.745478 9.134497 3.762566 46 H 5.591100 6.853015 2.959148 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028994 6.810043 4.157531 11.270975 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732630 4.781311 3.914690 4.691846 18 C 6.619400 4.331685 4.226574 3.661960 4.345279 19 C 10.280571 8.883288 8.850662 8.888980 9.228018 20 C 7.320893 5.299320 5.225562 4.916104 5.463686 21 C 8.295175 6.323289 6.462115 6.129654 6.763747 22 C 9.166423 7.399305 7.522807 7.323883 7.871964 23 C 9.169146 7.597753 7.555084 7.514611 7.902887 24 C 8.297719 6.772568 6.532893 6.569572 6.831097 25 C 7.331462 5.582437 5.284257 5.209782 5.523498 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697691 29 C 4.494183 5.048797 4.347016 5.135727 5.138183 30 C 4.200649 4.366722 3.844401 4.425718 4.666267 31 C 3.552003 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801395 5.821319 34 H 4.364507 2.663456 1.921355 2.472200 3.049019 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697661 37 H 8.534689 6.468536 6.753667 6.299219 7.052492 38 H 9.997854 8.253971 8.482726 8.257848 8.857756 39 H 8.554406 7.242203 6.880394 7.045087 7.164567 40 H 6.797970 5.117174 4.578740 4.582197 4.736000 41 H 3.863585 3.802574 2.722950 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109520 43 H 4.864074 5.049450 4.694523 5.099556 5.379664 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523975 12.809307 9.494953 30 C 5.864784 8.201888 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713091 32 H 6.758563 7.926615 7.031005 8.800464 7.105335 33 H 5.676882 7.564088 7.156315 11.192955 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839747 42 H 7.644923 10.048574 9.603941 13.824432 10.567570 43 H 6.510079 8.765700 8.639046 13.542102 9.826071 44 H 3.359333 5.080116 4.953217 9.799771 6.063432 45 H 2.559071 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797771 4.168814 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726845 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949209 7.849425 6.649562 27 C 8.626990 9.520597 9.268620 8.057423 6.989166 28 C 10.013288 10.904901 10.627498 9.395515 8.354352 29 C 10.780206 11.772955 11.622262 10.444061 9.319507 30 C 10.267460 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076601 7.823987 32 H 7.864969 8.296961 8.020504 7.270376 6.782675 33 H 9.012678 9.970497 10.030222 9.139652 8.090997 34 H 5.029858 5.920569 5.767982 4.661204 3.470830 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567898 7.305640 6.341106 42 H 11.858773 12.839062 12.658865 11.460854 10.359854 43 H 11.003301 12.152291 12.248397 11.207925 9.956681 44 H 7.009004 8.164333 8.485000 7.726774 6.498038 45 H 5.334351 6.431890 6.740051 6.042483 4.861830 46 H 6.414722 7.393657 7.255677 6.089229 4.861905 47 H 6.811120 7.960441 8.092357 7.110087 5.798267 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412409 6.187815 6.973153 7.047648 33 H 3.029304 3.508528 3.875991 3.858787 3.417017 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009112 5.062306 4.101966 36 H 7.271816 8.289979 9.586968 10.019021 9.199552 37 H 8.272369 9.073411 10.446794 11.099632 10.461927 38 H 9.975282 10.539639 11.924932 12.764265 12.310584 39 H 8.075297 8.096899 9.379064 10.520093 10.510204 40 H 5.840323 6.067437 7.410469 8.422180 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030875 45 H 3.453172 4.465111 5.683955 6.108611 5.413788 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207620 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822179 7.099968 4.713911 3.478381 0.000000 36 H 7.829333 8.731690 8.488289 5.171523 5.219350 37 H 9.082472 8.325356 9.186820 5.558742 6.815431 38 H 10.966875 9.045849 10.806720 6.942830 8.936764 39 H 9.374319 7.323496 9.420903 4.961548 8.060676 40 H 7.073792 6.435414 7.515611 2.703076 5.604243 41 H 3.371247 5.057725 4.093725 3.176217 4.531418 42 H 3.392061 7.730283 4.620842 6.934220 6.071493 43 H 2.137772 7.852107 3.940478 6.552809 4.572805 44 H 2.797304 5.163312 2.684344 3.641834 2.564980 45 H 4.096394 4.613531 3.793066 2.552806 3.055600 46 H 4.260120 7.310132 6.158548 2.615640 3.063795 47 H 4.433352 8.529831 6.745892 3.862468 2.517341 48 H 3.079646 7.765028 5.621510 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732042 9.991646 7.243299 5.377511 42 H 11.087154 12.184156 13.834854 11.494654 9.442902 43 H 9.714900 11.114565 13.068599 11.478560 9.188262 44 H 5.966030 7.011604 8.965297 8.253393 6.074676 45 H 4.771268 5.428281 7.243947 6.627369 4.575181 46 H 5.814008 6.860874 8.424754 6.308687 3.967773 47 H 5.432698 7.011857 8.900490 7.515377 5.117024 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509777 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844897 48 H 3.563076 5.188438 4.586214 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677484257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133421362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000019 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000288 -0.000003006 -0.000001836 2 9 -0.000000518 -0.000001575 -0.000000999 3 9 0.000002151 0.000002632 0.000001276 4 8 0.000000614 0.000000848 0.000000182 5 7 -0.000002090 0.000000693 0.000000706 6 7 -0.000002111 0.000001376 0.000001352 7 7 -0.000002777 0.000001990 0.000001772 8 7 0.000000441 -0.000000938 -0.000000496 9 7 0.000000076 0.000001994 0.000001187 10 6 -0.000002760 0.000002390 0.000002031 11 6 -0.000002449 0.000001294 0.000001312 12 6 -0.000001417 -0.000000462 -0.000000016 13 6 0.000000203 -0.000000109 -0.000000120 14 6 0.000000757 -0.000001329 -0.000000975 15 6 0.000002296 -0.000001077 -0.000001071 16 6 0.000000331 -0.000001724 -0.000001107 17 6 -0.000000340 -0.000002539 -0.000001647 18 6 0.000000038 -0.000001400 -0.000000877 19 6 0.000000343 0.000001267 0.000001062 20 6 0.000000019 -0.000000661 -0.000000388 21 6 -0.000000737 -0.000001007 -0.000000730 22 6 -0.000000694 -0.000000371 -0.000000103 23 6 -0.000000055 0.000000757 0.000000421 24 6 0.000000787 0.000001096 0.000000405 25 6 0.000000678 0.000000423 0.000000115 26 6 0.000000546 0.000000154 0.000000080 27 6 0.000001249 0.000001240 0.000000543 28 6 0.000001355 0.000001602 0.000000832 29 6 0.000001150 0.000000863 0.000000336 30 6 0.000000514 -0.000000231 -0.000000240 31 6 0.000000064 -0.000000480 -0.000000376 32 1 -0.000003001 0.000003047 0.000002463 33 1 -0.000002305 0.000000709 0.000000860 34 1 0.000000548 0.000000397 0.000000262 35 1 0.000000329 -0.000001981 -0.000001331 36 1 -0.000000645 -0.000003141 -0.000001894 37 1 -0.000001276 -0.000001877 -0.000000973 38 1 -0.000001209 -0.000000684 -0.000000182 39 1 0.000001399 0.000001900 0.000001000 40 1 0.000001319 0.000000703 0.000000223 41 1 0.000001456 0.000001834 0.000000931 42 1 0.000001358 0.000001143 0.000000508 43 1 0.000000145 -0.000000816 -0.000000539 44 1 -0.000001833 -0.000001029 -0.000000341 45 1 -0.000001695 -0.000000581 -0.000000048 46 1 0.000002721 -0.000000434 -0.000000760 47 1 0.000002714 -0.000001950 -0.000001725 48 1 0.000002599 -0.000000951 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-8.99D-12 R=-2.53D-01 Trust test=-2.53D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.38352671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 -0.00000 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0.00000 -3.13811 D30 0.94435 -0.00000 0.00000 0.00001 0.00001 0.94436 D31 3.06665 -0.00000 0.00000 0.00001 0.00001 3.06666 D32 -1.10344 0.00000 0.00000 0.00001 0.00001 -1.10343 D33 3.06524 -0.00000 0.00000 0.00001 0.00001 3.06524 D34 -1.09565 -0.00000 0.00000 0.00001 0.00001 -1.09564 D35 1.01744 0.00000 0.00000 0.00001 0.00001 1.01745 D36 -1.11974 -0.00000 0.00000 0.00001 0.00001 -1.11973 D37 1.00256 0.00000 0.00000 0.00001 0.00001 1.00257 D38 3.11565 0.00000 0.00000 0.00001 0.00001 3.11566 D39 -1.04043 0.00000 0.00000 0.00000 0.00000 -1.04042 D40 1.07892 0.00000 0.00000 0.00000 0.00000 1.07892 D41 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D42 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 1.03097 0.00000 0.00000 0.00000 0.00000 1.03097 D45 1.03262 -0.00000 0.00000 0.00000 0.00000 1.03263 D46 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D47 -1.06504 -0.00000 0.00000 0.00000 0.00000 -1.06504 D48 -0.03454 -0.00000 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0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-8.975071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796715 2.824218 3 9 0 2.463645 9.476481 0.054200 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083062 11.159944 5.095570 6 7 0 2.108610 10.875453 5.924734 7 7 0 2.701045 12.489812 4.454092 8 7 0 -0.529425 7.361496 6.476580 9 7 0 3.815001 4.264350 11.912642 10 6 0 3.051115 11.699784 5.501907 11 6 0 1.454259 12.114834 4.224519 12 6 0 -0.144479 10.404084 5.144579 13 6 0 -0.084109 9.167652 4.204792 14 6 0 -1.387658 8.321986 4.372563 15 6 0 -1.376607 7.099723 3.447345 16 6 0 -1.519676 7.874206 5.800049 17 6 0 -2.201418 7.296702 8.061924 18 6 0 -0.888164 7.035727 7.764611 19 6 0 3.016109 4.736560 11.211094 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089847 6.417362 10.052414 22 6 0 0.857283 5.852931 10.892013 23 6 0 2.034550 5.316107 10.349397 24 6 0 2.251875 5.351108 8.964618 25 6 0 1.295168 5.914847 8.134207 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203592 9.323566 2.033325 28 6 0 1.350490 9.800578 0.738714 29 6 0 0.394073 10.599765 0.128404 30 6 0 -0.749447 10.926332 0.851616 31 6 0 -0.894094 10.448234 2.145016 32 1 0 4.024328 11.735888 5.972602 33 1 0 0.793093 12.501578 3.462205 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242517 8.956698 4.125366 36 1 0 -2.739548 7.104387 8.979593 37 1 0 -0.985673 6.851927 10.484635 38 1 0 0.697505 5.832509 11.965098 39 1 0 3.163852 4.934727 8.549106 40 1 0 1.454584 5.937093 7.061522 41 1 0 1.972573 8.706205 2.480966 42 1 0 0.543269 10.955762 -0.885245 43 1 0 -1.529944 11.547877 0.425555 44 1 0 -0.974899 11.057103 4.874061 45 1 0 -0.276497 10.078915 6.177715 46 1 0 -0.498331 6.482900 3.651044 47 1 0 -2.273692 6.494699 3.601345 48 1 0 -1.346458 7.412720 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414206 3.858130 5.491400 2.827828 0.000000 6 N 5.917878 5.159312 6.045357 3.047653 1.349146 7 N 7.604105 5.268621 5.338125 4.416501 2.190414 8 N 2.553794 5.229301 7.394497 2.727038 4.351495 9 N 9.344855 12.619549 13.023637 8.918790 10.073985 10 C 7.198376 5.800419 5.913182 3.990472 2.080810 11 C 6.559016 3.966079 5.036996 3.753288 1.344743 12 C 4.052467 3.005792 5.794369 2.422953 1.442423 13 C 4.016678 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744808 3.802998 5.648889 2.946806 5.025138 16 C 1.735294 4.200163 7.172790 2.922469 4.250484 17 C 1.714943 6.302272 9.520393 4.940307 5.874666 18 C 2.541743 6.310380 8.754561 4.026056 5.293267 19 C 8.184123 11.505262 12.134593 7.885956 9.077233 20 C 3.979970 7.583786 9.424357 4.683585 5.987959 21 C 4.700469 8.667722 10.763030 5.996162 6.959749 22 C 6.075080 9.888215 11.539874 6.874579 7.862195 23 C 6.759610 10.151811 11.112331 6.676526 7.915709 24 C 6.290313 9.249872 9.821359 5.529445 7.076597 25 C 4.973014 7.936106 8.907137 4.400268 6.065422 26 C 5.254803 2.375982 3.627868 2.357660 2.958237 27 C 6.423556 3.626439 2.351181 2.647254 3.572696 28 C 7.602492 4.082157 1.346370 4.033693 4.571826 29 C 7.848440 3.620342 2.355929 4.946532 5.045914 30 C 6.926562 2.346919 3.614125 4.796942 4.628587 31 C 5.593914 1.355657 4.073110 3.684525 3.622354 32 H 7.993143 6.874623 6.524426 4.708021 3.122810 33 H 6.729280 3.345971 4.853499 4.245979 2.133530 34 H 4.077172 4.769231 5.746971 0.978843 3.236524 35 H 2.858949 2.265103 6.244399 3.361204 4.105492 36 H 2.451057 7.214415 10.600126 6.001663 6.793049 37 H 4.426903 8.677649 11.295134 6.499865 7.202825 38 H 6.776671 10.749576 12.580432 7.893362 8.701760 39 H 7.115665 9.692853 9.658222 5.725042 7.416867 40 H 4.911200 7.321505 7.915051 3.567338 5.592957 41 H 6.561677 4.514852 2.593004 2.248523 3.694350 42 H 8.887260 4.508548 2.599744 5.991392 6.008595 43 H 7.368475 2.559787 4.514127 5.766983 5.365383 44 H 4.108772 2.313049 6.128051 3.364909 2.072401 45 H 3.472707 3.844664 6.735632 2.717750 2.046475 46 H 4.221851 4.646618 5.538241 2.604043 5.144142 47 H 3.518552 4.379327 6.626886 3.933247 5.938436 48 H 4.646063 3.475216 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428505 6.389524 0.000000 9 N 9.081492 11.159260 7.616897 0.000000 10 C 1.321597 1.358164 5.708853 9.847168 0.000000 11 C 2.203400 1.322040 5.621477 11.238792 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466749 13 C 3.268456 4.342348 2.936243 9.932591 4.233655 14 C 4.599274 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156344 10.327313 6.707199 16 C 4.710360 6.397649 1.304286 8.879957 5.967920 17 C 5.995948 8.001187 2.305011 7.760186 7.316415 18 C 5.206659 7.320451 1.376170 6.856125 6.510851 19 C 8.152004 10.289279 6.471223 1.163349 9.004584 20 C 5.574105 7.803873 2.454856 5.389471 6.796538 21 C 6.461079 8.718081 3.724407 4.831536 7.647009 22 C 7.173940 9.428386 4.867728 3.509041 8.249353 23 C 7.105593 9.309182 5.075066 2.592284 8.079783 24 C 6.307124 8.456222 4.238823 3.509310 7.275633 25 C 5.491000 7.664849 2.858262 4.832212 6.593774 26 C 3.957309 4.230373 4.394375 11.253221 4.541347 27 C 4.286079 4.257651 5.157090 11.402457 4.592474 28 C 5.350225 4.781215 6.512012 12.711424 5.402511 29 C 6.050874 5.254139 7.185998 13.809725 6.094625 30 C 5.823024 5.227639 6.663084 13.695346 6.055387 31 C 4.846134 4.735494 5.331358 12.482889 5.329144 32 H 2.100622 2.150663 6.334506 9.547343 1.081666 33 H 3.230931 2.150410 6.103765 12.181697 3.146732 34 H 3.242912 4.991491 1.871944 8.084205 4.357466 35 H 5.084452 6.085209 3.317764 10.924894 6.118981 36 H 6.859864 8.892863 3.349003 7.722092 8.169685 37 H 6.823199 9.041299 4.065997 5.637484 8.038964 38 H 7.994280 10.234699 5.828121 3.490079 9.040865 39 H 6.579748 8.605965 4.881072 3.490956 7.420521 40 H 5.109544 7.161737 2.511449 5.648275 6.179799 41 H 4.072307 4.328924 4.902363 10.586838 4.387580 42 H 6.988029 5.959683 8.262317 14.807604 6.902070 43 H 6.628137 5.917569 7.425747 14.614081 6.839483 44 H 3.262658 3.967568 4.052656 10.891568 4.125048 45 H 2.527293 4.201078 2.745480 9.134490 3.762570 46 H 5.591094 6.853020 2.959147 9.580230 6.575724 47 H 6.617682 7.836872 3.472863 10.541551 7.684961 48 H 6.028983 6.810038 4.157530 11.270973 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732624 4.781309 3.914690 4.691849 18 C 6.619405 4.331681 4.226572 3.661959 4.345280 19 C 10.280590 8.883285 8.850660 8.888979 9.228017 20 C 7.320904 5.299316 5.225560 4.916103 5.463685 21 C 8.295168 6.323273 6.462105 6.129651 6.763749 22 C 9.166422 7.399292 7.522799 7.323880 7.871965 23 C 9.169163 7.597750 7.555082 7.514610 7.902885 24 C 8.297754 6.772575 6.532898 6.569573 6.831093 25 C 7.331495 5.582447 5.284264 5.209783 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558752 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494173 5.048796 4.347016 5.135731 5.138188 30 C 4.200635 4.366722 3.844402 4.425720 4.666270 31 C 3.551992 3.092127 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595790 7.552553 33 H 1.080664 2.847614 3.526469 4.801397 5.821327 34 H 4.364525 2.663457 1.921355 2.472201 3.049016 35 H 4.863107 2.745084 2.170146 1.093045 2.158209 36 H 8.081047 5.685922 5.840131 4.953269 5.697665 37 H 8.534665 6.468510 6.753652 6.299214 7.052495 38 H 9.997842 8.253952 8.482714 8.257844 8.857759 39 H 8.554455 7.242218 6.880404 7.045089 7.164561 40 H 6.798020 5.117195 4.578754 4.582200 4.735993 41 H 3.863597 3.802570 2.722949 3.875167 3.838187 42 H 5.318180 6.093941 5.431337 6.189491 6.109526 43 H 4.864055 5.049451 4.694523 5.099558 5.379666 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217397 5.715611 10.202075 6.705109 27 C 4.868783 7.214310 6.515926 10.419082 7.308474 28 C 6.129101 8.515565 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809304 9.494952 30 C 5.864786 8.201888 7.933823 12.641657 9.044853 31 C 4.514005 6.830157 6.574579 11.406431 7.713090 32 H 6.758575 7.926636 7.031030 8.800505 7.105366 33 H 5.676882 7.564076 7.156315 11.192971 8.008636 34 H 2.412663 4.131635 3.108426 7.020853 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215517 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646874 6.839744 42 H 7.644926 10.048575 9.603941 13.824429 10.567568 43 H 6.510081 8.765700 8.639046 13.542101 9.826071 44 H 3.359326 5.080102 4.953207 9.799765 6.063423 45 H 2.559076 3.872503 3.486168 8.044683 4.415591 46 H 2.756284 4.797774 4.168815 8.517943 5.050222 47 H 2.702939 4.532681 4.420993 9.432992 5.596840 48 H 3.435156 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999657 8.949207 7.849430 6.649568 27 C 8.626980 9.520587 9.268617 8.057427 6.989171 28 C 10.013278 10.904891 10.627494 9.395519 8.354357 29 C 10.780197 11.772947 11.622259 10.444065 9.319513 30 C 10.267452 11.363562 11.376867 10.291349 9.073675 31 C 8.911884 10.034644 10.110764 9.076606 7.823994 32 H 7.864987 8.296985 8.020544 7.270430 6.782726 33 H 9.012665 9.970490 10.030235 9.139683 8.091027 34 H 5.029851 5.920563 5.767981 4.661209 3.470837 35 H 6.797949 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567894 7.305643 6.341111 42 H 11.858765 12.839053 12.658862 11.460858 10.359860 43 H 11.003294 12.152284 12.248396 11.207930 9.956686 44 H 7.008983 8.164315 8.484993 7.726778 6.498042 45 H 5.334333 6.431874 6.740045 6.042487 4.861837 46 H 6.414725 7.393658 7.255675 6.089224 4.861900 47 H 6.811127 7.960447 8.092356 7.110081 5.798261 48 H 7.818086 8.910453 8.888918 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507419 5.412370 6.187764 6.973104 7.047611 33 H 3.029320 3.508556 3.876015 3.858799 3.417017 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761857 4.048072 5.009116 5.062310 4.101969 36 H 7.271815 8.289978 9.586967 10.019021 9.199553 37 H 8.272354 9.073396 10.446778 11.099618 10.461914 38 H 9.975271 10.539626 11.924918 12.764252 12.310572 39 H 8.075307 8.096908 9.379073 10.520102 10.510214 40 H 5.840337 6.067451 7.410483 8.422192 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977531 4.907890 4.960293 4.030880 45 H 3.453172 4.465107 5.683950 6.108609 5.413790 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363910 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985360 4.936096 0.000000 35 H 2.822181 7.099966 4.713903 3.478382 0.000000 36 H 7.829332 8.731713 8.488274 5.171523 5.219350 37 H 9.082459 8.325360 9.186789 5.558730 6.815425 38 H 10.966864 9.045863 10.806702 6.942821 8.936760 39 H 9.374329 7.323563 9.420950 4.961558 8.060679 40 H 7.073805 6.435476 7.515658 2.703093 5.604247 41 H 3.371247 5.057687 4.093758 3.176214 4.531421 42 H 3.392062 7.730228 4.620852 6.934219 6.071497 43 H 2.137771 7.852071 3.940468 6.552809 4.572808 44 H 2.797309 5.163314 2.684333 3.641833 2.564976 45 H 4.096398 4.613537 3.793061 2.552805 3.055608 46 H 4.260120 7.310127 6.158565 2.615637 3.063795 47 H 4.433354 8.529829 6.745897 3.862466 2.517341 48 H 3.079646 7.765014 5.621520 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732026 9.991631 7.243308 5.377526 42 H 11.087155 12.184141 13.834841 11.494664 9.442915 43 H 9.714901 11.114552 13.068589 11.478569 9.188273 44 H 5.966015 7.011573 8.965273 8.253405 6.074691 45 H 4.771264 5.428254 7.243925 6.627380 4.575199 46 H 5.814012 6.860878 8.424757 6.308679 3.967763 47 H 5.432706 7.011868 8.900498 7.515367 5.117010 48 H 6.732086 8.111647 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956905 4.509783 0.000000 45 H 4.539670 7.164236 6.067645 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758804 4.400523 47 H 4.916988 6.925738 6.014434 4.911435 4.844902 48 H 3.563082 5.188445 4.586216 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678809069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134745890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000018 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2150 339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000166 -0.000003019 -0.000001927 2 9 -0.000000472 -0.000001613 -0.000000839 3 9 0.000002082 0.000002629 0.000001312 4 8 0.000000643 0.000000645 0.000000573 5 7 -0.000001975 0.000000705 0.000000924 6 7 -0.000002390 0.000001484 0.000001259 7 7 -0.000002855 0.000002348 0.000001994 8 7 0.000000431 -0.000000852 -0.000000767 9 7 0.000000152 0.000001954 0.000001252 10 6 -0.000002673 0.000002202 0.000001894 11 6 -0.000002331 0.000000955 0.000000989 12 6 -0.000001429 -0.000000253 0.000000065 13 6 0.000000061 -0.000000212 -0.000000146 14 6 0.000000765 -0.000001253 -0.000000956 15 6 0.000002295 -0.000001211 -0.000001216 16 6 0.000000416 -0.000001531 -0.000001082 17 6 -0.000000372 -0.000002565 -0.000001472 18 6 0.000000009 -0.000001374 -0.000000910 19 6 -0.000000033 0.000001466 0.000000773 20 6 0.000000032 -0.000000695 -0.000000487 21 6 -0.000000650 -0.000001112 -0.000000411 22 6 -0.000000698 -0.000000378 -0.000000127 23 6 0.000000158 0.000000666 0.000000385 24 6 0.000000813 0.000001090 0.000000641 25 6 0.000000823 0.000000404 0.000000139 26 6 0.000000452 0.000000214 -0.000000042 27 6 0.000001098 0.000001284 0.000000639 28 6 0.000001578 0.000001563 0.000000664 29 6 0.000001092 0.000000869 0.000000356 30 6 0.000000391 -0.000000201 -0.000000195 31 6 0.000000244 -0.000000596 -0.000000351 32 1 -0.000002999 0.000003059 0.000002507 33 1 -0.000002280 0.000000682 0.000000851 34 1 0.000000556 0.000000512 0.000000119 35 1 0.000000374 -0.000001979 -0.000001326 36 1 -0.000000753 -0.000003148 -0.000001867 37 1 -0.000001313 -0.000001901 -0.000000960 38 1 -0.000001245 -0.000000693 -0.000000235 39 1 0.000001364 0.000001948 0.000000971 40 1 0.000001344 0.000000705 0.000000204 41 1 0.000001453 0.000001857 0.000000891 42 1 0.000001375 0.000001150 0.000000459 43 1 0.000000166 -0.000000810 -0.000000554 44 1 -0.000001839 -0.000001015 -0.000000307 45 1 -0.000001722 -0.000000679 -0.000000140 46 1 0.000002697 -0.000000426 -0.000000763 47 1 0.000002737 -0.000001908 -0.000001712 48 1 0.000002594 -0.000000967 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000048 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= 9.09D-13 DEPred=-8.98D-12 R=-1.01D-01 Trust test=-1.01D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.49135701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 -0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 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0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-8.931474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706260 2 9 0 -2.014386 10.796720 2.824221 3 9 0 2.463627 9.476468 0.054185 4 8 0 1.049206 8.394200 4.507266 5 7 0 1.083068 11.159940 5.095575 6 7 0 2.108600 10.875454 5.924759 7 7 0 2.701070 12.489792 4.454108 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815004 4.264358 11.912643 10 6 0 3.051117 11.699774 5.501938 11 6 0 1.454286 12.114817 4.224517 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387659 8.321991 4.372563 15 6 0 -1.376610 7.099726 3.447345 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016112 4.736567 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089855 6.417345 10.052412 22 6 0 0.857275 5.852916 10.892011 23 6 0 2.034553 5.316113 10.349396 24 6 0 2.251888 5.351134 8.964620 25 6 0 1.295180 5.914871 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033317 28 6 0 1.350477 9.800570 0.738703 29 6 0 0.394059 10.599759 0.128396 30 6 0 -0.749456 10.926331 0.851613 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024322 11.735878 5.972650 33 1 0 0.793135 12.501554 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125366 36 1 0 -2.739550 7.104383 8.979589 37 1 0 -0.985690 6.851893 10.484632 38 1 0 0.697489 5.832477 11.965094 39 1 0 3.163873 4.934770 8.549110 40 1 0 1.454605 5.937132 7.061525 41 1 0 1.972565 8.706200 2.480955 42 1 0 0.543252 10.955753 -0.885254 43 1 0 -1.529953 11.547877 0.425554 44 1 0 -0.974893 11.057113 4.874053 45 1 0 -0.276504 10.078921 6.177710 46 1 0 -0.498334 6.482903 3.651044 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346463 7.412723 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241502 4.796022 0.000000 5 N 5.414207 3.858134 5.491414 2.827821 0.000000 6 N 5.917867 5.159317 6.045399 3.047659 1.349146 7 N 7.604107 5.268638 5.338148 4.416486 2.190414 8 N 2.553794 5.229298 7.394497 2.727037 4.351486 9 N 9.344855 12.619546 13.023645 8.918791 10.073974 10 C 7.198368 5.800431 5.913227 3.990469 2.080810 11 C 6.559023 3.966092 5.036996 3.753269 1.344743 12 C 4.052472 3.005786 5.794374 2.422953 1.442423 13 C 4.016679 2.878505 4.879944 1.405037 2.474874 14 C 2.853982 2.985705 5.900306 2.441653 3.831605 15 C 3.744804 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200161 7.172787 2.922469 4.250479 17 C 1.714943 6.302272 9.520393 4.940308 5.874665 18 C 2.541743 6.310378 8.754562 4.026056 5.293261 19 C 8.184123 11.505260 12.134600 7.885956 9.077222 20 C 3.979970 7.583784 9.424360 4.683585 5.987951 21 C 4.700469 8.667727 10.763040 5.996170 6.959755 22 C 6.075080 9.888219 11.539886 6.874585 7.862198 23 C 6.759611 10.151809 11.112337 6.676527 7.915698 24 C 6.290315 9.249865 9.821357 5.529439 7.076572 25 C 4.973016 7.936098 8.907133 4.400260 6.065397 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572706 28 C 7.602490 4.082157 1.346369 4.033696 4.571840 29 C 7.848437 3.620342 2.355929 4.946535 5.045929 30 C 6.926560 2.346919 3.614125 4.796944 4.628599 31 C 5.593914 1.355657 4.073110 3.684525 3.622363 32 H 7.993129 6.874636 6.524487 4.708023 3.122810 33 H 6.729297 3.345987 4.853469 4.245954 2.133529 34 H 4.077171 4.769229 5.746975 0.978843 3.236514 35 H 2.858949 2.265102 6.244394 3.361204 4.105493 36 H 2.451056 7.214414 10.600126 6.001664 6.793050 37 H 4.426902 8.677659 11.295150 6.499878 7.202844 38 H 6.776670 10.749583 12.580448 7.893372 8.701771 39 H 7.115666 9.692842 9.658215 5.725030 7.416832 40 H 4.911202 7.321492 7.915039 3.567320 5.592918 41 H 6.561677 4.514852 2.593004 2.248527 3.694358 42 H 8.887257 4.508549 2.599745 5.991395 6.008611 43 H 7.368473 2.559788 4.514127 5.766985 5.365395 44 H 4.108786 2.313041 6.128049 3.364909 2.072402 45 H 3.472705 3.844653 6.735639 2.717752 2.046474 46 H 4.221847 4.646619 5.538234 2.604045 5.144140 47 H 3.518546 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389509 0.000000 9 N 9.081473 11.159227 7.616898 0.000000 10 C 1.321597 1.358164 5.708835 9.847135 0.000000 11 C 2.203400 1.322040 5.621466 11.238771 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268462 4.342347 2.936243 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156345 10.327315 6.707202 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995933 8.001182 2.305011 7.760186 7.316400 18 C 5.206642 7.320437 1.376170 6.856126 6.510831 19 C 8.151984 10.289247 6.471224 1.163349 9.004551 20 C 5.574086 7.803853 2.454857 5.389471 6.796513 21 C 6.461072 8.718077 3.724410 4.831536 7.646998 22 C 7.173931 9.428377 4.867730 3.509041 8.249338 23 C 7.105573 9.309153 5.075066 2.592284 8.079751 24 C 6.307091 8.456176 4.238823 3.509310 7.275587 25 C 5.490966 7.664806 2.858261 4.832212 6.593729 26 C 3.957328 4.230384 4.394375 11.253223 4.541366 27 C 4.286111 4.257664 5.157090 11.402462 4.592505 28 C 5.350262 4.781239 6.512012 12.711430 5.402551 29 C 6.050907 5.254170 7.185997 13.809730 6.094665 30 C 5.823048 5.227668 6.663082 13.695348 6.055419 31 C 4.846151 4.735514 5.331357 12.482890 5.329166 32 H 2.100622 2.150663 6.334485 9.547300 1.081666 33 H 3.230931 2.150410 6.103757 12.181679 3.146732 34 H 3.242907 4.991473 1.871942 8.084207 4.357454 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859849 8.892859 3.349004 7.722093 8.169670 37 H 6.823204 9.041311 4.066001 5.637483 8.038967 38 H 7.994279 10.234700 5.828123 3.490079 9.040858 39 H 6.579707 8.605904 4.881071 3.490957 7.420462 40 H 5.109498 7.161679 2.511446 5.648274 6.179742 41 H 4.072340 4.328929 4.902364 10.586844 4.387608 42 H 6.988064 5.959718 8.262316 14.807609 6.902114 43 H 6.628158 5.917601 7.425746 14.614083 6.839514 44 H 3.262655 3.967572 4.052662 10.891574 4.125047 45 H 2.527286 4.201077 2.745478 9.134497 3.762566 46 H 5.591099 6.853015 2.959148 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028994 6.810043 4.157531 11.270975 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732629 4.781311 3.914690 4.691846 18 C 6.619399 4.331685 4.226574 3.661960 4.345279 19 C 10.280571 8.883288 8.850662 8.888980 9.228018 20 C 7.320893 5.299319 5.225562 4.916104 5.463686 21 C 8.295174 6.323288 6.462114 6.129654 6.763748 22 C 9.166422 7.399305 7.522807 7.323883 7.871964 23 C 9.169145 7.597753 7.555084 7.514611 7.902887 24 C 8.297719 6.772568 6.532894 6.569572 6.831097 25 C 7.331462 5.582438 5.284258 5.209782 5.523498 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185380 4.691570 3.804258 4.784195 4.697692 29 C 4.494183 5.048797 4.347016 5.135727 5.138183 30 C 4.200650 4.366721 3.844401 4.425718 4.666267 31 C 3.552003 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801395 5.821319 34 H 4.364506 2.663456 1.921355 2.472200 3.049019 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697661 37 H 8.534687 6.468535 6.753667 6.299219 7.052492 38 H 9.997853 8.253970 8.482725 8.257848 8.857756 39 H 8.554406 7.242203 6.880394 7.045087 7.164567 40 H 6.797971 5.117175 4.578740 4.582198 4.736000 41 H 3.863585 3.802574 2.722950 3.875165 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109520 43 H 4.864074 5.049450 4.694522 5.099555 5.379664 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515927 10.419087 7.308476 28 C 6.129099 8.515566 7.875228 11.751146 8.693061 29 C 6.577130 8.977056 8.523975 12.809308 9.494953 30 C 5.864784 8.201888 7.933823 12.641659 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758562 7.926614 7.031005 8.800462 7.105334 33 H 5.676882 7.564088 7.156315 11.192954 8.008630 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236285 9.646880 6.839748 42 H 7.644923 10.048574 9.603941 13.824433 10.567570 43 H 6.510079 8.765699 8.639045 13.542102 9.826071 44 H 3.359333 5.080116 4.953217 9.799771 6.063432 45 H 2.559071 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797771 4.168815 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626990 9.520597 9.268621 8.057424 6.989166 28 C 10.013288 10.904901 10.627499 9.395516 8.354353 29 C 10.780206 11.772955 11.622262 10.444062 9.319508 30 C 10.267459 11.363569 11.376869 10.291344 9.073669 31 C 8.911891 10.034650 10.110764 9.076601 7.823988 32 H 7.864967 8.296960 8.020503 7.270376 6.782675 33 H 9.012677 9.970496 10.030221 9.139652 8.090997 34 H 5.029858 5.920569 5.767982 4.661204 3.470830 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951589 8.567899 7.305641 6.341107 42 H 11.858773 12.839062 12.658866 11.460855 10.359855 43 H 11.003301 12.152290 12.248397 11.207925 9.956681 44 H 7.009004 8.164332 8.485000 7.726775 6.498038 45 H 5.334350 6.431890 6.740051 6.042483 4.861830 46 H 6.414723 7.393657 7.255677 6.089229 4.861905 47 H 6.811121 7.960442 8.092357 7.110087 5.798267 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412410 6.187816 6.973154 7.047649 33 H 3.029304 3.508528 3.875991 3.858787 3.417017 34 H 3.192591 3.612347 4.998958 5.878807 5.632100 35 H 2.761855 4.048070 5.009112 5.062305 4.101966 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272369 9.073411 10.446794 11.099631 10.461926 38 H 9.975282 10.539640 11.924932 12.764265 12.310583 39 H 8.075298 8.096900 9.379065 10.520094 10.510205 40 H 5.840324 6.067438 7.410471 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977530 4.907888 4.960288 4.030874 45 H 3.453172 4.465112 5.683955 6.108610 5.413787 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207620 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985350 4.936074 0.000000 35 H 2.822179 7.099968 4.713911 3.478381 0.000000 36 H 7.829332 8.731689 8.488289 5.171523 5.219350 37 H 9.082471 8.325353 9.186818 5.558741 6.815431 38 H 10.966874 9.045847 10.806719 6.942830 8.936764 39 H 9.374320 7.323496 9.420903 4.961549 8.060676 40 H 7.073793 6.435414 7.515612 2.703076 5.604244 41 H 3.371247 5.057726 4.093725 3.176218 4.531418 42 H 3.392061 7.730284 4.620841 6.934221 6.071493 43 H 2.137772 7.852107 3.940478 6.552809 4.572804 44 H 2.797303 5.163312 2.684344 3.641834 2.564980 45 H 4.096394 4.613531 3.793066 2.552806 3.055600 46 H 4.260120 7.310132 6.158549 2.615640 3.063795 47 H 4.433352 8.529830 6.745892 3.862468 2.517341 48 H 3.079646 7.765028 5.621510 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732043 9.991646 7.243300 5.377513 42 H 11.087153 12.184155 13.834854 11.494656 9.442903 43 H 9.714900 11.114564 13.068599 11.478560 9.188262 44 H 5.966030 7.011604 8.965296 8.253394 6.074677 45 H 4.771268 5.428280 7.243946 6.627369 4.575181 46 H 5.814008 6.860874 8.424754 6.308687 3.967773 47 H 5.432698 7.011857 8.900490 7.515377 5.117024 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956900 4.509776 0.000000 45 H 4.539677 7.164237 6.067640 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844896 48 H 3.563076 5.188438 4.586214 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677652643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133589739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3582. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2968 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3582. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000245 -0.000003016 -0.000001833 2 9 -0.000000552 -0.000001559 -0.000001014 3 9 0.000002136 0.000002636 0.000001288 4 8 0.000000614 0.000000866 0.000000138 5 7 -0.000002127 0.000000690 0.000000647 6 7 -0.000002065 0.000001367 0.000001439 7 7 -0.000002832 0.000001942 0.000001775 8 7 0.000000465 -0.000000923 -0.000000537 9 7 0.000000136 0.000001958 0.000001243 10 6 -0.000002760 0.000002412 0.000001984 11 6 -0.000002378 0.000001371 0.000001312 12 6 -0.000001435 -0.000000482 -0.000000007 13 6 0.000000195 -0.000000123 -0.000000094 14 6 0.000000755 -0.000001342 -0.000000966 15 6 0.000002295 -0.000001081 -0.000001068 16 6 0.000000286 -0.000001707 -0.000001145 17 6 -0.000000366 -0.000002528 -0.000001647 18 6 -0.000000005 -0.000001408 -0.000000836 19 6 0.000000050 0.000001440 0.000000799 20 6 0.000000025 -0.000000660 -0.000000392 21 6 -0.000000721 -0.000001025 -0.000000650 22 6 -0.000000531 -0.000000447 -0.000000162 23 6 0.000000053 0.000000694 0.000000522 24 6 0.000000777 0.000001081 0.000000597 25 6 0.000000750 0.000000391 0.000000113 26 6 0.000000571 0.000000138 0.000000104 27 6 0.000001263 0.000001232 0.000000535 28 6 0.000001352 0.000001611 0.000000812 29 6 0.000001152 0.000000852 0.000000356 30 6 0.000000525 -0.000000233 -0.000000253 31 6 0.000000065 -0.000000460 -0.000000409 32 1 -0.000003013 0.000003040 0.000002463 33 1 -0.000002307 0.000000699 0.000000870 34 1 0.000000541 0.000000398 0.000000260 35 1 0.000000335 -0.000001989 -0.000001323 36 1 -0.000000642 -0.000003142 -0.000001891 37 1 -0.000001293 -0.000001869 -0.000000979 38 1 -0.000001230 -0.000000673 -0.000000220 39 1 0.000001363 0.000001922 0.000000986 40 1 0.000001312 0.000000710 0.000000202 41 1 0.000001460 0.000001828 0.000000942 42 1 0.000001357 0.000001141 0.000000515 43 1 0.000000146 -0.000000818 -0.000000536 44 1 -0.000001821 -0.000001025 -0.000000330 45 1 -0.000001691 -0.000000578 -0.000000034 46 1 0.000002723 -0.000000435 -0.000000760 47 1 0.000002716 -0.000001949 -0.000001726 48 1 0.000002599 -0.000000949 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000052 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= 2.59D-11 DEPred=-8.93D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.81696363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.070635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706263 2 9 0 -2.014386 10.796715 2.824217 3 9 0 2.463645 9.476479 0.054201 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083062 11.159945 5.095570 6 7 0 2.108611 10.875455 5.924732 7 7 0 2.701044 12.489814 4.454090 8 7 0 -0.529425 7.361496 6.476580 9 7 0 3.815000 4.264348 11.912642 10 6 0 3.051115 11.699786 5.501904 11 6 0 1.454257 12.114836 4.224518 12 6 0 -0.144479 10.404085 5.144579 13 6 0 -0.084109 9.167652 4.204793 14 6 0 -1.387658 8.321987 4.372564 15 6 0 -1.376607 7.099723 3.447346 16 6 0 -1.519676 7.874206 5.800050 17 6 0 -2.201418 7.296702 8.061925 18 6 0 -0.888164 7.035728 7.764612 19 6 0 3.016108 4.736558 11.211094 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089848 6.417360 10.052414 22 6 0 0.857282 5.852929 10.892013 23 6 0 2.034549 5.316106 10.349397 24 6 0 2.251875 5.351108 8.964618 25 6 0 1.295168 5.914847 8.134208 26 6 0 0.062803 9.644539 2.768817 27 6 0 1.203593 9.323566 2.033326 28 6 0 1.350491 9.800577 0.738714 29 6 0 0.394074 10.599764 0.128404 30 6 0 -0.749447 10.926331 0.851616 31 6 0 -0.894094 10.448234 2.145016 32 1 0 4.024329 11.735890 5.972598 33 1 0 0.793090 12.501579 3.462204 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242516 8.956698 4.125366 36 1 0 -2.739548 7.104388 8.979594 37 1 0 -0.985674 6.851924 10.484636 38 1 0 0.697503 5.832505 11.965098 39 1 0 3.163852 4.934728 8.549106 40 1 0 1.454585 5.937095 7.061522 41 1 0 1.972573 8.706205 2.480967 42 1 0 0.543271 10.955761 -0.885245 43 1 0 -1.529943 11.547876 0.425555 44 1 0 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6.302273 9.520393 4.940307 5.874667 18 C 2.541743 6.310381 8.754561 4.026056 5.293268 19 C 8.184122 11.505263 12.134592 7.885956 9.077235 20 C 3.979970 7.583787 9.424357 4.683585 5.987961 21 C 4.700469 8.667724 10.763030 5.996163 6.959752 22 C 6.075080 9.888217 11.539874 6.874580 7.862198 23 C 6.759610 10.151812 11.112330 6.676527 7.915711 24 C 6.290313 9.249872 9.821357 5.529445 7.076598 25 C 4.973014 7.936106 8.907136 4.400268 6.065423 26 C 5.254803 2.375983 3.627868 2.357660 2.958236 27 C 6.423556 3.626439 2.351181 2.647254 3.572695 28 C 7.602492 4.082157 1.346370 4.033693 4.571825 29 C 7.848440 3.620342 2.355929 4.946532 5.045913 30 C 6.926562 2.346919 3.614125 4.796942 4.628586 31 C 5.593915 1.355657 4.073110 3.684524 3.622353 32 H 7.993145 6.874622 6.524423 4.708022 3.122810 33 H 6.729279 3.345969 4.853500 4.245980 2.133530 34 H 4.077171 4.769232 5.746971 0.978843 3.236525 35 H 2.858949 2.265104 6.244399 3.361204 4.105492 36 H 2.451057 7.214416 10.600126 6.001663 6.793050 37 H 4.426903 8.677652 11.295134 6.499866 7.202829 38 H 6.776671 10.749578 12.580432 7.893363 8.701764 39 H 7.115665 9.692853 9.658220 5.725042 7.416868 40 H 4.911200 7.321504 7.915049 3.567337 5.592957 41 H 6.561677 4.514853 2.593004 2.248522 3.694349 42 H 8.887261 4.508548 2.599744 5.991392 6.008594 43 H 7.368475 2.559787 4.514127 5.766983 5.365382 44 H 4.108771 2.313050 6.128052 3.364909 2.072401 45 H 3.472707 3.844665 6.735631 2.717749 2.046475 46 H 4.221851 4.646618 5.538240 2.604043 5.144143 47 H 3.518553 4.379327 6.626886 3.933247 5.938436 48 H 4.646063 3.475216 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428507 6.389526 0.000000 9 N 9.081496 11.159265 7.616897 0.000000 10 C 1.321597 1.358164 5.708855 9.847174 0.000000 11 C 2.203400 1.322040 5.621478 11.238795 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466749 13 C 3.268456 4.342348 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327312 6.707199 16 C 4.710361 6.397649 1.304286 8.879956 5.967921 17 C 5.995950 8.001188 2.305011 7.760186 7.316417 18 C 5.206662 7.320453 1.376170 6.856125 6.510853 19 C 8.152008 10.289283 6.471223 1.163349 9.004589 20 C 5.574109 7.803876 2.454857 5.389471 6.796541 21 C 6.461083 8.718086 3.724407 4.831536 7.647014 22 C 7.173944 9.428391 4.867728 3.509041 8.249359 23 C 7.105597 9.309186 5.075066 2.592284 8.079787 24 C 6.307126 8.456225 4.238823 3.509309 7.275636 25 C 5.491002 7.664851 2.858262 4.832211 6.593777 26 C 3.957308 4.230372 4.394375 11.253221 4.541345 27 C 4.286077 4.257650 5.157090 11.402457 4.592472 28 C 5.350223 4.781214 6.512012 12.711424 5.402508 29 C 6.050873 5.254137 7.185998 13.809725 6.094622 30 C 5.823023 5.227636 6.663084 13.695346 6.055385 31 C 4.846133 4.735492 5.331358 12.482889 5.329142 32 H 2.100622 2.150663 6.334508 9.547350 1.081666 33 H 3.230931 2.150410 6.103766 12.181700 3.146732 34 H 3.242913 4.991493 1.871944 8.084205 4.357467 35 H 5.084452 6.085208 3.317764 10.924894 6.118981 36 H 6.859867 8.892864 3.349003 7.722092 8.169687 37 H 6.823205 9.041304 4.065997 5.637484 8.038970 38 H 7.994285 10.234705 5.828121 3.490079 9.040871 39 H 6.579750 8.605967 4.881072 3.490956 7.420523 40 H 5.109544 7.161738 2.511448 5.648274 6.179800 41 H 4.072305 4.328924 4.902363 10.586837 4.387579 42 H 6.988027 5.959681 8.262317 14.807604 6.902067 43 H 6.628136 5.917566 7.425748 14.614082 6.839481 44 H 3.262658 3.967568 4.052656 10.891568 4.125048 45 H 2.527293 4.201078 2.745480 9.134490 3.762570 46 H 5.591094 6.853021 2.959147 9.580229 6.575724 47 H 6.617683 7.836872 3.472863 10.541550 7.684961 48 H 6.028983 6.810038 4.157530 11.270972 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162685 4.732624 4.781309 3.914690 4.691849 18 C 6.619407 4.331682 4.226573 3.661959 4.345280 19 C 10.280594 8.883286 8.850660 8.888979 9.228016 20 C 7.320906 5.299317 5.225560 4.916103 5.463685 21 C 8.295172 6.323275 6.462106 6.129651 6.763749 22 C 9.166425 7.399293 7.522800 7.323881 7.871965 23 C 9.169166 7.597751 7.555083 7.514610 7.902885 24 C 8.297756 6.772575 6.532898 6.569573 6.831093 25 C 7.331496 5.582447 5.284264 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558752 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494171 5.048796 4.347016 5.135731 5.138188 30 C 4.200634 4.366722 3.844402 4.425720 4.666270 31 C 3.551991 3.092127 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552553 33 H 1.080664 2.847614 3.526469 4.801397 5.821327 34 H 4.364527 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745084 2.170146 1.093045 2.158209 36 H 8.081048 5.685923 5.840131 4.953269 5.697665 37 H 8.534669 6.468513 6.753654 6.299214 7.052495 38 H 9.997847 8.253954 8.482715 8.257844 8.857758 39 H 8.554456 7.242218 6.880403 7.045089 7.164561 40 H 6.798020 5.117194 4.578753 4.582200 4.735993 41 H 3.863598 3.802569 2.722949 3.875167 3.838187 42 H 5.318179 6.093941 5.431337 6.189491 6.109525 43 H 4.864054 5.049452 4.694523 5.099558 5.379666 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217397 5.715611 10.202075 6.705109 27 C 4.868782 7.214310 6.515926 10.419082 7.308474 28 C 6.129101 8.515565 7.875227 11.751140 8.693058 29 C 6.577132 8.977056 8.523976 12.809304 9.494952 30 C 5.864787 8.201889 7.933824 12.641657 9.044854 31 C 4.514005 6.830158 6.574579 11.406432 7.713091 32 H 6.758577 7.926639 7.031033 8.800511 7.105371 33 H 5.676882 7.564076 7.156316 11.192973 8.008637 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215517 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110273 6.236282 9.646874 6.839744 42 H 7.644926 10.048575 9.603941 13.824428 10.567568 43 H 6.510081 8.765701 8.639047 13.542101 9.826071 44 H 3.359325 5.080101 4.953207 9.799765 6.063423 45 H 2.559076 3.872503 3.486169 8.044683 4.415592 46 H 2.756284 4.797774 4.168815 8.517942 5.050221 47 H 2.702939 4.532680 4.420993 9.432990 5.596840 48 H 3.435156 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849429 6.649567 27 C 8.626981 9.520588 9.268617 8.057426 6.989170 28 C 10.013278 10.904891 10.627494 9.395518 8.354357 29 C 10.780198 11.772947 11.622259 10.444065 9.319512 30 C 10.267453 11.363563 11.376867 10.291348 9.073674 31 C 8.911886 10.034645 10.110764 9.076606 7.823994 32 H 7.864993 8.296992 8.020550 7.270434 6.782729 33 H 9.012668 9.970493 10.030237 9.139685 8.091028 34 H 5.029852 5.920564 5.767982 4.661209 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951578 8.567893 7.305642 6.341110 42 H 11.858765 12.839054 12.658862 11.460857 10.359859 43 H 11.003295 12.152285 12.248396 11.207930 9.956686 44 H 7.008984 8.164315 8.484993 7.726777 6.498041 45 H 5.334334 6.431875 6.740045 6.042487 4.861836 46 H 6.414724 7.393658 7.255674 6.089224 4.861900 47 H 6.811126 7.960446 8.092355 7.110080 5.798260 48 H 7.818086 8.910453 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507418 5.412368 6.187761 6.973101 7.047608 33 H 3.029320 3.508557 3.876016 3.858799 3.417016 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048073 5.009116 5.062310 4.101970 36 H 7.271815 8.289978 9.586967 10.019022 9.199553 37 H 8.272356 9.073397 10.446779 11.099619 10.461915 38 H 9.975272 10.539626 11.924918 12.764253 12.310574 39 H 8.075306 8.096907 9.379072 10.520101 10.510213 40 H 5.840336 6.067449 7.410481 8.422191 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977532 4.907892 4.960294 4.030882 45 H 3.453172 4.465107 5.683950 6.108610 5.413791 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363908 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985362 4.936097 0.000000 35 H 2.822182 7.099966 4.713902 3.478382 0.000000 36 H 7.829333 8.731716 8.488273 5.171523 5.219350 37 H 9.082460 8.325367 9.186792 5.558732 6.815426 38 H 10.966866 9.045871 10.806706 6.942822 8.936761 39 H 9.374329 7.323566 9.420951 4.961557 8.060678 40 H 7.073804 6.435477 7.515658 2.703092 5.604246 41 H 3.371247 5.057685 4.093760 3.176213 4.531421 42 H 3.392062 7.730225 4.620852 6.934218 6.071498 43 H 2.137771 7.852068 3.940466 6.552809 4.572808 44 H 2.797310 5.163314 2.684333 3.641833 2.564976 45 H 4.096399 4.613537 3.793061 2.552805 3.055609 46 H 4.260120 7.310127 6.158565 2.615636 3.063795 47 H 4.433354 8.529829 6.745896 3.862466 2.517341 48 H 3.079646 7.765013 5.621519 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732027 9.991631 7.243307 5.377524 42 H 11.087155 12.184142 13.834842 11.494662 9.442913 43 H 9.714902 11.114554 13.068590 11.478569 9.188272 44 H 5.966014 7.011574 8.965274 8.253404 6.074690 45 H 4.771264 5.428257 7.243927 6.627379 4.575198 46 H 5.814012 6.860878 8.424756 6.308679 3.967763 47 H 5.432705 7.011867 8.900497 7.515366 5.117010 48 H 6.732086 8.111647 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956906 4.509785 0.000000 45 H 4.539669 7.164236 6.067646 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758804 4.400523 47 H 4.916988 6.925738 6.014434 4.911435 4.844902 48 H 3.563082 5.188445 4.586215 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678377842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134314668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000183 -0.000003018 -0.000001924 2 9 -0.000000443 -0.000001630 -0.000000817 3 9 0.000002088 0.000002627 0.000001306 4 8 0.000000650 0.000000627 0.000000609 5 7 -0.000002003 0.000000702 0.000000957 6 7 -0.000002384 0.000001484 0.000001213 7 7 -0.000002828 0.000002356 0.000002020 8 7 0.000000436 -0.000000865 -0.000000751 9 7 0.000000143 0.000001961 0.000001241 10 6 -0.000002672 0.000002213 0.000001904 11 6 -0.000002329 0.000000922 0.000000979 12 6 -0.000001432 -0.000000254 0.000000052 13 6 0.000000075 -0.000000201 -0.000000160 14 6 0.000000769 -0.000001242 -0.000000963 15 6 0.000002297 -0.000001209 -0.000001217 16 6 0.000000423 -0.000001534 -0.000001052 17 6 -0.000000368 -0.000002567 -0.000001484 18 6 0.000000019 -0.000001365 -0.000000932 19 6 0.000000051 0.000001416 0.000000852 20 6 0.000000028 -0.000000693 -0.000000487 21 6 -0.000000673 -0.000001100 -0.000000423 22 6 -0.000000758 -0.000000348 -0.000000109 23 6 0.000000158 0.000000666 0.000000384 24 6 0.000000812 0.000001097 0.000000565 25 6 0.000000813 0.000000410 0.000000119 26 6 0.000000416 0.000000231 -0.000000058 27 6 0.000001103 0.000001288 0.000000634 28 6 0.000001586 0.000001557 0.000000675 29 6 0.000001088 0.000000876 0.000000344 30 6 0.000000390 -0.000000202 -0.000000193 31 6 0.000000237 -0.000000605 -0.000000325 32 1 -0.000002997 0.000003061 0.000002507 33 1 -0.000002291 0.000000687 0.000000838 34 1 0.000000563 0.000000505 0.000000131 35 1 0.000000368 -0.000001966 -0.000001334 36 1 -0.000000750 -0.000003147 -0.000001869 37 1 -0.000001306 -0.000001903 -0.000000963 38 1 -0.000001247 -0.000000692 -0.000000221 39 1 0.000001375 0.000001943 0.000000967 40 1 0.000001341 0.000000704 0.000000214 41 1 0.000001447 0.000001863 0.000000885 42 1 0.000001375 0.000001151 0.000000454 43 1 0.000000165 -0.000000809 -0.000000554 44 1 -0.000001854 -0.000001011 -0.000000323 45 1 -0.000001723 -0.000000683 -0.000000147 46 1 0.000002695 -0.000000426 -0.000000763 47 1 0.000002735 -0.000001908 -0.000001712 48 1 0.000002593 -0.000000967 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000056 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= -4.23D-11 DEPred=-9.07D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.33771344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000018 0.000004 NO Predicted change in Energy=-9.729015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706260 2 9 0 -2.014386 10.796720 2.824222 3 9 0 2.463627 9.476468 0.054184 4 8 0 1.049206 8.394200 4.507266 5 7 0 1.083069 11.159940 5.095575 6 7 0 2.108600 10.875453 5.924760 7 7 0 2.701070 12.489791 4.454109 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815004 4.264359 11.912643 10 6 0 3.051117 11.699774 5.501940 11 6 0 1.454287 12.114816 4.224517 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084109 9.167655 4.204790 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376610 7.099726 3.447345 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201419 7.296700 8.061921 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016112 4.736568 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089855 6.417345 10.052412 22 6 0 0.857275 5.852916 10.892011 23 6 0 2.034553 5.316114 10.349397 24 6 0 2.251888 5.351134 8.964620 25 6 0 1.295180 5.914871 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033316 28 6 0 1.350477 9.800570 0.738703 29 6 0 0.394059 10.599759 0.128396 30 6 0 -0.749457 10.926331 0.851613 31 6 0 -0.894098 10.448236 2.145015 32 1 0 4.024322 11.735878 5.972652 33 1 0 0.793137 12.501553 3.462185 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956703 4.125366 36 1 0 -2.739550 7.104383 8.979589 37 1 0 -0.985690 6.851893 10.484632 38 1 0 0.697489 5.832478 11.965094 39 1 0 3.163873 4.934770 8.549110 40 1 0 1.454605 5.937132 7.061525 41 1 0 1.972565 8.706199 2.480954 42 1 0 0.543251 10.955753 -0.885254 43 1 0 -1.529954 11.547878 0.425555 44 1 0 -0.974893 11.057113 4.874052 45 1 0 -0.276505 10.078921 6.177709 46 1 0 -0.498334 6.482903 3.651043 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346462 7.412723 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241502 4.796022 0.000000 5 N 5.414207 3.858134 5.491415 2.827821 0.000000 6 N 5.917866 5.159316 6.045400 3.047659 1.349146 7 N 7.604107 5.268638 5.338150 4.416486 2.190414 8 N 2.553794 5.229297 7.394497 2.727037 4.351485 9 N 9.344855 12.619546 13.023646 8.918791 10.073973 10 C 7.198367 5.800431 5.913229 3.990469 2.080810 11 C 6.559024 3.966093 5.036996 3.753268 1.344743 12 C 4.052472 3.005785 5.794374 2.422953 1.442423 13 C 4.016679 2.878505 4.879944 1.405037 2.474874 14 C 2.853982 2.985705 5.900306 2.441653 3.831605 15 C 3.744804 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200160 7.172787 2.922469 4.250478 17 C 1.714943 6.302271 9.520393 4.940308 5.874665 18 C 2.541743 6.310377 8.754562 4.026056 5.293261 19 C 8.184123 11.505259 12.134601 7.885956 9.077221 20 C 3.979970 7.583783 9.424361 4.683585 5.987950 21 C 4.700469 8.667726 10.763041 5.996170 6.959755 22 C 6.075080 9.888218 11.539886 6.874585 7.862197 23 C 6.759611 10.151808 11.112338 6.676527 7.915697 24 C 6.290315 9.249864 9.821358 5.529439 7.076572 25 C 4.973016 7.936097 8.907134 4.400260 6.065396 26 C 5.254803 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647258 3.572707 28 C 7.602490 4.082157 1.346369 4.033697 4.571841 29 C 7.848437 3.620342 2.355929 4.946535 5.045929 30 C 6.926559 2.346919 3.614125 4.796944 4.628599 31 C 5.593913 1.355657 4.073110 3.684525 3.622363 32 H 7.993129 6.874636 6.524490 4.708023 3.122810 33 H 6.729297 3.345988 4.853468 4.245953 2.133529 34 H 4.077171 4.769228 5.746976 0.978843 3.236514 35 H 2.858949 2.265101 6.244394 3.361204 4.105493 36 H 2.451056 7.214413 10.600127 6.001664 6.793049 37 H 4.426902 8.677658 11.295150 6.499878 7.202844 38 H 6.776670 10.749582 12.580448 7.893372 8.701771 39 H 7.115666 9.692841 9.658215 5.725030 7.416831 40 H 4.911202 7.321491 7.915040 3.567320 5.592917 41 H 6.561677 4.514852 2.593004 2.248527 3.694359 42 H 8.887257 4.508549 2.599745 5.991396 6.008611 43 H 7.368472 2.559788 4.514127 5.766985 5.365395 44 H 4.108787 2.313040 6.128049 3.364909 2.072402 45 H 3.472705 3.844651 6.735639 2.717752 2.046474 46 H 4.221846 4.646619 5.538234 2.604046 5.144140 47 H 3.518545 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475220 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428489 6.389508 0.000000 9 N 9.081472 11.159225 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847133 0.000000 11 C 2.203400 1.322040 5.621466 11.238770 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268463 4.342347 2.936243 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156345 10.327315 6.707202 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995932 8.001181 2.305011 7.760186 7.316399 18 C 5.206641 7.320437 1.376170 6.856125 6.510830 19 C 8.151983 10.289245 6.471223 1.163349 9.004549 20 C 5.574085 7.803852 2.454857 5.389471 6.796511 21 C 6.461071 8.718076 3.724410 4.831536 7.646996 22 C 7.173930 9.428375 4.867730 3.509040 8.249336 23 C 7.105572 9.309152 5.075066 2.592284 8.079750 24 C 6.307090 8.456175 4.238823 3.509310 7.275585 25 C 5.490965 7.664805 2.858261 4.832212 6.593728 26 C 3.957329 4.230384 4.394375 11.253223 4.541367 27 C 4.286112 4.257665 5.157090 11.402462 4.592506 28 C 5.350263 4.781240 6.512012 12.711431 5.402553 29 C 6.050908 5.254171 7.185997 13.809730 6.094667 30 C 5.823049 5.227669 6.663082 13.695348 6.055420 31 C 4.846151 4.735515 5.331356 12.482890 5.329166 32 H 2.100622 2.150663 6.334484 9.547298 1.081666 33 H 3.230931 2.150410 6.103757 12.181678 3.146732 34 H 3.242906 4.991472 1.871942 8.084206 4.357453 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859848 8.892859 3.349004 7.722093 8.169669 37 H 6.823203 9.041310 4.066001 5.637483 8.038966 38 H 7.994278 10.234698 5.828123 3.490079 9.040857 39 H 6.579706 8.605902 4.881070 3.490957 7.420460 40 H 5.109497 7.161678 2.511446 5.648274 6.179741 41 H 4.072341 4.328929 4.902364 10.586845 4.387609 42 H 6.988065 5.959720 8.262316 14.807610 6.902116 43 H 6.628158 5.917602 7.425745 14.614083 6.839515 44 H 3.262655 3.967572 4.052662 10.891574 4.125047 45 H 2.527286 4.201077 2.745478 9.134497 3.762566 46 H 5.591099 6.853015 2.959149 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028994 6.810043 4.157531 11.270975 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732630 4.781311 3.914690 4.691846 18 C 6.619399 4.331685 4.226574 3.661960 4.345279 19 C 10.280570 8.883288 8.850662 8.888980 9.228018 20 C 7.320892 5.299319 5.225562 4.916104 5.463686 21 C 8.295173 6.323289 6.462114 6.129654 6.763748 22 C 9.166422 7.399305 7.522807 7.323883 7.871964 23 C 9.169144 7.597753 7.555084 7.514611 7.902887 24 C 8.297718 6.772568 6.532894 6.569572 6.831097 25 C 7.331461 5.582438 5.284258 5.209782 5.523498 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697692 29 C 4.494183 5.048797 4.347016 5.135727 5.138183 30 C 4.200650 4.366721 3.844401 4.425717 4.666267 31 C 3.552003 3.092124 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801395 5.821319 34 H 4.364506 2.663456 1.921355 2.472200 3.049019 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697661 37 H 8.534687 6.468535 6.753667 6.299219 7.052492 38 H 9.997852 8.253970 8.482725 8.257848 8.857756 39 H 8.554405 7.242203 6.880394 7.045087 7.164567 40 H 6.797970 5.117175 4.578740 4.582197 4.736000 41 H 3.863585 3.802575 2.722950 3.875165 3.838182 42 H 5.318192 6.093943 5.431337 6.189487 6.109520 43 H 4.864075 5.049449 4.694522 5.099555 5.379664 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515927 10.419087 7.308477 28 C 6.129099 8.515566 7.875228 11.751147 8.693061 29 C 6.577130 8.977055 8.523975 12.809308 9.494953 30 C 5.864784 8.201887 7.933822 12.641658 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758562 7.926613 7.031003 8.800460 7.105333 33 H 5.676883 7.564088 7.156315 11.192953 8.008630 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110276 6.236285 9.646881 6.839748 42 H 7.644923 10.048574 9.603941 13.824433 10.567570 43 H 6.510078 8.765698 8.639045 13.542102 9.826070 44 H 3.359333 5.080116 4.953218 9.799771 6.063432 45 H 2.559070 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797771 4.168814 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626991 9.520597 9.268621 8.057425 6.989167 28 C 10.013288 10.904902 10.627499 9.395517 8.354354 29 C 10.780206 11.772956 11.622262 10.444062 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911891 10.034650 10.110764 9.076601 7.823987 32 H 7.864965 8.296958 8.020501 7.270374 6.782673 33 H 9.012677 9.970496 10.030221 9.139651 8.090997 34 H 5.029858 5.920569 5.767982 4.661204 3.470830 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951590 8.567900 7.305642 6.341108 42 H 11.858773 12.839062 12.658866 11.460856 10.359855 43 H 11.003300 12.152290 12.248397 11.207925 9.956681 44 H 7.009004 8.164333 8.485000 7.726775 6.498038 45 H 5.334350 6.431890 6.740051 6.042483 4.861830 46 H 6.414723 7.393657 7.255677 6.089229 4.861905 47 H 6.811121 7.960442 8.092357 7.110087 5.798268 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412411 6.187818 6.973156 7.047650 33 H 3.029304 3.508527 3.875990 3.858787 3.417017 34 H 3.192591 3.612348 4.998958 5.878807 5.632100 35 H 2.761855 4.048069 5.009112 5.062305 4.101965 36 H 7.271816 8.289980 9.586968 10.019020 9.199551 37 H 8.272369 9.073412 10.446794 11.099631 10.461926 38 H 9.975282 10.539640 11.924932 12.764265 12.310583 39 H 8.075298 8.096900 9.379066 10.520094 10.510205 40 H 5.840324 6.067438 7.410471 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960287 4.030873 45 H 3.453172 4.465112 5.683955 6.108610 5.413787 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009214 4.748961 5.679623 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363936 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985349 4.936073 0.000000 35 H 2.822178 7.099968 4.713912 3.478381 0.000000 36 H 7.829332 8.731688 8.488290 5.171523 5.219350 37 H 9.082471 8.325352 9.186818 5.558741 6.815431 38 H 10.966874 9.045845 10.806719 6.942830 8.936764 39 H 9.374319 7.323494 9.420902 4.961548 8.060676 40 H 7.073792 6.435413 7.515611 2.703076 5.604244 41 H 3.371247 5.057728 4.093724 3.176219 4.531418 42 H 3.392061 7.730286 4.620841 6.934221 6.071492 43 H 2.137772 7.852109 3.940478 6.552809 4.572804 44 H 2.797302 5.163312 2.684344 3.641834 2.564980 45 H 4.096393 4.613531 3.793066 2.552806 3.055599 46 H 4.260120 7.310132 6.158548 2.615640 3.063795 47 H 4.433352 8.529830 6.745892 3.862468 2.517341 48 H 3.079646 7.765029 5.621510 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732043 9.991647 7.243301 5.377513 42 H 11.087153 12.184155 13.834854 11.494656 9.442904 43 H 9.714899 11.114563 13.068598 11.478560 9.188262 44 H 5.966031 7.011604 8.965297 8.253394 6.074677 45 H 4.771268 5.428281 7.243947 6.627369 4.575182 46 H 5.814007 6.860874 8.424754 6.308687 3.967773 47 H 5.432698 7.011857 8.900490 7.515377 5.117024 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956899 4.509775 0.000000 45 H 4.539678 7.164237 6.067639 1.773169 0.000000 46 H 3.523847 6.455175 6.092782 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844896 48 H 3.563076 5.188438 4.586214 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677884095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133821186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2826 1734. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000247 -0.000003008 -0.000001853 2 9 -0.000000559 -0.000001549 -0.000001054 3 9 0.000002147 0.000002635 0.000001279 4 8 0.000000586 0.000000889 0.000000106 5 7 -0.000002047 0.000000650 0.000000676 6 7 -0.000002155 0.000001413 0.000001387 7 7 -0.000002761 0.000001984 0.000001738 8 7 0.000000402 -0.000000894 -0.000000549 9 7 0.000000065 0.000001999 0.000001184 10 6 -0.000002761 0.000002366 0.000002016 11 6 -0.000002489 0.000001332 0.000001360 12 6 -0.000001395 -0.000000442 0.000000012 13 6 0.000000181 -0.000000111 -0.000000103 14 6 0.000000741 -0.000001354 -0.000000946 15 6 0.000002294 -0.000001080 -0.000001066 16 6 0.000000332 -0.000001735 -0.000001146 17 6 -0.000000365 -0.000002531 -0.000001623 18 6 0.000000044 -0.000001424 -0.000000853 19 6 0.000000369 0.000001253 0.000001072 20 6 0.000000025 -0.000000665 -0.000000382 21 6 -0.000000734 -0.000001012 -0.000000714 22 6 -0.000000700 -0.000000368 -0.000000103 23 6 -0.000000064 0.000000761 0.000000420 24 6 0.000000787 0.000001097 0.000000402 25 6 0.000000691 0.000000421 0.000000112 26 6 0.000000615 0.000000122 0.000000097 27 6 0.000001218 0.000001234 0.000000576 28 6 0.000001361 0.000001596 0.000000827 29 6 0.000001149 0.000000860 0.000000343 30 6 0.000000499 -0.000000228 -0.000000229 31 6 0.000000084 -0.000000474 -0.000000400 32 1 -0.000003000 0.000003045 0.000002461 33 1 -0.000002301 0.000000710 0.000000864 34 1 0.000000544 0.000000404 0.000000242 35 1 0.000000346 -0.000002007 -0.000001316 36 1 -0.000000650 -0.000003145 -0.000001879 37 1 -0.000001280 -0.000001877 -0.000000974 38 1 -0.000001209 -0.000000686 -0.000000183 39 1 0.000001399 0.000001902 0.000001001 40 1 0.000001318 0.000000705 0.000000220 41 1 0.000001464 0.000001827 0.000000941 42 1 0.000001359 0.000001142 0.000000508 43 1 0.000000146 -0.000000816 -0.000000541 44 1 -0.000001797 -0.000001040 -0.000000308 45 1 -0.000001687 -0.000000566 -0.000000048 46 1 0.000002720 -0.000000434 -0.000000763 47 1 0.000002718 -0.000001951 -0.000001729 48 1 0.000002599 -0.000000953 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000063 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= -6.37D-12 DEPred=-9.73D-12 R= 6.54D-01 Trust test= 6.54D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.34175984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.088167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706263 2 9 0 -2.014386 10.796715 2.824216 3 9 0 2.463646 9.476480 0.054202 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083062 11.159945 5.095569 6 7 0 2.108612 10.875455 5.924731 7 7 0 2.701043 12.489815 4.454089 8 7 0 -0.529425 7.361496 6.476580 9 7 0 3.815000 4.264348 11.912642 10 6 0 3.051115 11.699786 5.501903 11 6 0 1.454256 12.114837 4.224518 12 6 0 -0.144479 10.404084 5.144580 13 6 0 -0.084109 9.167652 4.204793 14 6 0 -1.387659 8.321987 4.372564 15 6 0 -1.376608 7.099723 3.447346 16 6 0 -1.519676 7.874206 5.800050 17 6 0 -2.201418 7.296703 8.061925 18 6 0 -0.888164 7.035727 7.764612 19 6 0 3.016109 4.736558 11.211094 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089848 6.417360 10.052414 22 6 0 0.857282 5.852929 10.892013 23 6 0 2.034549 5.316106 10.349397 24 6 0 2.251875 5.351108 8.964618 25 6 0 1.295168 5.914847 8.134207 26 6 0 0.062803 9.644539 2.768817 27 6 0 1.203593 9.323566 2.033327 28 6 0 1.350491 9.800577 0.738715 29 6 0 0.394075 10.599764 0.128404 30 6 0 -0.749446 10.926331 0.851615 31 6 0 -0.894094 10.448234 2.145016 32 1 0 4.024329 11.735890 5.972596 33 1 0 0.793088 12.501580 3.462205 34 1 0 0.850101 7.942038 5.352280 35 1 0 -2.242517 8.956698 4.125367 36 1 0 -2.739548 7.104389 8.979594 37 1 0 -0.985674 6.851925 10.484636 38 1 0 0.697504 5.832505 11.965098 39 1 0 3.163852 4.934728 8.549106 40 1 0 1.454585 5.937094 7.061522 41 1 0 1.972573 8.706205 2.480968 42 1 0 0.543272 10.955761 -0.885244 43 1 0 -1.529943 11.547876 0.425554 44 1 0 -0.974899 11.057103 4.874064 45 1 0 -0.276495 10.078915 6.177716 46 1 0 -0.498331 6.482900 3.651045 47 1 0 -2.273692 6.494699 3.601346 48 1 0 -1.346459 7.412721 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796016 0.000000 5 N 5.414206 3.858130 5.491398 2.827829 0.000000 6 N 5.917880 5.159312 6.045353 3.047653 1.349146 7 N 7.604106 5.268619 5.338122 4.416502 2.190414 8 N 2.553794 5.229302 7.394496 2.727038 4.351496 9 N 9.344855 12.619550 13.023635 8.918791 10.073988 10 C 7.198378 5.800418 5.913177 3.990473 2.080810 11 C 6.559015 3.966077 5.036996 3.753289 1.344743 12 C 4.052467 3.005794 5.794369 2.422953 1.442423 13 C 4.016678 2.878508 4.879942 1.405037 2.474874 14 C 2.853982 2.985707 5.900310 2.441652 3.831606 15 C 3.744808 3.802999 5.648889 2.946805 5.025138 16 C 1.735294 4.200164 7.172789 2.922469 4.250484 17 C 1.714943 6.302274 9.520393 4.940307 5.874667 18 C 2.541743 6.310381 8.754560 4.026056 5.293268 19 C 8.184123 11.505264 12.134591 7.885956 9.077236 20 C 3.979970 7.583788 9.424356 4.683585 5.987961 21 C 4.700469 8.667725 10.763029 5.996163 6.959752 22 C 6.075080 9.888218 11.539873 6.874580 7.862198 23 C 6.759610 10.151812 11.112330 6.676527 7.915711 24 C 6.290313 9.249873 9.821357 5.529445 7.076598 25 C 4.973014 7.936107 8.907135 4.400268 6.065423 26 C 5.254803 2.375983 3.627868 2.357660 2.958236 27 C 6.423555 3.626439 2.351181 2.647253 3.572695 28 C 7.602492 4.082157 1.346370 4.033692 4.571825 29 C 7.848440 3.620342 2.355929 4.946531 5.045913 30 C 6.926562 2.346919 3.614125 4.796942 4.628586 31 C 5.593915 1.355657 4.073110 3.684524 3.622353 32 H 7.993145 6.874622 6.524419 4.708022 3.122810 33 H 6.729279 3.345969 4.853502 4.245981 2.133530 34 H 4.077171 4.769232 5.746970 0.978843 3.236526 35 H 2.858949 2.265104 6.244399 3.361204 4.105492 36 H 2.451057 7.214417 10.600126 6.001663 6.793050 37 H 4.426903 8.677652 11.295134 6.499866 7.202829 38 H 6.776671 10.749579 12.580431 7.893363 8.701764 39 H 7.115665 9.692853 9.658219 5.725042 7.416868 40 H 4.911200 7.321505 7.915048 3.567337 5.592957 41 H 6.561676 4.514853 2.593004 2.248521 3.694349 42 H 8.887261 4.508548 2.599744 5.991392 6.008594 43 H 7.368476 2.559787 4.514127 5.766983 5.365382 44 H 4.108770 2.313052 6.128053 3.364909 2.072401 45 H 3.472708 3.844667 6.735631 2.717749 2.046475 46 H 4.221851 4.646618 5.538240 2.604042 5.144143 47 H 3.518553 4.379327 6.626886 3.933247 5.938436 48 H 4.646063 3.475216 4.927560 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428508 6.389526 0.000000 9 N 9.081497 11.159266 7.616897 0.000000 10 C 1.321597 1.358164 5.708855 9.847175 0.000000 11 C 2.203400 1.322040 5.621479 11.238796 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268455 4.342348 2.936243 9.932592 4.233655 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327313 6.707199 16 C 4.710362 6.397650 1.304286 8.879957 5.967922 17 C 5.995951 8.001189 2.305011 7.760186 7.316418 18 C 5.206662 7.320453 1.376170 6.856125 6.510854 19 C 8.152008 10.289284 6.471223 1.163349 9.004590 20 C 5.574109 7.803876 2.454857 5.389471 6.796542 21 C 6.461084 8.718086 3.724407 4.831536 7.647015 22 C 7.173945 9.428392 4.867728 3.509041 8.249360 23 C 7.105597 9.309187 5.075066 2.592284 8.079788 24 C 6.307126 8.456226 4.238823 3.509310 7.275637 25 C 5.491002 7.664852 2.858262 4.832212 6.593777 26 C 3.957307 4.230371 4.394375 11.253221 4.541344 27 C 4.286076 4.257649 5.157090 11.402456 4.592470 28 C 5.350221 4.781212 6.512012 12.711424 5.402506 29 C 6.050871 5.254135 7.185998 13.809725 6.094621 30 C 5.823022 5.227635 6.663084 13.695346 6.055384 31 C 4.846133 4.735491 5.331359 12.482890 5.329141 32 H 2.100622 2.150663 6.334509 9.547351 1.081666 33 H 3.230931 2.150410 6.103766 12.181701 3.146732 34 H 3.242913 4.991493 1.871944 8.084206 4.357468 35 H 5.084453 6.085208 3.317764 10.924895 6.118981 36 H 6.859867 8.892864 3.349003 7.722092 8.169688 37 H 6.823205 9.041304 4.065997 5.637484 8.038971 38 H 7.994286 10.234706 5.828121 3.490079 9.040872 39 H 6.579750 8.605968 4.881072 3.490957 7.420524 40 H 5.109545 7.161739 2.511448 5.648275 6.179801 41 H 4.072303 4.328923 4.902362 10.586837 4.387577 42 H 6.988026 5.959679 8.262317 14.807603 6.902065 43 H 6.628135 5.917565 7.425748 14.614082 6.839480 44 H 3.262658 3.967568 4.052655 10.891568 4.125048 45 H 2.527293 4.201078 2.745480 9.134490 3.762570 46 H 5.591094 6.853021 2.959147 9.580229 6.575724 47 H 6.617683 7.836872 3.472863 10.541550 7.684961 48 H 6.028983 6.810037 4.157530 11.270972 6.880162 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481030 17 C 7.162685 4.732623 4.781309 3.914690 4.691849 18 C 6.619407 4.331682 4.226573 3.661959 4.345280 19 C 10.280594 8.883286 8.850661 8.888980 9.228016 20 C 7.320906 5.299316 5.225560 4.916103 5.463685 21 C 8.295172 6.323275 6.462106 6.129651 6.763749 22 C 9.166426 7.399293 7.522800 7.323881 7.871965 23 C 9.169167 7.597750 7.555083 7.514610 7.902885 24 C 8.297757 6.772575 6.532898 6.569573 6.831093 25 C 7.331497 5.582447 5.284264 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534757 3.001399 27 C 3.557435 3.558751 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494171 5.048796 4.347016 5.135731 5.138188 30 C 4.200633 4.366723 3.844402 4.425721 4.666270 31 C 3.551991 3.092128 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595790 7.552552 33 H 1.080664 2.847614 3.526470 4.801397 5.821328 34 H 4.364528 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745084 2.170146 1.093045 2.158209 36 H 8.081047 5.685922 5.840131 4.953269 5.697666 37 H 8.534669 6.468512 6.753654 6.299214 7.052495 38 H 9.997847 8.253953 8.482715 8.257844 8.857758 39 H 8.554457 7.242218 6.880404 7.045089 7.164561 40 H 6.798021 5.117194 4.578753 4.582200 4.735993 41 H 3.863598 3.802569 2.722948 3.875167 3.838187 42 H 5.318178 6.093942 5.431337 6.189492 6.109526 43 H 4.864053 5.049453 4.694523 5.099558 5.379666 44 H 2.727912 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988337 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217397 5.715611 10.202075 6.705109 27 C 4.868782 7.214310 6.515925 10.419082 7.308473 28 C 6.129101 8.515565 7.875227 11.751140 8.693058 29 C 6.577133 8.977057 8.523976 12.809304 9.494951 30 C 5.864787 8.201889 7.933824 12.641657 9.044854 31 C 4.514006 6.830158 6.574579 11.406432 7.713091 32 H 6.758577 7.926640 7.031034 8.800513 7.105372 33 H 5.676882 7.564076 7.156316 11.192974 8.008637 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215517 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889206 7.110273 6.236281 9.646873 6.839743 42 H 7.644926 10.048575 9.603941 13.824428 10.567568 43 H 6.510082 8.765701 8.639047 13.542101 9.826072 44 H 3.359325 5.080100 4.953206 9.799764 6.063422 45 H 2.559077 3.872503 3.486169 8.044683 4.415591 46 H 2.756284 4.797775 4.168815 8.517942 5.050221 47 H 2.702939 4.532681 4.420993 9.432991 5.596840 48 H 3.435156 5.726847 5.396893 10.189278 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849429 6.649567 27 C 8.626980 9.520587 9.268616 8.057426 6.989170 28 C 10.013278 10.904891 10.627494 9.395517 8.354356 29 C 10.780198 11.772947 11.622258 10.444065 9.319512 30 C 10.267453 11.363564 11.376867 10.291348 9.073674 31 C 8.911886 10.034645 10.110764 9.076606 7.823994 32 H 7.864994 8.296993 8.020551 7.270435 6.782730 33 H 9.012667 9.970493 10.030238 9.139686 8.091028 34 H 5.029852 5.920564 5.767982 4.661209 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567893 7.305642 6.341110 42 H 11.858765 12.839054 12.658862 11.460857 10.359859 43 H 11.003296 12.152285 12.248397 11.207930 9.956686 44 H 7.008983 8.164315 8.484993 7.726777 6.498041 45 H 5.334334 6.431875 6.740045 6.042486 4.861836 46 H 6.414724 7.393658 7.255675 6.089224 4.861900 47 H 6.811126 7.960446 8.092355 7.110080 5.798260 48 H 7.818086 8.910453 8.888918 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507416 5.412366 6.187758 6.973098 7.047606 33 H 3.029321 3.508558 3.876018 3.858801 3.417016 34 H 3.192590 3.612343 4.998954 5.878805 5.632099 35 H 2.761857 4.048073 5.009116 5.062311 4.101970 36 H 7.271815 8.289978 9.586967 10.019022 9.199553 37 H 8.272355 9.073396 10.446779 11.099619 10.461915 38 H 9.975272 10.539626 11.924918 12.764253 12.310574 39 H 8.075307 8.096907 9.379071 10.520101 10.510213 40 H 5.840336 6.067449 7.410481 8.422191 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977532 4.907892 4.960295 4.030883 45 H 3.453172 4.465106 5.683950 6.108610 5.413792 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009216 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363907 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985362 4.936098 0.000000 35 H 2.822182 7.099967 4.713902 3.478382 0.000000 36 H 7.829333 8.731717 8.488273 5.171523 5.219350 37 H 9.082460 8.325368 9.186791 5.558732 6.815426 38 H 10.966866 9.045872 10.806706 6.942822 8.936761 39 H 9.374329 7.323567 9.420952 4.961558 8.060679 40 H 7.073804 6.435478 7.515659 2.703092 5.604246 41 H 3.371247 5.057683 4.093761 3.176212 4.531421 42 H 3.392062 7.730222 4.620853 6.934218 6.071498 43 H 2.137771 7.852067 3.940466 6.552809 4.572809 44 H 2.797311 5.163314 2.684332 3.641833 2.564976 45 H 4.096400 4.613537 3.793061 2.552805 3.055610 46 H 4.260120 7.310127 6.158566 2.615636 3.063795 47 H 4.433354 8.529829 6.745896 3.862466 2.517341 48 H 3.079646 7.765013 5.621520 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185477 8.732026 9.991630 7.243306 5.377524 42 H 11.087155 12.184142 13.834842 11.494662 9.442913 43 H 9.714902 11.114554 13.068591 11.478569 9.188273 44 H 5.966013 7.011573 8.965273 8.253404 6.074690 45 H 4.771264 5.428256 7.243926 6.627378 4.575198 46 H 5.814012 6.860878 8.424756 6.308679 3.967763 47 H 5.432706 7.011867 8.900497 7.515366 5.117010 48 H 6.732086 8.111647 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956907 4.509786 0.000000 45 H 4.539668 7.164236 6.067647 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758804 4.400523 47 H 4.916988 6.925738 6.014434 4.911435 4.844903 48 H 3.563082 5.188445 4.586215 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678208440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134145268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 477. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2206 1202. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000201 -0.000003020 -0.000001916 2 9 -0.000000425 -0.000001642 -0.000000782 3 9 0.000002085 0.000002627 0.000001309 4 8 0.000000665 0.000000593 0.000000659 5 7 -0.000001996 0.000000739 0.000000975 6 7 -0.000002370 0.000001454 0.000001203 7 7 -0.000002858 0.000002371 0.000002032 8 7 0.000000459 -0.000000890 -0.000000723 9 7 0.000000161 0.000001950 0.000001254 10 6 -0.000002674 0.000002215 0.000001913 11 6 -0.000002307 0.000000900 0.000000935 12 6 -0.000001448 -0.000000259 0.000000043 13 6 0.000000087 -0.000000214 -0.000000166 14 6 0.000000777 -0.000001231 -0.000000983 15 6 0.000002302 -0.000001207 -0.000001223 16 6 0.000000426 -0.000001513 -0.000001045 17 6 -0.000000355 -0.000002573 -0.000001483 18 6 0.000000008 -0.000001348 -0.000000944 19 6 -0.000000056 0.000001480 0.000000764 20 6 0.000000027 -0.000000696 -0.000000488 21 6 -0.000000652 -0.000001107 -0.000000420 22 6 -0.000000695 -0.000000381 -0.000000125 23 6 0.000000168 0.000000662 0.000000384 24 6 0.000000815 0.000001089 0.000000643 25 6 0.000000813 0.000000405 0.000000141 26 6 0.000000380 0.000000249 -0.000000063 27 6 0.000001124 0.000001291 0.000000609 28 6 0.000001580 0.000001564 0.000000669 29 6 0.000001090 0.000000875 0.000000347 30 6 0.000000401 -0.000000203 -0.000000204 31 6 0.000000225 -0.000000608 -0.000000320 32 1 -0.000003000 0.000003062 0.000002508 33 1 -0.000002284 0.000000682 0.000000843 34 1 0.000000564 0.000000507 0.000000134 35 1 0.000000359 -0.000001952 -0.000001342 36 1 -0.000000749 -0.000003146 -0.000001880 37 1 -0.000001309 -0.000001902 -0.000000959 38 1 -0.000001246 -0.000000691 -0.000000235 39 1 0.000001364 0.000001948 0.000000970 40 1 0.000001345 0.000000704 0.000000205 41 1 0.000001445 0.000001866 0.000000878 42 1 0.000001374 0.000001151 0.000000457 43 1 0.000000166 -0.000000809 -0.000000553 44 1 -0.000001874 -0.000001003 -0.000000340 45 1 -0.000001733 -0.000000694 -0.000000143 46 1 0.000002697 -0.000000426 -0.000000761 47 1 0.000002733 -0.000001905 -0.000001708 48 1 0.000002593 -0.000000965 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000068 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.82D-12 DEPred=-1.09D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.22416250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.194544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706259 2 9 0 -2.014386 10.796720 2.824223 3 9 0 2.463625 9.476468 0.054182 4 8 0 1.049206 8.394200 4.507266 5 7 0 1.083069 11.159939 5.095575 6 7 0 2.108600 10.875453 5.924761 7 7 0 2.701072 12.489790 4.454111 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815004 4.264360 11.912644 10 6 0 3.051117 11.699773 5.501942 11 6 0 1.454288 12.114815 4.224517 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387658 8.321990 4.372562 15 6 0 -1.376610 7.099726 3.447345 16 6 0 -1.519674 7.874211 5.800049 17 6 0 -2.201419 7.296700 8.061921 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016112 4.736568 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089855 6.417346 10.052411 22 6 0 0.857275 5.852917 10.892011 23 6 0 2.034553 5.316114 10.349397 24 6 0 2.251888 5.351135 8.964620 25 6 0 1.295180 5.914872 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033315 28 6 0 1.350476 9.800570 0.738702 29 6 0 0.394058 10.599760 0.128396 30 6 0 -0.749458 10.926331 0.851613 31 6 0 -0.894099 10.448236 2.145016 32 1 0 4.024322 11.735876 5.972655 33 1 0 0.793139 12.501552 3.462185 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956702 4.125365 36 1 0 -2.739550 7.104382 8.979588 37 1 0 -0.985690 6.851894 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163874 4.934771 8.549110 40 1 0 1.454605 5.937132 7.061525 41 1 0 1.972565 8.706199 2.480953 42 1 0 0.543250 10.955754 -0.885255 43 1 0 -1.529955 11.547878 0.425556 44 1 0 -0.974892 11.057113 4.874051 45 1 0 -0.276506 10.078921 6.177709 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412722 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241502 4.796023 0.000000 5 N 5.414207 3.858133 5.491416 2.827820 0.000000 6 N 5.917865 5.159316 6.045403 3.047659 1.349146 7 N 7.604107 5.268639 5.338151 4.416485 2.190414 8 N 2.553794 5.229296 7.394498 2.727037 4.351485 9 N 9.344855 12.619545 13.023648 8.918791 10.073972 10 C 7.198367 5.800431 5.913232 3.990469 2.080810 11 C 6.559024 3.966093 5.036996 3.753267 1.344743 12 C 4.052472 3.005784 5.794374 2.422953 1.442423 13 C 4.016680 2.878504 4.879944 1.405037 2.474874 14 C 2.853982 2.985704 5.900306 2.441653 3.831604 15 C 3.744803 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200159 7.172788 2.922469 4.250478 17 C 1.714943 6.302270 9.520394 4.940308 5.874665 18 C 2.541743 6.310376 8.754563 4.026056 5.293260 19 C 8.184123 11.505258 12.134603 7.885956 9.077220 20 C 3.979970 7.583782 9.424362 4.683585 5.987950 21 C 4.700469 8.667725 10.763042 5.996170 6.959754 22 C 6.075080 9.888217 11.539888 6.874585 7.862196 23 C 6.759611 10.151807 11.112339 6.676527 7.915696 24 C 6.290315 9.249863 9.821359 5.529439 7.076571 25 C 4.973015 7.936096 8.907135 4.400260 6.065395 26 C 5.254803 2.375982 3.627868 2.357662 2.958245 27 C 6.423555 3.626439 2.351181 2.647259 3.572708 28 C 7.602490 4.082157 1.346369 4.033698 4.571841 29 C 7.848436 3.620342 2.355929 4.946536 5.045930 30 C 6.926558 2.346919 3.614125 4.796945 4.628600 31 C 5.593913 1.355657 4.073110 3.684525 3.622363 32 H 7.993128 6.874636 6.524494 4.708023 3.122810 33 H 6.729298 3.345989 4.853467 4.245952 2.133529 34 H 4.077171 4.769228 5.746977 0.978843 3.236513 35 H 2.858949 2.265101 6.244394 3.361204 4.105493 36 H 2.451056 7.214412 10.600127 6.001664 6.793049 37 H 4.426902 8.677657 11.295151 6.499878 7.202843 38 H 6.776670 10.749581 12.580450 7.893372 8.701770 39 H 7.115666 9.692840 9.658217 5.725030 7.416830 40 H 4.911202 7.321491 7.915041 3.567320 5.592916 41 H 6.561677 4.514852 2.593004 2.248528 3.694359 42 H 8.887256 4.508549 2.599745 5.991396 6.008612 43 H 7.368471 2.559788 4.514127 5.766985 5.365396 44 H 4.108787 2.313038 6.128048 3.364909 2.072402 45 H 3.472705 3.844650 6.735640 2.717752 2.046474 46 H 4.221846 4.646619 5.538235 2.604046 5.144140 47 H 3.518545 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475220 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389507 0.000000 9 N 9.081470 11.159223 7.616898 0.000000 10 C 1.321597 1.358164 5.708833 9.847131 0.000000 11 C 2.203400 1.322040 5.621465 11.238768 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268463 4.342347 2.936242 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156345 10.327315 6.707202 16 C 4.710348 6.397641 1.304286 8.879957 5.967908 17 C 5.995930 8.001181 2.305011 7.760186 7.316398 18 C 5.206640 7.320436 1.376170 6.856126 6.510829 19 C 8.151982 10.289243 6.471223 1.163349 9.004547 20 C 5.574084 7.803850 2.454857 5.389471 6.796509 21 C 6.461070 8.718075 3.724410 4.831536 7.646994 22 C 7.173928 9.428373 4.867730 3.509041 8.249334 23 C 7.105570 9.309149 5.075066 2.592284 8.079747 24 C 6.307088 8.456172 4.238823 3.509310 7.275583 25 C 5.490963 7.664803 2.858261 4.832212 6.593726 26 C 3.957330 4.230385 4.394375 11.253224 4.541368 27 C 4.286113 4.257666 5.157091 11.402463 4.592508 28 C 5.350265 4.781242 6.512013 12.711432 5.402556 29 C 6.050910 5.254174 7.185997 13.809731 6.094669 30 C 5.823050 5.227671 6.663082 13.695348 6.055422 31 C 4.846152 4.735516 5.331356 12.482890 5.329168 32 H 2.100622 2.150663 6.334483 9.547295 1.081666 33 H 3.230931 2.150410 6.103757 12.181677 3.146732 34 H 3.242906 4.991471 1.871942 8.084206 4.357452 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859847 8.892858 3.349004 7.722093 8.169668 37 H 6.823201 9.041309 4.066001 5.637483 8.038964 38 H 7.994276 10.234696 5.828123 3.490079 9.040854 39 H 6.579705 8.605900 4.881071 3.490957 7.420458 40 H 5.109496 7.161677 2.511446 5.648274 6.179739 41 H 4.072343 4.328930 4.902365 10.586846 4.387611 42 H 6.988067 5.959722 8.262316 14.807611 6.902119 43 H 6.628159 5.917604 7.425745 14.614083 6.839517 44 H 3.262655 3.967572 4.052662 10.891574 4.125047 45 H 2.527286 4.201077 2.745478 9.134498 3.762565 46 H 5.591099 6.853015 2.959149 9.580232 6.575725 47 H 6.617682 7.836872 3.472864 10.541553 7.684961 48 H 6.028994 6.810044 4.157531 11.270975 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732630 4.781311 3.914690 4.691846 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280568 8.883288 8.850662 8.888980 9.228019 20 C 7.320891 5.299319 5.225562 4.916104 5.463686 21 C 8.295173 6.323288 6.462114 6.129654 6.763748 22 C 9.166420 7.399305 7.522807 7.323883 7.871964 23 C 9.169143 7.597753 7.555084 7.514611 7.902887 24 C 8.297717 6.772568 6.532893 6.569572 6.831097 25 C 7.331460 5.582438 5.284257 5.209782 5.523498 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494184 5.048797 4.347016 5.135727 5.138183 30 C 4.200651 4.366720 3.844401 4.425717 4.666267 31 C 3.552004 3.092124 2.557076 3.118731 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552559 33 H 1.080664 2.847615 3.526457 4.801395 5.821319 34 H 4.364505 2.663456 1.921355 2.472200 3.049019 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697661 37 H 8.534686 6.468535 6.753667 6.299219 7.052492 38 H 9.997851 8.253970 8.482725 8.257848 8.857756 39 H 8.554403 7.242203 6.880394 7.045087 7.164567 40 H 6.797969 5.117175 4.578740 4.582198 4.736001 41 H 3.863585 3.802575 2.722951 3.875165 3.838182 42 H 5.318193 6.093942 5.431337 6.189487 6.109519 43 H 4.864076 5.049448 4.694522 5.099555 5.379664 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515928 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751148 8.693062 29 C 6.577129 8.977055 8.523975 12.809309 9.494953 30 C 5.864783 8.201887 7.933822 12.641659 9.044854 31 C 4.514002 6.830156 6.574578 11.406432 7.713090 32 H 6.758561 7.926611 7.031001 8.800457 7.105330 33 H 5.676883 7.564088 7.156315 11.192952 8.008629 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110276 6.236286 9.646882 6.839749 42 H 7.644922 10.048573 9.603941 13.824434 10.567570 43 H 6.510077 8.765698 8.639044 13.542102 9.826070 44 H 3.359334 5.080117 4.953218 9.799772 6.063432 45 H 2.559070 3.872505 3.486171 8.044690 4.415596 46 H 2.756284 4.797771 4.168814 8.517945 5.050222 47 H 2.702938 4.532674 4.420991 9.432993 5.596839 48 H 3.435156 5.726844 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626991 9.520598 9.268622 8.057425 6.989167 28 C 10.013289 10.904902 10.627500 9.395518 8.354354 29 C 10.780206 11.772956 11.622263 10.444063 9.319509 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911891 10.034650 10.110764 9.076601 7.823987 32 H 7.864962 8.296955 8.020498 7.270371 6.782671 33 H 9.012676 9.970495 10.030220 9.139650 8.090996 34 H 5.029858 5.920569 5.767982 4.661204 3.470830 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951591 8.567901 7.305643 6.341109 42 H 11.858773 12.839063 12.658867 11.460856 10.359856 43 H 11.003300 12.152289 12.248396 11.207925 9.956680 44 H 7.009005 8.164333 8.485001 7.726775 6.498039 45 H 5.334350 6.431890 6.740052 6.042483 4.861830 46 H 6.414723 7.393657 7.255677 6.089230 4.861906 47 H 6.811121 7.960442 8.092357 7.110088 5.798268 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412414 6.187821 6.973159 7.047652 33 H 3.029304 3.508526 3.875989 3.858786 3.417018 34 H 3.192591 3.612348 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062304 4.101964 36 H 7.271816 8.289980 9.586968 10.019020 9.199551 37 H 8.272369 9.073412 10.446794 11.099631 10.461925 38 H 9.975282 10.539641 11.924933 12.764265 12.310582 39 H 8.075298 8.096901 9.379067 10.520095 10.510205 40 H 5.840324 6.067439 7.410472 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977529 4.907886 4.960286 4.030872 45 H 3.453172 4.465112 5.683955 6.108610 5.413786 46 H 3.330038 3.685500 4.786100 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985349 4.936072 0.000000 35 H 2.822178 7.099968 4.713912 3.478381 0.000000 36 H 7.829332 8.731686 8.488290 5.171523 5.219350 37 H 9.082470 8.325349 9.186818 5.558741 6.815431 38 H 10.966873 9.045842 10.806718 6.942829 8.936764 39 H 9.374320 7.323492 9.420901 4.961548 8.060676 40 H 7.073792 6.435411 7.515610 2.703076 5.604244 41 H 3.371247 5.057730 4.093723 3.176219 4.531418 42 H 3.392061 7.730290 4.620841 6.934222 6.071491 43 H 2.137772 7.852111 3.940479 6.552809 4.572803 44 H 2.797301 5.163312 2.684344 3.641835 2.564980 45 H 4.096392 4.613531 3.793066 2.552806 3.055599 46 H 4.260120 7.310132 6.158548 2.615641 3.063795 47 H 4.433352 8.529830 6.745892 3.862469 2.517341 48 H 3.079646 7.765029 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732044 9.991648 7.243302 5.377514 42 H 11.087153 12.184155 13.834854 11.494657 9.442904 43 H 9.714898 11.114562 13.068598 11.478560 9.188262 44 H 5.966031 7.011605 8.965297 8.253394 6.074677 45 H 4.771268 5.428280 7.243947 6.627370 4.575182 46 H 5.814007 6.860874 8.424754 6.308687 3.967773 47 H 5.432698 7.011857 8.900490 7.515377 5.117024 48 H 6.732082 8.111645 9.907445 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956897 4.509773 0.000000 45 H 4.539679 7.164237 6.067638 1.773169 0.000000 46 H 3.523847 6.455176 6.092782 4.758808 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844896 48 H 3.563075 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678020761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133957853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2106 1195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000210 -0.000003017 -0.000001844 2 9 -0.000000612 -0.000001525 -0.000001071 3 9 0.000002129 0.000002639 0.000001295 4 8 0.000000590 0.000000926 0.000000038 5 7 -0.000002109 0.000000658 0.000000579 6 7 -0.000002072 0.000001390 0.000001512 7 7 -0.000002845 0.000001902 0.000001732 8 7 0.000000440 -0.000000885 -0.000000577 9 7 0.000000129 0.000001962 0.000001243 10 6 -0.000002757 0.000002407 0.000001964 11 6 -0.000002394 0.000001450 0.000001369 12 6 -0.000001421 -0.000000487 0.000000015 13 6 0.000000173 -0.000000124 -0.000000070 14 6 0.000000741 -0.000001369 -0.000000936 15 6 0.000002289 -0.000001082 -0.000001057 16 6 0.000000271 -0.000001727 -0.000001184 17 6 -0.000000385 -0.000002518 -0.000001639 18 6 -0.000000006 -0.000001435 -0.000000802 19 6 0.000000066 0.000001432 0.000000799 20 6 0.000000032 -0.000000660 -0.000000387 21 6 -0.000000720 -0.000001028 -0.000000644 22 6 -0.000000524 -0.000000449 -0.000000166 23 6 0.000000043 0.000000698 0.000000529 24 6 0.000000774 0.000001081 0.000000600 25 6 0.000000759 0.000000389 0.000000111 26 6 0.000000645 0.000000103 0.000000136 27 6 0.000001244 0.000001223 0.000000558 28 6 0.000001344 0.000001615 0.000000803 29 6 0.000001154 0.000000843 0.000000373 30 6 0.000000523 -0.000000233 -0.000000250 31 6 0.000000091 -0.000000444 -0.000000454 32 1 -0.000003012 0.000003036 0.000002462 33 1 -0.000002302 0.000000695 0.000000882 34 1 0.000000532 0.000000401 0.000000248 35 1 0.000000350 -0.000002017 -0.000001307 36 1 -0.000000643 -0.000003144 -0.000001878 37 1 -0.000001297 -0.000001867 -0.000000980 38 1 -0.000001229 -0.000000673 -0.000000222 39 1 0.000001362 0.000001922 0.000000988 40 1 0.000001309 0.000000711 0.000000200 41 1 0.000001470 0.000001817 0.000000957 42 1 0.000001356 0.000001139 0.000000520 43 1 0.000000146 -0.000000819 -0.000000536 44 1 -0.000001784 -0.000001036 -0.000000298 45 1 -0.000001680 -0.000000561 -0.000000027 46 1 0.000002723 -0.000000436 -0.000000762 47 1 0.000002719 -0.000001952 -0.000001731 48 1 0.000002599 -0.000000950 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000077 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.27D-11 DEPred=-1.19D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.51396173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.363520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984253 6.706264 2 9 0 -2.014386 10.796715 2.824215 3 9 0 2.463648 9.476479 0.054204 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083062 11.159947 5.095568 6 7 0 2.108613 10.875457 5.924727 7 7 0 2.701040 12.489818 4.454085 8 7 0 -0.529425 7.361496 6.476581 9 7 0 3.814999 4.264345 11.912642 10 6 0 3.051115 11.699789 5.501897 11 6 0 1.454253 12.114839 4.224517 12 6 0 -0.144479 10.404085 5.144580 13 6 0 -0.084109 9.167652 4.204794 14 6 0 -1.387659 8.321987 4.372565 15 6 0 -1.376607 7.099724 3.447347 16 6 0 -1.519676 7.874207 5.800051 17 6 0 -2.201418 7.296703 8.061926 18 6 0 -0.888164 7.035727 7.764613 19 6 0 3.016108 4.736555 11.211093 20 6 0 0.111774 6.450662 8.664175 21 6 0 -0.089848 6.417358 10.052415 22 6 0 0.857282 5.852927 10.892013 23 6 0 2.034549 5.316104 10.349397 24 6 0 2.251875 5.351107 8.964618 25 6 0 1.295168 5.914847 8.134208 26 6 0 0.062804 9.644539 2.768817 27 6 0 1.203594 9.323566 2.033328 28 6 0 1.350493 9.800577 0.738716 29 6 0 0.394076 10.599764 0.128405 30 6 0 -0.749445 10.926331 0.851615 31 6 0 -0.894093 10.448234 2.145016 32 1 0 4.024330 11.735894 5.972588 33 1 0 0.793083 12.501582 3.462205 34 1 0 0.850101 7.942038 5.352280 35 1 0 -2.242517 8.956698 4.125367 36 1 0 -2.739548 7.104390 8.979595 37 1 0 -0.985674 6.851923 10.484636 38 1 0 0.697503 5.832502 11.965098 39 1 0 3.163852 4.934727 8.549106 40 1 0 1.454585 5.937095 7.061523 41 1 0 1.972574 8.706205 2.480970 42 1 0 0.543274 10.955760 -0.885244 43 1 0 -1.529941 11.547876 0.425553 44 1 0 -0.974900 11.057102 4.874065 45 1 0 -0.276493 10.078916 6.177717 46 1 0 -0.498331 6.482901 3.651046 47 1 0 -2.273692 6.494699 3.601347 48 1 0 -1.346458 7.412721 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796016 0.000000 5 N 5.414206 3.858129 5.491397 2.827830 0.000000 6 N 5.917882 5.159312 6.045348 3.047653 1.349146 7 N 7.604106 5.268616 5.338119 4.416504 2.190414 8 N 2.553794 5.229303 7.394496 2.727038 4.351498 9 N 9.344855 12.619552 13.023634 8.918791 10.073991 10 C 7.198379 5.800416 5.913171 3.990473 2.080810 11 C 6.559014 3.966075 5.036996 3.753292 1.344743 12 C 4.052466 3.005795 5.794369 2.422953 1.442423 13 C 4.016677 2.878508 4.879942 1.405037 2.474874 14 C 2.853982 2.985708 5.900310 2.441652 3.831606 15 C 3.744808 3.802999 5.648889 2.946805 5.025138 16 C 1.735294 4.200165 7.172789 2.922470 4.250485 17 C 1.714943 6.302275 9.520392 4.940307 5.874669 18 C 2.541743 6.310382 8.754560 4.026056 5.293271 19 C 8.184122 11.505265 12.134590 7.885956 9.077239 20 C 3.979970 7.583789 9.424355 4.683585 5.987964 21 C 4.700469 8.667726 10.763029 5.996164 6.959755 22 C 6.075080 9.888219 11.539872 6.874580 7.862202 23 C 6.759610 10.151814 11.112328 6.676527 7.915715 24 C 6.290313 9.249874 9.821355 5.529446 7.076601 25 C 4.973014 7.936107 8.907134 4.400268 6.065426 26 C 5.254803 2.375983 3.627868 2.357660 2.958235 27 C 6.423555 3.626439 2.351181 2.647252 3.572693 28 C 7.602492 4.082157 1.346370 4.033691 4.571823 29 C 7.848441 3.620342 2.355929 4.946531 5.045911 30 C 6.926563 2.346919 3.614125 4.796942 4.628584 31 C 5.593915 1.355657 4.073110 3.684524 3.622352 32 H 7.993148 6.874620 6.524412 4.708022 3.122810 33 H 6.729277 3.345966 4.853505 4.245984 2.133530 34 H 4.077171 4.769233 5.746969 0.978843 3.236527 35 H 2.858949 2.265105 6.244400 3.361204 4.105492 36 H 2.451057 7.214418 10.600125 6.001663 6.793051 37 H 4.426903 8.677654 11.295133 6.499867 7.202832 38 H 6.776671 10.749581 12.580431 7.893364 8.701768 39 H 7.115665 9.692854 9.658217 5.725042 7.416871 40 H 4.911200 7.321505 7.915047 3.567337 5.592959 41 H 6.561676 4.514853 2.593004 2.248520 3.694348 42 H 8.887262 4.508548 2.599744 5.991391 6.008592 43 H 7.368477 2.559787 4.514126 5.766983 5.365381 44 H 4.108768 2.313054 6.128054 3.364909 2.072401 45 H 3.472709 3.844669 6.735630 2.717748 2.046475 46 H 4.221851 4.646619 5.538240 2.604042 5.144143 47 H 3.518553 4.379327 6.626886 3.933247 5.938436 48 H 4.646063 3.475216 4.927561 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428511 6.389529 0.000000 9 N 9.081502 11.159274 7.616897 0.000000 10 C 1.321597 1.358164 5.708859 9.847182 0.000000 11 C 2.203400 1.322040 5.621481 11.238801 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466749 13 C 3.268455 4.342348 2.936243 9.932592 4.233654 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327312 6.707199 16 C 4.710364 6.397651 1.304286 8.879956 5.967924 17 C 5.995954 8.001191 2.305011 7.760186 7.316421 18 C 5.206666 7.320457 1.376170 6.856125 6.510858 19 C 8.152013 10.289291 6.471223 1.163349 9.004597 20 C 5.574114 7.803881 2.454857 5.389471 6.796548 21 C 6.461090 8.718092 3.724408 4.831536 7.647022 22 C 7.173951 9.428398 4.867728 3.509041 8.249367 23 C 7.105603 9.309194 5.075066 2.592284 8.079796 24 C 6.307131 8.456232 4.238823 3.509309 7.275643 25 C 5.491006 7.664857 2.858262 4.832212 6.593783 26 C 3.957305 4.230369 4.394375 11.253221 4.541342 27 C 4.286072 4.257648 5.157089 11.402456 4.592467 28 C 5.350217 4.781209 6.512012 12.711422 5.402501 29 C 6.050867 5.254131 7.185998 13.809724 6.094615 30 C 5.823019 5.227631 6.663084 13.695346 6.055379 31 C 4.846131 4.735488 5.331359 12.482890 5.329138 32 H 2.100622 2.150663 6.334513 9.547361 1.081666 33 H 3.230931 2.150410 6.103767 12.181705 3.146732 34 H 3.242915 4.991496 1.871944 8.084206 4.357470 35 H 5.084453 6.085207 3.317764 10.924894 6.118981 36 H 6.859871 8.892867 3.349003 7.722092 8.169691 37 H 6.823211 9.041309 4.065998 5.637484 8.038978 38 H 7.994292 10.234712 5.828121 3.490079 9.040880 39 H 6.579754 8.605974 4.881072 3.490956 7.420529 40 H 5.109548 7.161743 2.511448 5.648274 6.179805 41 H 4.072300 4.328923 4.902362 10.586836 4.387574 42 H 6.988021 5.959674 8.262317 14.807603 6.902059 43 H 6.628132 5.917560 7.425749 14.614082 6.839475 44 H 3.262658 3.967567 4.052655 10.891567 4.125048 45 H 2.527293 4.201078 2.745481 9.134490 3.762571 46 H 5.591094 6.853021 2.959146 9.580228 6.575724 47 H 6.617683 7.836872 3.472862 10.541549 7.684961 48 H 6.028982 6.810036 4.157530 11.270972 6.880161 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732623 4.781309 3.914690 4.691849 18 C 6.619409 4.331682 4.226573 3.661959 4.345280 19 C 10.280599 8.883286 8.850661 8.888979 9.228015 20 C 7.320909 5.299317 5.225561 4.916103 5.463685 21 C 8.295175 6.323276 6.462107 6.129651 6.763749 22 C 9.166430 7.399294 7.522801 7.323881 7.871964 23 C 9.169171 7.597751 7.555083 7.514610 7.902884 24 C 8.297761 6.772576 6.532899 6.569572 6.831092 25 C 7.331500 5.582447 5.284264 5.209783 5.523493 26 C 3.187095 2.502823 1.520208 2.534757 3.001399 27 C 3.557435 3.558751 2.529378 3.631773 3.688138 28 C 4.185377 4.691567 3.804257 4.784198 4.697698 29 C 4.494169 5.048796 4.347016 5.135732 5.138188 30 C 4.200631 4.366723 3.844402 4.425721 4.666270 31 C 3.551989 3.092128 2.557078 3.118735 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552552 33 H 1.080664 2.847614 3.526470 4.801396 5.821328 34 H 4.364530 2.663457 1.921355 2.472200 3.049016 35 H 4.863105 2.745084 2.170146 1.093045 2.158209 36 H 8.081048 5.685922 5.840131 4.953269 5.697666 37 H 8.534672 6.468513 6.753654 6.299214 7.052494 38 H 9.997851 8.253954 8.482716 8.257845 8.857758 39 H 8.554461 7.242218 6.880404 7.045089 7.164560 40 H 6.798024 5.117194 4.578753 4.582200 4.735992 41 H 3.863599 3.802568 2.722948 3.875166 3.838187 42 H 5.318176 6.093942 5.431337 6.189492 6.109526 43 H 4.864050 5.049453 4.694524 5.099559 5.379666 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309903 1.091116 2.181705 2.753191 4.188169 46 H 5.988337 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217397 5.715611 10.202075 6.705109 27 C 4.868782 7.214310 6.515925 10.419081 7.308473 28 C 6.129101 8.515565 7.875227 11.751139 8.693057 29 C 6.577133 8.977057 8.523976 12.809303 9.494951 30 C 5.864787 8.201890 7.933824 12.641657 9.044854 31 C 4.514006 6.830158 6.574580 11.406432 7.713091 32 H 6.758580 7.926644 7.031040 8.800522 7.105379 33 H 5.676881 7.564075 7.156317 11.192978 8.008639 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942258 37 H 4.824476 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593320 2.152995 41 H 4.889205 7.110272 6.236281 9.646872 6.839742 42 H 7.644926 10.048576 9.603941 13.824427 10.567568 43 H 6.510082 8.765702 8.639048 13.542102 9.826072 44 H 3.359323 5.080098 4.953205 9.799764 6.063421 45 H 2.559078 3.872504 3.486169 8.044682 4.415591 46 H 2.756284 4.797775 4.168815 8.517941 5.050221 47 H 2.702939 4.532681 4.420993 9.432990 5.596839 48 H 3.435156 5.726847 5.396893 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849429 6.649567 27 C 8.626980 9.520587 9.268616 8.057425 6.989169 28 C 10.013278 10.904891 10.627493 9.395516 8.354355 29 C 10.780198 11.772947 11.622258 10.444064 9.319511 30 C 10.267454 11.363564 11.376868 10.291348 9.073674 31 C 8.911887 10.034646 10.110765 9.076607 7.823994 32 H 7.865003 8.297002 8.020560 7.270443 6.782737 33 H 9.012670 9.970496 10.030241 9.139689 8.091031 34 H 5.029853 5.920564 5.767982 4.661210 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174300 8.951577 8.567892 7.305641 6.341109 42 H 11.858765 12.839054 12.658861 11.460856 10.359858 43 H 11.003297 12.152286 12.248397 11.207930 9.956687 44 H 7.008983 8.164315 8.484992 7.726776 6.498040 45 H 5.334335 6.431875 6.740045 6.042486 4.861836 46 H 6.414724 7.393657 7.255674 6.089223 4.861899 47 H 6.811126 7.960445 8.092355 7.110080 5.798260 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507413 5.412361 6.187752 6.973092 7.047601 33 H 3.029322 3.508561 3.876020 3.858801 3.417015 34 H 3.192590 3.612343 4.998953 5.878804 5.632099 35 H 2.761857 4.048073 5.009117 5.062311 4.101971 36 H 7.271815 8.289978 9.586967 10.019022 9.199554 37 H 8.272356 9.073397 10.446779 11.099620 10.461917 38 H 9.975272 10.539626 11.924918 12.764253 12.310575 39 H 8.075306 8.096906 9.379070 10.520100 10.510213 40 H 5.840336 6.067448 7.410480 8.422190 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907894 4.960297 4.030885 45 H 3.453172 4.465106 5.683949 6.108610 5.413793 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009216 4.748966 5.679630 6.002488 5.433572 48 H 2.665095 3.207627 3.966957 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363903 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985364 4.936100 0.000000 35 H 2.822183 7.099967 4.713900 3.478382 0.000000 36 H 7.829334 8.731722 8.488272 5.171523 5.219350 37 H 9.082462 8.325377 9.186793 5.558732 6.815426 38 H 10.966867 9.045882 10.806709 6.942823 8.936761 39 H 9.374329 7.323574 9.420955 4.961558 8.060678 40 H 7.073804 6.435483 7.515661 2.703092 5.604246 41 H 3.371247 5.057679 4.093765 3.176211 4.531421 42 H 3.392062 7.730215 4.620853 6.934217 6.071499 43 H 2.137771 7.852062 3.940464 6.552809 4.572810 44 H 2.797313 5.163314 2.684331 3.641833 2.564975 45 H 4.096401 4.613538 3.793060 2.552804 3.055611 46 H 4.260120 7.310127 6.158566 2.615635 3.063795 47 H 4.433354 8.529829 6.745896 3.862465 2.517341 48 H 3.079646 7.765011 5.621520 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185477 8.732026 9.991630 7.243305 5.377522 42 H 11.087155 12.184143 13.834842 11.494661 9.442912 43 H 9.714903 11.114556 13.068592 11.478568 9.188272 44 H 5.966011 7.011573 8.965273 8.253403 6.074689 45 H 4.771265 5.428257 7.243927 6.627378 4.575197 46 H 5.814012 6.860878 8.424755 6.308678 3.967762 47 H 5.432706 7.011866 8.900496 7.515365 5.117010 48 H 6.732086 8.111647 9.907445 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956909 4.509788 0.000000 45 H 4.539667 7.164237 6.067649 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758804 4.400523 47 H 4.916988 6.925739 6.014434 4.911435 4.844904 48 H 3.563083 5.188446 4.586215 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677778135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133714952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000206 -0.000003021 -0.000001916 2 9 -0.000000383 -0.000001666 -0.000000749 3 9 0.000002091 0.000002625 0.000001303 4 8 0.000000678 0.000000558 0.000000720 5 7 -0.000002037 0.000000735 0.000001026 6 7 -0.000002367 0.000001454 0.000001151 7 7 -0.000002828 0.000002393 0.000002082 8 7 0.000000469 -0.000000901 -0.000000725 9 7 0.000000152 0.000001956 0.000001242 10 6 -0.000002673 0.000002229 0.000001905 11 6 -0.000002283 0.000000849 0.000000907 12 6 -0.000001457 -0.000000252 0.000000030 13 6 0.000000096 -0.000000206 -0.000000182 14 6 0.000000784 -0.000001214 -0.000000988 15 6 0.000002304 -0.000001211 -0.000001231 16 6 0.000000429 -0.000001503 -0.000001015 17 6 -0.000000354 -0.000002576 -0.000001490 18 6 0.000000012 -0.000001337 -0.000000956 19 6 0.000000027 0.000001429 0.000000847 20 6 0.000000023 -0.000000694 -0.000000493 21 6 -0.000000673 -0.000001098 -0.000000418 22 6 -0.000000764 -0.000000346 -0.000000107 23 6 0.000000173 0.000000660 0.000000376 24 6 0.000000816 0.000001096 0.000000569 25 6 0.000000810 0.000000410 0.000000120 26 6 0.000000331 0.000000271 -0.000000090 27 6 0.000001126 0.000001297 0.000000607 28 6 0.000001600 0.000001553 0.000000676 29 6 0.000001084 0.000000884 0.000000331 30 6 0.000000392 -0.000000201 -0.000000198 31 6 0.000000215 -0.000000622 -0.000000284 32 1 -0.000003001 0.000003063 0.000002510 33 1 -0.000002299 0.000000688 0.000000827 34 1 0.000000571 0.000000504 0.000000141 35 1 0.000000355 -0.000001936 -0.000001352 36 1 -0.000000750 -0.000003145 -0.000001881 37 1 -0.000001302 -0.000001905 -0.000000963 38 1 -0.000001249 -0.000000691 -0.000000220 39 1 0.000001374 0.000001943 0.000000964 40 1 0.000001343 0.000000703 0.000000214 41 1 0.000001437 0.000001874 0.000000868 42 1 0.000001376 0.000001154 0.000000448 43 1 0.000000165 -0.000000808 -0.000000554 44 1 -0.000001893 -0.000000997 -0.000000357 45 1 -0.000001735 -0.000000703 -0.000000154 46 1 0.000002695 -0.000000425 -0.000000760 47 1 0.000002733 -0.000001904 -0.000001707 48 1 0.000002593 -0.000000966 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000085 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= -1.41D-11 DEPred=-1.36D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.08528763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58915 -0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47955 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65990 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70880 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 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-0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.558241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984250 6.706259 2 9 0 -2.014385 10.796720 2.824224 3 9 0 2.463624 9.476468 0.054181 4 8 0 1.049207 8.394200 4.507266 5 7 0 1.083069 11.159939 5.095575 6 7 0 2.108599 10.875452 5.924763 7 7 0 2.701073 12.489789 4.454112 8 7 0 -0.529423 7.361503 6.476579 9 7 0 3.815004 4.264360 11.912644 10 6 0 3.051117 11.699772 5.501944 11 6 0 1.454290 12.114814 4.224517 12 6 0 -0.144479 10.404089 5.144573 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387658 8.321990 4.372562 15 6 0 -1.376610 7.099726 3.447345 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296700 8.061920 18 6 0 -0.888163 7.035730 7.764610 19 6 0 3.016112 4.736569 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892011 23 6 0 2.034553 5.316115 10.349397 24 6 0 2.251889 5.351136 8.964620 25 6 0 1.295181 5.914872 8.134209 26 6 0 0.062800 9.644540 2.768811 27 6 0 1.203583 9.323562 2.033314 28 6 0 1.350475 9.800570 0.738701 29 6 0 0.394056 10.599760 0.128396 30 6 0 -0.749459 10.926331 0.851614 31 6 0 -0.894099 10.448236 2.145016 32 1 0 4.024321 11.735876 5.972659 33 1 0 0.793142 12.501551 3.462184 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956703 4.125365 36 1 0 -2.739550 7.104382 8.979588 37 1 0 -0.985691 6.851893 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163874 4.934772 8.549110 40 1 0 1.454606 5.937133 7.061525 41 1 0 1.972565 8.706199 2.480951 42 1 0 0.543248 10.955754 -0.885255 43 1 0 -1.529956 11.547878 0.425556 44 1 0 -0.974892 11.057113 4.874050 45 1 0 -0.276507 10.078921 6.177708 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412722 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241501 4.796024 0.000000 5 N 5.414206 3.858133 5.491417 2.827820 0.000000 6 N 5.917864 5.159316 6.045406 3.047659 1.349146 7 N 7.604107 5.268640 5.338153 4.416485 2.190414 8 N 2.553794 5.229296 7.394498 2.727036 4.351484 9 N 9.344855 12.619544 13.023649 8.918791 10.073971 10 C 7.198366 5.800432 5.913236 3.990469 2.080810 11 C 6.559024 3.966094 5.036996 3.753266 1.344743 12 C 4.052472 3.005783 5.794374 2.422953 1.442423 13 C 4.016680 2.878504 4.879944 1.405037 2.474874 14 C 2.853982 2.985704 5.900305 2.441653 3.831604 15 C 3.744803 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200158 7.172788 2.922469 4.250478 17 C 1.714943 6.302269 9.520394 4.940308 5.874664 18 C 2.541743 6.310375 8.754564 4.026056 5.293259 19 C 8.184123 11.505257 12.134604 7.885956 9.077219 20 C 3.979970 7.583781 9.424363 4.683585 5.987949 21 C 4.700469 8.667724 10.763043 5.996170 6.959753 22 C 6.075080 9.888216 11.539889 6.874585 7.862196 23 C 6.759611 10.151806 11.112340 6.676527 7.915695 24 C 6.290315 9.249862 9.821361 5.529438 7.076569 25 C 4.973016 7.936095 8.907136 4.400259 6.065394 26 C 5.254803 2.375982 3.627868 2.357663 2.958245 27 C 6.423555 3.626439 2.351181 2.647259 3.572708 28 C 7.602489 4.082157 1.346369 4.033699 4.571842 29 C 7.848436 3.620342 2.355929 4.946536 5.045931 30 C 6.926558 2.346919 3.614125 4.796945 4.628600 31 C 5.593912 1.355657 4.073110 3.684526 3.622363 32 H 7.993126 6.874637 6.524499 4.708023 3.122810 33 H 6.729299 3.345990 4.853465 4.245951 2.133529 34 H 4.077171 4.769227 5.746978 0.978843 3.236512 35 H 2.858949 2.265100 6.244393 3.361204 4.105493 36 H 2.451056 7.214411 10.600127 6.001664 6.793049 37 H 4.426902 8.677656 11.295152 6.499878 7.202843 38 H 6.776670 10.749580 12.580451 7.893372 8.701770 39 H 7.115666 9.692839 9.658218 5.725029 7.416829 40 H 4.911202 7.321490 7.915041 3.567319 5.592914 41 H 6.561678 4.514852 2.593004 2.248529 3.694360 42 H 8.887256 4.508549 2.599745 5.991397 6.008613 43 H 7.368470 2.559788 4.514127 5.766985 5.365396 44 H 4.108788 2.313036 6.128047 3.364909 2.072402 45 H 3.472704 3.844648 6.735640 2.717752 2.046474 46 H 4.221846 4.646619 5.538235 2.604046 5.144140 47 H 3.518545 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475220 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389506 0.000000 9 N 9.081469 11.159220 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847128 0.000000 11 C 2.203400 1.322040 5.621464 11.238767 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268463 4.342347 2.936242 9.932593 4.233660 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156345 10.327315 6.707203 16 C 4.710347 6.397641 1.304286 8.879957 5.967907 17 C 5.995929 8.001180 2.305011 7.760186 7.316397 18 C 5.206638 7.320434 1.376170 6.856125 6.510827 19 C 8.151980 10.289241 6.471223 1.163349 9.004544 20 C 5.574082 7.803848 2.454857 5.389471 6.796507 21 C 6.461068 8.718073 3.724410 4.831536 7.646992 22 C 7.173927 9.428372 4.867730 3.509040 8.249332 23 C 7.105568 9.309147 5.075066 2.592284 8.079745 24 C 6.307086 8.456170 4.238822 3.509309 7.275580 25 C 5.490961 7.664801 2.858261 4.832212 6.593724 26 C 3.957331 4.230386 4.394375 11.253224 4.541370 27 C 4.286116 4.257668 5.157091 11.402464 4.592510 28 C 5.350267 4.781244 6.512013 12.711433 5.402559 29 C 6.050912 5.254176 7.185997 13.809731 6.094672 30 C 5.823051 5.227673 6.663081 13.695348 6.055424 31 C 4.846153 4.735518 5.331356 12.482889 5.329169 32 H 2.100622 2.150663 6.334481 9.547292 1.081666 33 H 3.230931 2.150410 6.103756 12.181676 3.146732 34 H 3.242905 4.991470 1.871942 8.084206 4.357452 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859845 8.892857 3.349004 7.722093 8.169666 37 H 6.823200 9.041308 4.066001 5.637483 8.038963 38 H 7.994275 10.234695 5.828123 3.490079 9.040853 39 H 6.579703 8.605897 4.881070 3.490957 7.420455 40 H 5.109494 7.161674 2.511446 5.648274 6.179737 41 H 4.072346 4.328931 4.902366 10.586847 4.387614 42 H 6.988069 5.959725 8.262316 14.807611 6.902122 43 H 6.628160 5.917606 7.425745 14.614082 6.839519 44 H 3.262655 3.967572 4.052663 10.891575 4.125047 45 H 2.527286 4.201077 2.745478 9.134498 3.762565 46 H 5.591100 6.853015 2.959149 9.580232 6.575726 47 H 6.617682 7.836872 3.472864 10.541553 7.684961 48 H 6.028995 6.810044 4.157532 11.270975 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732630 4.781311 3.914690 4.691846 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280566 8.883288 8.850662 8.888980 9.228019 20 C 7.320890 5.299320 5.225562 4.916104 5.463686 21 C 8.295172 6.323289 6.462114 6.129654 6.763748 22 C 9.166420 7.399305 7.522807 7.323883 7.871964 23 C 9.169142 7.597753 7.555084 7.514611 7.902887 24 C 8.297715 6.772567 6.532893 6.569572 6.831098 25 C 7.331458 5.582437 5.284257 5.209782 5.523499 26 C 3.187095 2.502823 1.520208 2.534754 3.001397 27 C 3.557430 3.558756 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784194 4.697691 29 C 4.494185 5.048796 4.347016 5.135726 5.138182 30 C 4.200652 4.366719 3.844401 4.425716 4.666267 31 C 3.552005 3.092123 2.557076 3.118731 3.625107 32 H 3.131238 4.454018 5.157550 6.595790 7.552559 33 H 1.080664 2.847615 3.526456 4.801395 5.821318 34 H 4.364504 2.663456 1.921355 2.472201 3.049020 35 H 4.863113 2.745081 2.170145 1.093045 2.158209 36 H 8.081053 5.685930 5.840134 4.953269 5.697661 37 H 8.534686 6.468536 6.753667 6.299219 7.052492 38 H 9.997851 8.253971 8.482725 8.257848 8.857756 39 H 8.554401 7.242202 6.880394 7.045087 7.164568 40 H 6.797967 5.117174 4.578739 4.582197 4.736001 41 H 3.863584 3.802576 2.722951 3.875165 3.838182 42 H 5.318194 6.093942 5.431337 6.189487 6.109519 43 H 4.864077 5.049447 4.694522 5.099554 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217398 5.715612 10.202077 6.705110 27 C 4.868782 7.214312 6.515928 10.419089 7.308478 28 C 6.129099 8.515566 7.875229 11.751148 8.693062 29 C 6.577129 8.977055 8.523975 12.809309 9.494953 30 C 5.864783 8.201886 7.933822 12.641658 9.044853 31 C 4.514002 6.830156 6.574577 11.406432 7.713089 32 H 6.758560 7.926609 7.030999 8.800454 7.105328 33 H 5.676883 7.564089 7.156315 11.192951 8.008629 34 H 2.412662 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110277 6.236287 9.646883 6.839750 42 H 7.644922 10.048573 9.603941 13.824435 10.567570 43 H 6.510077 8.765697 8.639044 13.542101 9.826069 44 H 3.359334 5.080118 4.953219 9.799772 6.063433 45 H 2.559069 3.872505 3.486171 8.044690 4.415596 46 H 2.756284 4.797771 4.168814 8.517945 5.050222 47 H 2.702938 4.532674 4.420991 9.432993 5.596840 48 H 3.435156 5.726844 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949209 7.849425 6.649562 27 C 8.626992 9.520599 9.268623 8.057426 6.989168 28 C 10.013289 10.904903 10.627501 9.395518 8.354355 29 C 10.780206 11.772956 11.622263 10.444063 9.319509 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911890 10.034649 10.110764 9.076600 7.823987 32 H 7.864960 8.296952 8.020495 7.270368 6.782668 33 H 9.012676 9.970495 10.030219 9.139649 8.090994 34 H 5.029858 5.920568 5.767982 4.661204 3.470829 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174315 8.951592 8.567902 7.305644 6.341110 42 H 11.858774 12.839063 12.658867 11.460857 10.359856 43 H 11.003299 12.152289 12.248396 11.207925 9.956680 44 H 7.009006 8.164334 8.485001 7.726775 6.498039 45 H 5.334351 6.431891 6.740052 6.042484 4.861830 46 H 6.414722 7.393657 7.255677 6.089230 4.861906 47 H 6.811121 7.960442 8.092357 7.110088 5.798268 48 H 7.818085 8.910453 8.888920 7.764451 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507447 5.412417 6.187825 6.973163 7.047655 33 H 3.029303 3.508524 3.875987 3.858785 3.417018 34 H 3.192592 3.612349 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062303 4.101963 36 H 7.271816 8.289980 9.586968 10.019020 9.199550 37 H 8.272369 9.073413 10.446795 11.099632 10.461925 38 H 9.975282 10.539641 11.924934 12.764265 12.310582 39 H 8.075298 8.096901 9.379067 10.520096 10.510205 40 H 5.840324 6.067439 7.410472 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960285 4.030870 45 H 3.453171 4.465113 5.683955 6.108610 5.413785 46 H 3.330038 3.685501 4.786100 5.491259 5.257750 47 H 4.009213 4.748961 5.679622 6.002481 5.433567 48 H 2.665094 3.207619 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985348 4.936071 0.000000 35 H 2.822177 7.099968 4.713913 3.478381 0.000000 36 H 7.829331 8.731684 8.488291 5.171523 5.219350 37 H 9.082470 8.325347 9.186819 5.558741 6.815431 38 H 10.966873 9.045839 10.806718 6.942829 8.936764 39 H 9.374319 7.323488 9.420898 4.961548 8.060676 40 H 7.073792 6.435408 7.515608 2.703075 5.604244 41 H 3.371247 5.057733 4.093721 3.176221 4.531418 42 H 3.392061 7.730294 4.620840 6.934222 6.071490 43 H 2.137772 7.852113 3.940480 6.552809 4.572802 44 H 2.797299 5.163312 2.684345 3.641835 2.564980 45 H 4.096391 4.613530 3.793067 2.552806 3.055598 46 H 4.260120 7.310132 6.158547 2.615641 3.063795 47 H 4.433352 8.529831 6.745892 3.862469 2.517341 48 H 3.079646 7.765030 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732045 9.991649 7.243302 5.377515 42 H 11.087152 12.184155 13.834855 11.494658 9.442904 43 H 9.714897 11.114562 13.068597 11.478560 9.188262 44 H 5.966032 7.011606 8.965298 8.253394 6.074677 45 H 4.771267 5.428281 7.243947 6.627370 4.575182 46 H 5.814007 6.860874 8.424754 6.308687 3.967773 47 H 5.432697 7.011857 8.900490 7.515378 5.117025 48 H 6.732081 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956896 4.509771 0.000000 45 H 4.539680 7.164236 6.067637 1.773169 0.000000 46 H 3.523848 6.455176 6.092782 4.758808 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844895 48 H 3.563075 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678238996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134176089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000017 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2949 892. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000240 -0.000003002 -0.000001871 2 9 -0.000000645 -0.000001498 -0.000001117 3 9 0.000002141 0.000002637 0.000001282 4 8 0.000000536 0.000000980 -0.000000015 5 7 -0.000001931 0.000000692 0.000000543 6 7 -0.000002177 0.000001465 0.000001453 7 7 -0.000002847 0.000002009 0.000001536 8 7 0.000000349 -0.000000849 -0.000000566 9 7 0.000000099 0.000001978 0.000001221 10 6 -0.000002788 0.000002223 0.000002159 11 6 -0.000002578 0.000001370 0.000001459 12 6 -0.000001348 -0.000000446 0.000000048 13 6 0.000000160 -0.000000107 -0.000000097 14 6 0.000000726 -0.000001373 -0.000000925 15 6 0.000002289 -0.000001072 -0.000001049 16 6 0.000000345 -0.000001778 -0.000001175 17 6 -0.000000375 -0.000002524 -0.000001615 18 6 0.000000067 -0.000001450 -0.000000855 19 6 0.000000180 0.000001366 0.000000889 20 6 0.000000028 -0.000000659 -0.000000395 21 6 -0.000000719 -0.000001029 -0.000000675 22 6 -0.000000555 -0.000000438 -0.000000150 23 6 -0.000000016 0.000000731 0.000000493 24 6 0.000000763 0.000001096 0.000000544 25 6 0.000000734 0.000000402 0.000000120 26 6 0.000000705 0.000000075 0.000000149 27 6 0.000001165 0.000001231 0.000000621 28 6 0.000001350 0.000001600 0.000000818 29 6 0.000001163 0.000000848 0.000000348 30 6 0.000000484 -0.000000220 -0.000000226 31 6 0.000000163 -0.000000486 -0.000000446 32 1 -0.000002960 0.000003060 0.000002469 33 1 -0.000002258 0.000000695 0.000000897 34 1 0.000000541 0.000000403 0.000000230 35 1 0.000000362 -0.000002049 -0.000001293 36 1 -0.000000657 -0.000003150 -0.000001855 37 1 -0.000001304 -0.000001872 -0.000000976 38 1 -0.000001225 -0.000000684 -0.000000212 39 1 0.000001378 0.000001922 0.000000996 40 1 0.000001313 0.000000715 0.000000213 41 1 0.000001477 0.000001813 0.000000957 42 1 0.000001357 0.000001139 0.000000516 43 1 0.000000142 -0.000000813 -0.000000544 44 1 -0.000001756 -0.000001055 -0.000000267 45 1 -0.000001675 -0.000000537 -0.000000054 46 1 0.000002719 -0.000000435 -0.000000767 47 1 0.000002717 -0.000001961 -0.000001736 48 1 0.000002598 -0.000000958 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000092 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= -3.46D-11 DEPred=-1.56D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.94888765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.246806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984252 6.706264 2 9 0 -2.014386 10.796718 2.824214 3 9 0 2.463644 9.476473 0.054201 4 8 0 1.049205 8.394198 4.507268 5 7 0 1.083063 11.159946 5.095570 6 7 0 2.108611 10.875457 5.924735 7 7 0 2.701047 12.489811 4.454088 8 7 0 -0.529425 7.361498 6.476581 9 7 0 3.815001 4.264348 11.912641 10 6 0 3.051116 11.699786 5.501905 11 6 0 1.454260 12.114834 4.224516 12 6 0 -0.144478 10.404087 5.144580 13 6 0 -0.084110 9.167654 4.204793 14 6 0 -1.387660 8.321989 4.372565 15 6 0 -1.376610 7.099726 3.447347 16 6 0 -1.519676 7.874208 5.800051 17 6 0 -2.201419 7.296701 8.061925 18 6 0 -0.888164 7.035728 7.764612 19 6 0 3.016110 4.736558 11.211093 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089851 6.417351 10.052414 22 6 0 0.857279 5.852921 10.892012 23 6 0 2.034550 5.316106 10.349396 24 6 0 2.251880 5.351117 8.964618 25 6 0 1.295172 5.914856 8.134208 26 6 0 0.062802 9.644540 2.768817 27 6 0 1.203591 9.323564 2.033327 28 6 0 1.350490 9.800573 0.738714 29 6 0 0.394074 10.599761 0.128403 30 6 0 -0.749446 10.926330 0.851614 31 6 0 -0.894094 10.448235 2.145015 32 1 0 4.024330 11.735890 5.972600 33 1 0 0.793095 12.501576 3.462200 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242518 8.956700 4.125369 36 1 0 -2.739549 7.104386 8.979594 37 1 0 -0.985680 6.851909 10.484635 38 1 0 0.697497 5.832490 11.965096 39 1 0 3.163860 4.934743 8.549107 40 1 0 1.454592 5.937109 7.061524 41 1 0 1.972571 8.706203 2.480969 42 1 0 0.543271 10.955755 -0.885247 43 1 0 -1.529942 11.547875 0.425551 44 1 0 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6.302278 9.520391 4.940308 5.874670 18 C 2.541743 6.310385 8.754558 4.026057 5.293270 19 C 8.184123 11.505266 12.134588 7.885957 9.077235 20 C 3.979970 7.583791 9.424354 4.683586 5.987962 21 C 4.700469 8.667731 10.763030 5.996167 6.959758 22 C 6.075080 9.888223 11.539874 6.874583 7.862203 23 C 6.759610 10.151815 11.112327 6.676528 7.915711 24 C 6.290314 9.249873 9.821351 5.529443 7.076593 25 C 4.973015 7.936107 8.907129 4.400265 6.065417 26 C 5.254804 2.375983 3.627868 2.357659 2.958237 27 C 6.423555 3.626439 2.351181 2.647252 3.572696 28 C 7.602492 4.082157 1.346370 4.033691 4.571827 29 C 7.848441 3.620342 2.355929 4.946530 5.045915 30 C 6.926565 2.346919 3.614125 4.796941 4.628588 31 C 5.593917 1.355657 4.073110 3.684524 3.622355 32 H 7.993146 6.874625 6.524427 4.708022 3.122810 33 H 6.729283 3.345970 4.853497 4.245976 2.133529 34 H 4.077171 4.769233 5.746968 0.978843 3.236524 35 H 2.858949 2.265107 6.244400 3.361204 4.105493 36 H 2.451056 7.214421 10.600125 6.001664 6.793053 37 H 4.426903 8.677661 11.295137 6.499872 7.202840 38 H 6.776671 10.749586 12.580433 7.893368 8.701772 39 H 7.115665 9.692852 9.658210 5.725038 7.416858 40 H 4.911201 7.321502 7.915039 3.567330 5.592945 41 H 6.561675 4.514853 2.593004 2.248519 3.694349 42 H 8.887262 4.508548 2.599744 5.991390 6.008597 43 H 7.368479 2.559787 4.514127 5.766983 5.365385 44 H 4.108774 2.313055 6.128054 3.364909 2.072401 45 H 3.472710 3.844669 6.735631 2.717749 2.046475 46 H 4.221850 4.646619 5.538236 2.604043 5.144142 47 H 3.518550 4.379329 6.626884 3.933247 5.938436 48 H 4.646062 3.475216 4.927559 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428507 6.389524 0.000000 9 N 9.081495 11.159263 7.616897 0.000000 10 C 1.321597 1.358164 5.708854 9.847172 0.000000 11 C 2.203400 1.322040 5.621477 11.238794 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466748 13 C 3.268458 4.342347 2.936243 9.932593 4.233655 14 C 4.599276 5.839085 2.466981 10.019225 5.691015 15 C 5.704416 6.833289 3.156344 10.327313 6.707199 16 C 4.710362 6.397649 1.304286 8.879957 5.967921 17 C 5.995951 8.001191 2.305011 7.760186 7.316419 18 C 5.206662 7.320453 1.376170 6.856125 6.510853 19 C 8.152007 10.289281 6.471223 1.163349 9.004587 20 C 5.574109 7.803875 2.454857 5.389471 6.796541 21 C 6.461089 8.718092 3.724408 4.831536 7.647020 22 C 7.173950 9.428397 4.867729 3.509040 8.249364 23 C 7.105596 9.309185 5.075066 2.592284 8.079786 24 C 6.307119 8.456216 4.238823 3.509310 7.275628 25 C 5.490995 7.664842 2.858261 4.832212 6.593768 26 C 3.957311 4.230371 4.394375 11.253221 4.541347 27 C 4.286081 4.257650 5.157088 11.402455 4.592474 28 C 5.350227 4.781214 6.512011 12.711422 5.402511 29 C 6.050877 5.254138 7.185998 13.809724 6.094626 30 C 5.823026 5.227638 6.663085 13.695346 6.055388 31 C 4.846136 4.735493 5.331360 12.482891 5.329144 32 H 2.100622 2.150663 6.334507 9.547347 1.081666 33 H 3.230931 2.150410 6.103765 12.181699 3.146732 34 H 3.242914 4.991490 1.871944 8.084207 4.357466 35 H 5.084453 6.085209 3.317764 10.924895 6.118982 36 H 6.859868 8.892867 3.349003 7.722092 8.169689 37 H 6.823215 9.041316 4.065999 5.637483 8.038982 38 H 7.994294 10.234715 5.828122 3.490079 9.040880 39 H 6.579739 8.605953 4.881071 3.490957 7.420508 40 H 5.109531 7.161723 2.511447 5.648274 6.179785 41 H 4.072308 4.328922 4.902360 10.586835 4.387580 42 H 6.988031 5.959683 8.262316 14.807602 6.902071 43 H 6.628139 5.917569 7.425749 14.614083 6.839484 44 H 3.262657 3.967568 4.052656 10.891568 4.125047 45 H 2.527291 4.201078 2.745480 9.134491 3.762569 46 H 5.591096 6.853018 2.959147 9.580230 6.575724 47 H 6.617684 7.836871 3.472863 10.541550 7.684961 48 H 6.028986 6.810037 4.157530 11.270973 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505733 1.501883 2.481029 17 C 7.162688 4.732626 4.781310 3.914690 4.691848 18 C 6.619408 4.331684 4.226573 3.661960 4.345279 19 C 10.280593 8.883286 8.850661 8.888980 9.228017 20 C 7.320906 5.299318 5.225561 4.916103 5.463685 21 C 8.295178 6.323281 6.462110 6.129652 6.763748 22 C 9.166431 7.399298 7.522803 7.323882 7.871964 23 C 9.169165 7.597751 7.555084 7.514610 7.902885 24 C 8.297749 6.772572 6.532897 6.569572 6.831094 25 C 7.331489 5.582443 5.284261 5.209783 5.523496 26 C 3.187094 2.502824 1.520208 2.534757 3.001398 27 C 3.557434 3.558752 2.529377 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784198 4.697695 29 C 4.494172 5.048798 4.347016 5.135731 5.138186 30 C 4.200635 4.366724 3.844402 4.425721 4.666269 31 C 3.551992 3.092129 2.557078 3.118735 3.625108 32 H 3.131238 4.454018 5.157543 6.595791 7.552554 33 H 1.080664 2.847614 3.526467 4.801396 5.821325 34 H 4.364524 2.663457 1.921355 2.472200 3.049016 35 H 4.863107 2.745084 2.170146 1.093045 2.158209 36 H 8.081051 5.685925 5.840132 4.953269 5.697664 37 H 8.534681 6.468522 6.753659 6.299216 7.052493 38 H 9.997856 8.253961 8.482720 8.257846 8.857757 39 H 8.554444 7.242211 6.880400 7.045088 7.164563 40 H 6.798007 5.117186 4.578748 4.582199 4.735996 41 H 3.863595 3.802569 2.722948 3.875165 3.838185 42 H 5.318180 6.093943 5.431337 6.189492 6.109524 43 H 4.864056 5.049455 4.694524 5.099559 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868781 7.214310 6.515924 10.419080 7.308472 28 C 6.129100 8.515565 7.875226 11.751138 8.693056 29 C 6.577133 8.977058 8.523976 12.809303 9.494951 30 C 5.864788 8.201891 7.933825 12.641657 9.044855 31 C 4.514007 6.830160 6.574581 11.406433 7.713092 32 H 6.758577 7.926640 7.031033 8.800509 7.105370 33 H 5.676882 7.564080 7.156317 11.192972 8.008637 34 H 2.412663 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889204 7.110271 6.236279 9.646871 6.839741 42 H 7.644926 10.048576 9.603941 13.824427 10.567568 43 H 6.510083 8.765704 8.639049 13.542102 9.826073 44 H 3.359326 5.080104 4.953208 9.799765 6.063424 45 H 2.559077 3.872507 3.486171 8.044683 4.415593 46 H 2.756284 4.797774 4.168815 8.517943 5.050222 47 H 2.702938 4.532678 4.420992 9.432990 5.596839 48 H 3.435155 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949208 7.849427 6.649565 27 C 8.626982 9.520589 9.268615 8.057422 6.989165 28 C 10.013280 10.904892 10.627492 9.395513 8.354352 29 C 10.780201 11.772950 11.622258 10.444061 9.319508 30 C 10.267457 11.363567 11.376868 10.291346 9.073672 31 C 8.911890 10.034649 10.110765 9.076605 7.823992 32 H 7.864999 8.296996 8.020548 7.270425 6.782720 33 H 9.012674 9.970499 10.030237 9.139678 8.091021 34 H 5.029855 5.920566 5.767983 4.661208 3.470834 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174301 8.951578 8.567891 7.305637 6.341104 42 H 11.858768 12.839056 12.658861 11.460853 10.359855 43 H 11.003300 12.152289 12.248398 11.207928 9.956685 44 H 7.008990 8.164320 8.484994 7.726774 6.498038 45 H 5.334340 6.431880 6.740046 6.042483 4.861832 46 H 6.414724 7.393657 7.255675 6.089226 4.861902 47 H 6.811123 7.960443 8.092355 7.110083 5.798263 48 H 7.818085 8.910453 8.888918 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507420 5.412371 6.187765 6.973105 7.047611 33 H 3.029317 3.508553 3.876013 3.858798 3.417015 34 H 3.192589 3.612342 4.998952 5.878804 5.632098 35 H 2.761858 4.048073 5.009117 5.062312 4.101972 36 H 7.271816 8.289978 9.586967 10.019023 9.199556 37 H 8.272361 9.073401 10.446783 11.099624 10.461922 38 H 9.975276 10.539629 11.924921 12.764257 12.310579 39 H 8.075302 8.096900 9.379064 10.520095 10.510208 40 H 5.840330 6.067441 7.410473 8.422184 8.265173 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907894 4.960298 4.030886 45 H 3.453173 4.465106 5.683951 6.108611 5.413793 46 H 3.330038 3.685501 4.786100 5.491258 5.257749 47 H 4.009215 4.748965 5.679628 6.002487 5.433572 48 H 2.665095 3.207625 3.966954 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363910 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985361 4.936093 0.000000 35 H 2.822184 7.099967 4.713903 3.478381 0.000000 36 H 7.829336 8.731717 8.488278 5.171523 5.219350 37 H 9.082467 8.325378 9.186804 5.558736 6.815428 38 H 10.966871 9.045880 10.806715 6.942826 8.936762 39 H 9.374325 7.323550 9.420939 4.961554 8.060677 40 H 7.073800 6.435461 7.515645 2.703086 5.604245 41 H 3.371247 5.057688 4.093755 3.176210 4.531420 42 H 3.392062 7.730229 4.620851 6.934217 6.071500 43 H 2.137771 7.852072 3.940467 6.552809 4.572811 44 H 2.797314 5.163314 2.684335 3.641833 2.564977 45 H 4.096401 4.613536 3.793062 2.552804 3.055610 46 H 4.260119 7.310128 6.158561 2.615637 3.063795 47 H 4.433354 8.529830 6.745894 3.862466 2.517341 48 H 3.079645 7.765016 5.621517 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185476 8.732029 9.991632 7.243299 5.377515 42 H 11.087156 12.184148 13.834846 11.494655 9.442906 43 H 9.714905 11.114562 13.068597 11.478565 9.188268 44 H 5.966017 7.011583 8.965281 8.253398 6.074683 45 H 4.771268 5.428267 7.243934 6.627372 4.575189 46 H 5.814011 6.860877 8.424755 6.308682 3.967767 47 H 5.432703 7.011863 8.900494 7.515370 5.117015 48 H 6.732084 8.111646 9.907445 8.018069 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956910 4.509789 0.000000 45 H 4.539667 7.164238 6.067649 1.773169 0.000000 46 H 3.523848 6.455176 6.092780 4.758805 4.400523 47 H 4.916986 6.925737 6.014434 4.911436 4.844903 48 H 3.563082 5.188443 4.586214 4.420224 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677007355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132944290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000012 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2066 1012. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000222 -0.000003033 -0.000001894 2 9 -0.000000375 -0.000001679 -0.000000694 3 9 0.000002095 0.000002623 0.000001302 4 8 0.000000693 0.000000533 0.000000744 5 7 -0.000002141 0.000000806 0.000000994 6 7 -0.000002227 0.000001385 0.000001164 7 7 -0.000002893 0.000002375 0.000002063 8 7 0.000000476 -0.000000934 -0.000000675 9 7 0.000000103 0.000001984 0.000001197 10 6 -0.000002701 0.000002258 0.000001951 11 6 -0.000002160 0.000000863 0.000000894 12 6 -0.000001511 -0.000000325 0.000000005 13 6 0.000000160 -0.000000211 -0.000000182 14 6 0.000000778 -0.000001212 -0.000000999 15 6 0.000002315 -0.000001173 -0.000001209 16 6 0.000000427 -0.000001483 -0.000001030 17 6 -0.000000348 -0.000002574 -0.000001516 18 6 0.000000010 -0.000001330 -0.000000940 19 6 0.000000265 0.000001294 0.000001052 20 6 0.000000019 -0.000000699 -0.000000453 21 6 -0.000000692 -0.000001067 -0.000000523 22 6 -0.000000863 -0.000000305 -0.000000062 23 6 0.000000056 0.000000721 0.000000322 24 6 0.000000834 0.000001107 0.000000404 25 6 0.000000746 0.000000427 0.000000123 26 6 0.000000249 0.000000303 -0.000000060 27 6 0.000001205 0.000001297 0.000000528 28 6 0.000001548 0.000001577 0.000000689 29 6 0.000001091 0.000000879 0.000000338 30 6 0.000000445 -0.000000210 -0.000000235 31 6 0.000000193 -0.000000612 -0.000000302 32 1 -0.000003019 0.000003069 0.000002496 33 1 -0.000002300 0.000000678 0.000000830 34 1 0.000000586 0.000000475 0.000000183 35 1 0.000000335 -0.000001913 -0.000001368 36 1 -0.000000723 -0.000003148 -0.000001898 37 1 -0.000001287 -0.000001911 -0.000000961 38 1 -0.000001232 -0.000000702 -0.000000193 39 1 0.000001404 0.000001927 0.000000981 40 1 0.000001349 0.000000706 0.000000219 41 1 0.000001435 0.000001874 0.000000868 42 1 0.000001370 0.000001150 0.000000465 43 1 0.000000164 -0.000000812 -0.000000543 44 1 -0.000001935 -0.000000977 -0.000000398 45 1 -0.000001746 -0.000000697 -0.000000132 46 1 0.000002699 -0.000000430 -0.000000761 47 1 0.000002728 -0.000001908 -0.000001707 48 1 0.000002595 -0.000000963 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000773 RMS 0.000000100 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 8.64D-12 DEPred=-1.25D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.23332487D-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= 2.44355844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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-0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.737122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706258 2 9 0 -2.014385 10.796722 2.824225 3 9 0 2.463620 9.476464 0.054178 4 8 0 1.049206 8.394201 4.507266 5 7 0 1.083071 11.159938 5.095576 6 7 0 2.108596 10.875453 5.924770 7 7 0 2.701080 12.489783 4.454116 8 7 0 -0.529422 7.361505 6.476580 9 7 0 3.815006 4.264363 11.912643 10 6 0 3.051118 11.699770 5.501953 11 6 0 1.454297 12.114809 4.224516 12 6 0 -0.144479 10.404090 5.144572 13 6 0 -0.084109 9.167656 4.204788 14 6 0 -1.387658 8.321992 4.372562 15 6 0 -1.376611 7.099728 3.447345 16 6 0 -1.519674 7.874213 5.800049 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035731 7.764609 19 6 0 3.016114 4.736571 11.211095 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089857 6.417341 10.052411 22 6 0 0.857273 5.852913 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251892 5.351143 8.964620 25 6 0 1.295184 5.914878 8.134209 26 6 0 0.062799 9.644540 2.768810 27 6 0 1.203581 9.323560 2.033313 28 6 0 1.350472 9.800568 0.738698 29 6 0 0.394053 10.599758 0.128394 30 6 0 -0.749460 10.926331 0.851613 31 6 0 -0.894100 10.448237 2.145015 32 1 0 4.024319 11.735874 5.972672 33 1 0 0.793153 12.501544 3.462178 34 1 0 0.850102 7.942046 5.352280 35 1 0 -2.242516 8.956705 4.125366 36 1 0 -2.739551 7.104379 8.979586 37 1 0 -0.985695 6.851885 10.484630 38 1 0 0.697484 5.832471 11.965093 39 1 0 3.163880 4.934783 8.549111 40 1 0 1.454611 5.937143 7.061526 41 1 0 1.972563 8.706197 2.480949 42 1 0 0.543244 10.955752 -0.885257 43 1 0 -1.529957 11.547878 0.425556 44 1 0 -0.974890 11.057116 4.874046 45 1 0 -0.276509 10.078923 6.177707 46 1 0 -0.498335 6.482904 3.651043 47 1 0 -2.273696 6.494706 3.601348 48 1 0 -1.346464 7.412724 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241501 4.796025 0.000000 5 N 5.414208 3.858134 5.491421 2.827818 0.000000 6 N 5.917863 5.159317 6.045417 3.047661 1.349146 7 N 7.604108 5.268644 5.338158 4.416481 2.190414 8 N 2.553794 5.229295 7.394498 2.727036 4.351482 9 N 9.344855 12.619543 13.023650 8.918791 10.073968 10 C 7.198365 5.800435 5.913247 3.990468 2.080810 11 C 6.559028 3.966097 5.036995 3.753261 1.344743 12 C 4.052475 3.005781 5.794375 2.422953 1.442423 13 C 4.016681 2.878503 4.879944 1.405037 2.474874 14 C 2.853982 2.985703 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648879 2.946809 5.025138 16 C 1.735294 4.200158 7.172787 2.922469 4.250477 17 C 1.714943 6.302269 9.520394 4.940308 5.874665 18 C 2.541743 6.310375 8.754564 4.026056 5.293258 19 C 8.184123 11.505257 12.134605 7.885956 9.077216 20 C 3.979970 7.583781 9.424363 4.683585 5.987947 21 C 4.700469 8.667725 10.763045 5.996171 6.959755 22 C 6.075080 9.888216 11.539891 6.874586 7.862197 23 C 6.759611 10.151806 11.112341 6.676526 7.915693 24 C 6.290315 9.249860 9.821359 5.529436 7.076563 25 C 4.973016 7.936093 8.907135 4.400257 6.065388 26 C 5.254804 2.375982 3.627868 2.357663 2.958247 27 C 6.423555 3.626439 2.351181 2.647260 3.572711 28 C 7.602489 4.082157 1.346369 4.033699 4.571846 29 C 7.848436 3.620342 2.355929 4.946537 5.045934 30 C 6.926558 2.346919 3.614125 4.796945 4.628603 31 C 5.593913 1.355657 4.073110 3.684526 3.622365 32 H 7.993124 6.874640 6.524514 4.708024 3.122810 33 H 6.729305 3.345994 4.853456 4.245944 2.133529 34 H 4.077171 4.769227 5.746979 0.978843 3.236510 35 H 2.858950 2.265099 6.244392 3.361204 4.105493 36 H 2.451056 7.214412 10.600127 6.001664 6.793050 37 H 4.426902 8.677659 11.295155 6.499881 7.202848 38 H 6.776670 10.749581 12.580454 7.893374 8.701772 39 H 7.115666 9.692836 9.658215 5.725026 7.416820 40 H 4.911202 7.321486 7.915038 3.567314 5.592905 41 H 6.561678 4.514852 2.593004 2.248530 3.694362 42 H 8.887256 4.508549 2.599744 5.991397 6.008617 43 H 7.368471 2.559789 4.514127 5.766986 5.365399 44 H 4.108794 2.313033 6.128046 3.364909 2.072403 45 H 3.472705 3.844644 6.735642 2.717754 2.046474 46 H 4.221844 4.646619 5.538233 2.604047 5.144139 47 H 3.518542 4.379327 6.626875 3.933250 5.938434 48 H 4.646058 3.475220 4.927547 3.337849 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389502 0.000000 9 N 9.081464 11.159211 7.616898 0.000000 10 C 1.321597 1.358164 5.708827 9.847119 0.000000 11 C 2.203400 1.322040 5.621461 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958944 3.466748 13 C 3.268465 4.342346 2.936242 9.932593 4.233661 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704420 6.833289 3.156346 10.327316 6.707204 16 C 4.710344 6.397639 1.304286 8.879957 5.967905 17 C 5.995926 8.001180 2.305011 7.760187 7.316394 18 C 5.206634 7.320431 1.376170 6.856126 6.510822 19 C 8.151975 10.289232 6.471224 1.163349 9.004536 20 C 5.574077 7.803843 2.454857 5.389471 6.796501 21 C 6.461066 8.718072 3.724410 4.831536 7.646989 22 C 7.173924 9.428369 4.867730 3.509041 8.249327 23 C 7.105563 9.309139 5.075066 2.592284 8.079736 24 C 6.307078 8.456158 4.238822 3.509310 7.275568 25 C 5.490953 7.664790 2.858260 4.832212 6.593713 26 C 3.957336 4.230389 4.394374 11.253224 4.541375 27 C 4.286124 4.257670 5.157091 11.402464 4.592518 28 C 5.350277 4.781249 6.512013 12.711434 5.402569 29 C 6.050920 5.254183 7.185997 13.809732 6.094682 30 C 5.823057 5.227680 6.663081 13.695348 6.055432 31 C 4.846157 4.735522 5.331355 12.482889 5.329175 32 H 2.100622 2.150663 6.334476 9.547280 1.081666 33 H 3.230931 2.150410 6.103754 12.181671 3.146732 34 H 3.242904 4.991465 1.871942 8.084206 4.357448 35 H 5.084449 6.085216 3.317764 10.924895 6.118983 36 H 6.859842 8.892858 3.349004 7.722094 8.169663 37 H 6.823201 9.041311 4.066001 5.637483 8.038963 38 H 7.994274 10.234695 5.828123 3.490079 9.040850 39 H 6.579692 8.605881 4.881070 3.490957 7.420440 40 H 5.109483 7.161659 2.511445 5.648274 6.179722 41 H 4.072355 4.328931 4.902366 10.586848 4.387621 42 H 6.988078 5.959732 8.262316 14.807612 6.902133 43 H 6.628165 5.917614 7.425744 14.614083 6.839527 44 H 3.262654 3.967573 4.052665 10.891577 4.125047 45 H 2.527284 4.201077 2.745478 9.134501 3.762564 46 H 5.591101 6.853013 2.959150 9.580234 6.575726 47 H 6.617683 7.836872 3.472865 10.541554 7.684962 48 H 6.028998 6.810045 4.157532 11.270976 6.880178 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811116 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732633 4.781312 3.914690 4.691845 18 C 6.619397 4.331687 4.226575 3.661960 4.345279 19 C 10.280561 8.883289 8.850662 8.888981 9.228020 20 C 7.320888 5.299321 5.225562 4.916104 5.463686 21 C 8.295173 6.323293 6.462116 6.129654 6.763747 22 C 9.166419 7.399308 7.522809 7.323883 7.871964 23 C 9.169137 7.597754 7.555084 7.514611 7.902887 24 C 8.297706 6.772566 6.532892 6.569572 6.831099 25 C 7.331449 5.582435 5.284255 5.209782 5.523500 26 C 3.187095 2.502823 1.520208 2.534754 3.001396 27 C 3.557429 3.558756 2.529380 3.631770 3.688131 28 C 4.185381 4.691571 3.804258 4.784194 4.697690 29 C 4.494187 5.048796 4.347016 5.135726 5.138181 30 C 4.200655 4.366719 3.844401 4.425716 4.666266 31 C 3.552007 3.092122 2.557076 3.118731 3.625106 32 H 3.131238 4.454018 5.157552 6.595790 7.552561 33 H 1.080664 2.847615 3.526453 4.801395 5.821315 34 H 4.364499 2.663456 1.921355 2.472201 3.049021 35 H 4.863114 2.745080 2.170145 1.093045 2.158209 36 H 8.081056 5.685933 5.840135 4.953269 5.697659 37 H 8.534691 6.468542 6.753671 6.299220 7.052491 38 H 9.997853 8.253976 8.482728 8.257848 8.857756 39 H 8.554388 7.242199 6.880391 7.045086 7.164569 40 H 6.797954 5.117169 4.578736 4.582197 4.736003 41 H 3.863581 3.802577 2.722951 3.875164 3.838181 42 H 5.318196 6.093942 5.431337 6.189486 6.109518 43 H 4.864081 5.049447 4.694522 5.099554 5.379662 44 H 2.727922 1.090509 2.193504 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753181 4.188162 46 H 5.988322 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711518 3.507577 2.172282 1.092946 48 H 5.768978 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148580 3.760436 2.481918 3.717154 1.402991 26 C 3.850543 6.217399 5.715612 10.202078 6.705111 27 C 4.868781 7.214313 6.515928 10.419089 7.308478 28 C 6.129099 8.515566 7.875229 11.751149 8.693062 29 C 6.577129 8.977055 8.523975 12.809310 9.494954 30 C 5.864782 8.201887 7.933822 12.641659 9.044853 31 C 4.514002 6.830156 6.574577 11.406432 7.713089 32 H 6.758557 7.926605 7.030993 8.800443 7.105320 33 H 5.676883 7.564093 7.156315 11.192947 8.008627 34 H 2.412662 4.131635 3.108425 7.020854 3.706476 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889206 7.110278 6.236287 9.646884 6.839751 42 H 7.644922 10.048573 9.603941 13.824435 10.567570 43 H 6.510077 8.765697 8.639044 13.542101 9.826069 44 H 3.359337 5.080123 4.953223 9.799775 6.063436 45 H 2.559069 3.872508 3.486173 8.044693 4.415598 46 H 2.756284 4.797769 4.168814 8.517946 5.050222 47 H 2.702938 4.532672 4.420990 9.432994 5.596839 48 H 3.435156 5.726843 5.396892 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949210 7.849423 6.649560 27 C 8.626994 9.520601 9.268623 8.057424 6.989166 28 C 10.013291 10.904905 10.627502 9.395517 8.354353 29 C 10.780208 11.772958 11.622263 10.444062 9.319507 30 C 10.267460 11.363570 11.376868 10.291343 9.073667 31 C 8.911892 10.034651 10.110763 9.076599 7.823985 32 H 7.864954 8.296945 8.020484 7.270354 6.782655 33 H 9.012679 9.970496 10.030215 9.139640 8.090987 34 H 5.029859 5.920569 5.767982 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174318 8.951594 8.567903 7.305642 6.341108 42 H 11.858776 12.839065 12.658868 11.460855 10.359855 43 H 11.003301 12.152290 12.248396 11.207923 9.956678 44 H 7.009012 8.164339 8.485004 7.726775 6.498039 45 H 5.334356 6.431895 6.740054 6.042484 4.861830 46 H 6.414722 7.393657 7.255678 6.089231 4.861907 47 H 6.811119 7.960441 8.092358 7.110090 5.798270 48 H 7.818085 8.910453 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507454 5.412427 6.187838 6.973175 7.047665 33 H 3.029298 3.508516 3.875979 3.858781 3.417017 34 H 3.192592 3.612350 4.998960 5.878809 5.632100 35 H 2.761854 4.048068 5.009110 5.062302 4.101963 36 H 7.271817 8.289981 9.586968 10.019020 9.199551 37 H 8.272372 9.073416 10.446798 11.099635 10.461928 38 H 9.975285 10.539644 11.924937 12.764268 12.310585 39 H 8.075295 8.096898 9.379064 10.520093 10.510202 40 H 5.840320 6.067435 7.410469 8.422178 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977527 4.907884 4.960282 4.030868 45 H 3.453171 4.465114 5.683956 6.108610 5.413784 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009213 4.748959 5.679620 6.002479 5.433566 48 H 2.665093 3.207618 3.966946 4.283549 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363946 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985345 4.936065 0.000000 35 H 2.822177 7.099968 4.713914 3.478381 0.000000 36 H 7.829332 8.731680 8.488297 5.171523 5.219350 37 H 9.082473 8.325345 9.186826 5.558743 6.815432 38 H 10.966875 9.045834 10.806722 6.942831 8.936765 39 H 9.374316 7.323471 9.420886 4.961545 8.060675 40 H 7.073788 6.435393 7.515596 2.703071 5.604243 41 H 3.371247 5.057744 4.093711 3.176222 4.531418 42 H 3.392061 7.730308 4.620836 6.934223 6.071490 43 H 2.137772 7.852122 3.940482 6.552810 4.572801 44 H 2.797297 5.163312 2.684347 3.641835 2.564981 45 H 4.096390 4.613529 3.793068 2.552807 3.055595 46 H 4.260119 7.310134 6.158542 2.615643 3.063795 47 H 4.433351 8.529831 6.745890 3.862470 2.517341 48 H 3.079645 7.765034 5.621506 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732049 9.991652 7.243299 5.377511 42 H 11.087153 12.184158 13.834858 11.494655 9.442901 43 H 9.714898 11.114565 13.068599 11.478557 9.188259 44 H 5.966039 7.011615 8.965305 8.253392 6.074674 45 H 4.771270 5.428288 7.243953 6.627368 4.575178 46 H 5.814005 6.860874 8.424754 6.308689 3.967776 47 H 5.432695 7.011854 8.900489 7.515381 5.117028 48 H 6.732080 8.111645 9.907444 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956894 4.509768 0.000000 45 H 4.539683 7.164236 6.067635 1.773169 0.000000 46 H 3.523846 6.455174 6.092781 4.758809 4.400522 47 H 4.916981 6.925728 6.014429 4.911440 4.844894 48 H 3.563074 5.188436 4.586213 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677707556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133644704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000224 -0.000003002 -0.000001866 2 9 -0.000000657 -0.000001490 -0.000001171 3 9 0.000002145 0.000002638 0.000001282 4 8 0.000000525 0.000001023 -0.000000077 5 7 -0.000001990 0.000000546 0.000000571 6 7 -0.000002205 0.000001518 0.000001471 7 7 -0.000002727 0.000001943 0.000001632 8 7 0.000000359 -0.000000831 -0.000000597 9 7 0.000000105 0.000001976 0.000001230 10 6 -0.000002769 0.000002296 0.000002032 11 6 -0.000002585 0.000001443 0.000001501 12 6 -0.000001327 -0.000000427 0.000000054 13 6 0.000000163 -0.000000097 -0.000000059 14 6 0.000000710 -0.000001404 -0.000000912 15 6 0.000002282 -0.000001088 -0.000001048 16 6 0.000000331 -0.000001789 -0.000001184 17 6 -0.000000409 -0.000002515 -0.000001614 18 6 0.000000048 -0.000001453 -0.000000867 19 6 0.000000089 0.000001419 0.000000802 20 6 0.000000036 -0.000000662 -0.000000373 21 6 -0.000000714 -0.000001038 -0.000000649 22 6 -0.000000490 -0.000000468 -0.000000166 23 6 0.000000003 0.000000721 0.000000509 24 6 0.000000768 0.000001084 0.000000620 25 6 0.000000774 0.000000385 0.000000120 26 6 0.000000753 0.000000058 0.000000138 27 6 0.000001158 0.000001220 0.000000641 28 6 0.000001367 0.000001587 0.000000831 29 6 0.000001146 0.000000854 0.000000354 30 6 0.000000473 -0.000000222 -0.000000209 31 6 0.000000143 -0.000000458 -0.000000455 32 1 -0.000002989 0.000003046 0.000002459 33 1 -0.000002301 0.000000712 0.000000863 34 1 0.000000524 0.000000408 0.000000218 35 1 0.000000371 -0.000002061 -0.000001285 36 1 -0.000000656 -0.000003150 -0.000001849 37 1 -0.000001307 -0.000001867 -0.000000976 38 1 -0.000001225 -0.000000681 -0.000000223 39 1 0.000001362 0.000001928 0.000001001 40 1 0.000001309 0.000000715 0.000000207 41 1 0.000001478 0.000001809 0.000000966 42 1 0.000001362 0.000001141 0.000000507 43 1 0.000000144 -0.000000815 -0.000000543 44 1 -0.000001729 -0.000001068 -0.000000246 45 1 -0.000001665 -0.000000530 -0.000000050 46 1 0.000002720 -0.000000435 -0.000000767 47 1 0.000002722 -0.000001961 -0.000001738 48 1 0.000002598 -0.000000956 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000866 RMS 0.000000110 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= 2.73D-12 DEPred=-1.74D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.45499433D-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= 2.44355823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 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0.00001 -0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00001 0.00001 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55460 D15 2.58912 -0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47952 0.00000 0.00000 0.00002 0.00002 1.47954 D18 -0.65993 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70883 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00668 -0.00000 0.00000 -0.00001 -0.00001 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.851786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984250 6.706264 2 9 0 -2.014387 10.796718 2.824213 3 9 0 2.463644 9.476472 0.054202 4 8 0 1.049204 8.394198 4.507267 5 7 0 1.083064 11.159945 5.095570 6 7 0 2.108611 10.875457 5.924735 7 7 0 2.701049 12.489809 4.454087 8 7 0 -0.529426 7.361499 6.476582 9 7 0 3.815002 4.264350 11.912641 10 6 0 3.051117 11.699784 5.501905 11 6 0 1.454262 12.114833 4.224516 12 6 0 -0.144478 10.404087 5.144580 13 6 0 -0.084111 9.167654 4.204794 14 6 0 -1.387661 8.321990 4.372566 15 6 0 -1.376611 7.099727 3.447347 16 6 0 -1.519677 7.874208 5.800052 17 6 0 -2.201419 7.296700 8.061925 18 6 0 -0.888165 7.035727 7.764612 19 6 0 3.016111 4.736560 11.211093 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089852 6.417349 10.052414 22 6 0 0.857278 5.852918 10.892012 23 6 0 2.034551 5.316107 10.349396 24 6 0 2.251882 5.351121 8.964618 25 6 0 1.295174 5.914859 8.134208 26 6 0 0.062802 9.644540 2.768817 27 6 0 1.203591 9.323564 2.033327 28 6 0 1.350490 9.800572 0.738715 29 6 0 0.394075 10.599760 0.128403 30 6 0 -0.749446 10.926330 0.851613 31 6 0 -0.894094 10.448235 2.145014 32 1 0 4.024331 11.735887 5.972600 33 1 0 0.793097 12.501575 3.462199 34 1 0 0.850100 7.942040 5.352280 35 1 0 -2.242519 8.956701 4.125369 36 1 0 -2.739549 7.104384 8.979594 37 1 0 -0.985683 6.851904 10.484635 38 1 0 0.697496 5.832486 11.965096 39 1 0 3.163863 4.934750 8.549107 40 1 0 1.454595 5.937114 7.061524 41 1 0 1.972570 8.706202 2.480970 42 1 0 0.543272 10.955754 -0.885247 43 1 0 -1.529941 11.547875 0.425550 44 1 0 -0.974898 11.057107 4.874065 45 1 0 -0.276494 10.078918 6.177716 46 1 0 -0.498335 6.482904 3.651044 47 1 0 -2.273696 6.494703 3.601349 48 1 0 -1.346464 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241505 4.796014 0.000000 5 N 5.414210 3.858134 5.491400 2.827827 0.000000 6 N 5.917882 5.159316 6.045359 3.047655 1.349146 7 N 7.604110 5.268622 5.338122 4.416497 2.190414 8 N 2.553794 5.229306 7.394493 2.727038 4.351495 9 N 9.344855 12.619554 13.023630 8.918792 10.073986 10 C 7.198380 5.800422 5.913181 3.990471 2.080810 11 C 6.559020 3.966081 5.036995 3.753285 1.344743 12 C 4.052471 3.005798 5.794370 2.422953 1.442423 13 C 4.016679 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985710 5.900308 2.441652 3.831606 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200169 7.172787 2.922470 4.250485 17 C 1.714943 6.302280 9.520391 4.940308 5.874671 18 C 2.541743 6.310386 8.754558 4.026057 5.293270 19 C 8.184123 11.505268 12.134586 7.885957 9.077234 20 C 3.979970 7.583792 9.424353 4.683586 5.987961 21 C 4.700469 8.667733 10.763029 5.996168 6.959760 22 C 6.075080 9.888225 11.539873 6.874584 7.862205 23 C 6.759611 10.151817 11.112325 6.676528 7.915710 24 C 6.290314 9.249873 9.821348 5.529442 7.076590 25 C 4.973015 7.936107 8.907127 4.400264 6.065414 26 C 5.254805 2.375983 3.627868 2.357659 2.958237 27 C 6.423555 3.626440 2.351181 2.647251 3.572696 28 C 7.602492 4.082157 1.346370 4.033690 4.571826 29 C 7.848443 3.620342 2.355929 4.946530 5.045915 30 C 6.926566 2.346918 3.614125 4.796941 4.628589 31 C 5.593919 1.355657 4.073110 3.684524 3.622356 32 H 7.993147 6.874626 6.524425 4.708022 3.122810 33 H 6.729285 3.345971 4.853496 4.245975 2.133529 34 H 4.077172 4.769234 5.746967 0.978843 3.236524 35 H 2.858949 2.265108 6.244400 3.361204 4.105493 36 H 2.451056 7.214423 10.600124 6.001664 6.793055 37 H 4.426903 8.677664 11.295138 6.499873 7.202844 38 H 6.776671 10.749589 12.580433 7.893369 8.701775 39 H 7.115665 9.692851 9.658206 5.725036 7.416853 40 H 4.911201 7.321502 7.915035 3.567328 5.592940 41 H 6.561675 4.514853 2.593004 2.248518 3.694348 42 H 8.887264 4.508548 2.599744 5.991390 6.008597 43 H 7.368481 2.559787 4.514127 5.766982 5.365386 44 H 4.108776 2.313057 6.128055 3.364909 2.072401 45 H 3.472712 3.844670 6.735631 2.717749 2.046475 46 H 4.221849 4.646618 5.538235 2.604043 5.144142 47 H 3.518549 4.379329 6.626884 3.933247 5.938436 48 H 4.646061 3.475215 4.927559 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428507 6.389524 0.000000 9 N 9.081494 11.159261 7.616898 0.000000 10 C 1.321597 1.358164 5.708853 9.847169 0.000000 11 C 2.203400 1.322039 5.621477 11.238793 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342346 2.936243 9.932593 4.233655 14 C 4.599276 5.839085 2.466981 10.019226 5.691015 15 C 5.704416 6.833288 3.156344 10.327314 6.707199 16 C 4.710362 6.397649 1.304286 8.879957 5.967921 17 C 5.995952 8.001192 2.305011 7.760186 7.316420 18 C 5.206662 7.320453 1.376170 6.856125 6.510853 19 C 8.152006 10.289279 6.471223 1.163349 9.004585 20 C 5.574108 7.803874 2.454857 5.389471 6.796540 21 C 6.461091 8.718094 3.724409 4.831536 7.647022 22 C 7.173951 9.428398 4.867729 3.509041 8.249365 23 C 7.105595 9.309183 5.075066 2.592284 8.079784 24 C 6.307116 8.456212 4.238823 3.509310 7.275623 25 C 5.490991 7.664838 2.858261 4.832212 6.593764 26 C 3.957311 4.230371 4.394375 11.253221 4.541347 27 C 4.286081 4.257648 5.157088 11.402454 4.592473 28 C 5.350227 4.781212 6.512010 12.711420 5.402511 29 C 6.050877 5.254137 7.185998 13.809723 6.094625 30 C 5.823027 5.227638 6.663085 13.695346 6.055388 31 C 4.846137 4.735493 5.331360 12.482891 5.329145 32 H 2.100622 2.150663 6.334506 9.547344 1.081666 33 H 3.230931 2.150410 6.103765 12.181697 3.146732 34 H 3.242914 4.991489 1.871944 8.084207 4.357466 35 H 5.084453 6.085209 3.317764 10.924895 6.118982 36 H 6.859869 8.892869 3.349003 7.722092 8.169690 37 H 6.823219 9.041320 4.065999 5.637483 8.038986 38 H 7.994296 10.234717 5.828122 3.490079 9.040883 39 H 6.579733 8.605946 4.881071 3.490957 7.420502 40 H 5.109526 7.161716 2.511447 5.648274 6.179778 41 H 4.072308 4.328920 4.902359 10.586833 4.387579 42 H 6.988032 5.959682 8.262316 14.807601 6.902070 43 H 6.628140 5.917569 7.425750 14.614083 6.839485 44 H 3.262657 3.967569 4.052656 10.891568 4.125047 45 H 2.527291 4.201078 2.745481 9.134490 3.762569 46 H 5.591096 6.853017 2.959148 9.580232 6.575723 47 H 6.617684 7.836871 3.472863 10.541551 7.684961 48 H 6.028986 6.810036 4.157531 11.270974 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505734 1.501883 2.481029 17 C 7.162690 4.732628 4.781310 3.914690 4.691848 18 C 6.619408 4.331684 4.226574 3.661960 4.345279 19 C 10.280591 8.883286 8.850661 8.888980 9.228018 20 C 7.320906 5.299318 5.225561 4.916104 5.463686 21 C 8.295180 6.323282 6.462111 6.129652 6.763748 22 C 9.166432 7.399299 7.522804 7.323882 7.871965 23 C 9.169164 7.597751 7.555083 7.514610 7.902886 24 C 8.297745 6.772570 6.532896 6.569572 6.831095 25 C 7.331486 5.582441 5.284260 5.209783 5.523496 26 C 3.187094 2.502824 1.520208 2.534757 3.001398 27 C 3.557433 3.558752 2.529377 3.631772 3.688136 28 C 4.185377 4.691568 3.804257 4.784198 4.697695 29 C 4.494172 5.048798 4.347016 5.135731 5.138186 30 C 4.200635 4.366725 3.844402 4.425722 4.666269 31 C 3.551992 3.092130 2.557079 3.118736 3.625107 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526466 4.801396 5.821324 34 H 4.364523 2.663457 1.921355 2.472200 3.049016 35 H 4.863107 2.745084 2.170146 1.093045 2.158209 36 H 8.081053 5.685927 5.840133 4.953269 5.697664 37 H 8.534685 6.468525 6.753661 6.299217 7.052493 38 H 9.997858 8.253963 8.482721 8.257846 8.857757 39 H 8.554439 7.242208 6.880398 7.045088 7.164565 40 H 6.798001 5.117182 4.578746 4.582199 4.735997 41 H 3.863594 3.802568 2.722947 3.875165 3.838185 42 H 5.318180 6.093944 5.431337 6.189492 6.109523 43 H 4.864056 5.049455 4.694524 5.099560 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753191 4.188169 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711520 3.507577 2.172283 1.092946 48 H 5.768979 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868781 7.214309 6.515924 10.419079 7.308471 28 C 6.129100 8.515565 7.875226 11.751137 8.693056 29 C 6.577133 8.977058 8.523976 12.809302 9.494951 30 C 5.864789 8.201893 7.933826 12.641657 9.044855 31 C 4.514008 6.830162 6.574582 11.406433 7.713093 32 H 6.758577 7.926641 7.031033 8.800506 7.105369 33 H 5.676882 7.564081 7.156318 11.192971 8.008637 34 H 2.412663 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889203 7.110270 6.236278 9.646869 6.839739 42 H 7.644927 10.048577 9.603941 13.824426 10.567567 43 H 6.510084 8.765706 8.639050 13.542102 9.826074 44 H 3.359327 5.080105 4.953209 9.799765 6.063424 45 H 2.559078 3.872508 3.486172 8.044683 4.415593 46 H 2.756284 4.797773 4.168815 8.517944 5.050222 47 H 2.702938 4.532677 4.420992 9.432991 5.596839 48 H 3.435155 5.726846 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949207 7.849426 6.649563 27 C 8.626982 9.520589 9.268614 8.057420 6.989163 28 C 10.013280 10.904892 10.627491 9.395511 8.354349 29 C 10.780201 11.772950 11.622257 10.444059 9.319507 30 C 10.267459 11.363568 11.376868 10.291345 9.073671 31 C 8.911892 10.034650 10.110766 9.076604 7.823991 32 H 7.865001 8.296997 8.020545 7.270419 6.782715 33 H 9.012676 9.970500 10.030236 9.139675 8.091018 34 H 5.029856 5.920567 5.767983 4.661207 3.470833 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174301 8.951577 8.567889 7.305634 6.341102 42 H 11.858768 12.839056 12.658860 11.460851 10.359853 43 H 11.003302 12.152291 12.248398 11.207927 9.956684 44 H 7.008991 8.164321 8.484993 7.726773 6.498036 45 H 5.334342 6.431882 6.740046 6.042481 4.861830 46 H 6.414724 7.393658 7.255676 6.089227 4.861903 47 H 6.811123 7.960443 8.092356 7.110084 5.798264 48 H 7.818086 8.910453 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507419 5.412370 6.187764 6.973104 7.047612 33 H 3.029316 3.508552 3.876012 3.858798 3.417015 34 H 3.192589 3.612341 4.998951 5.878803 5.632098 35 H 2.761858 4.048073 5.009118 5.062313 4.101973 36 H 7.271817 8.289978 9.586967 10.019024 9.199557 37 H 8.272363 9.073402 10.446785 11.099626 10.461925 38 H 9.975277 10.539629 11.924921 12.764258 12.310581 39 H 8.075300 8.096897 9.379061 10.520092 10.510206 40 H 5.840328 6.067438 7.410470 8.422181 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739386 3.977534 4.907894 4.960298 4.030887 45 H 3.453173 4.465106 5.683950 6.108612 5.413794 46 H 3.330037 3.685500 4.786099 5.491257 5.257748 47 H 4.009215 4.748965 5.679628 6.002487 5.433572 48 H 2.665095 3.207626 3.966955 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363911 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985360 4.936092 0.000000 35 H 2.822185 7.099967 4.713903 3.478381 0.000000 36 H 7.829337 8.731718 8.488280 5.171523 5.219350 37 H 9.082470 8.325382 9.186808 5.558738 6.815428 38 H 10.966873 9.045883 10.806717 6.942827 8.936762 39 H 9.374324 7.323542 9.420934 4.961553 8.060677 40 H 7.073798 6.435454 7.515641 2.703083 5.604245 41 H 3.371247 5.057687 4.093754 3.176209 4.531421 42 H 3.392062 7.730229 4.620851 6.934216 6.071501 43 H 2.137771 7.852072 3.940468 6.552809 4.572812 44 H 2.797315 5.163314 2.684335 3.641833 2.564978 45 H 4.096402 4.613536 3.793062 2.552804 3.055610 46 H 4.260118 7.310127 6.158560 2.615637 3.063795 47 H 4.433354 8.529829 6.745894 3.862466 2.517341 48 H 3.079645 7.765015 5.621516 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185475 8.732029 9.991632 7.243295 5.377511 42 H 11.087157 12.184150 13.834847 11.494652 9.442903 43 H 9.714907 11.114565 13.068599 11.478563 9.188266 44 H 5.966019 7.011586 8.965283 8.253395 6.074680 45 H 4.771269 5.428270 7.243936 6.627370 4.575186 46 H 5.814010 6.860877 8.424756 6.308684 3.967769 47 H 5.432702 7.011861 8.900493 7.515372 5.117018 48 H 6.732084 8.111646 9.907445 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956910 4.509790 0.000000 45 H 4.539667 7.164238 6.067650 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400524 47 H 4.916986 6.925737 6.014434 4.911437 4.844903 48 H 3.563082 5.188443 4.586213 4.420224 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676788306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132725253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000016 0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000220 -0.000003035 -0.000001906 2 9 -0.000000283 -0.000001720 -0.000000681 3 9 0.000002110 0.000002621 0.000001285 4 8 0.000000695 0.000000470 0.000000831 5 7 -0.000002055 0.000000789 0.000001140 6 7 -0.000002343 0.000001401 0.000001019 7 7 -0.000002798 0.000002450 0.000002132 8 7 0.000000485 -0.000000940 -0.000000695 9 7 0.000000173 0.000001943 0.000001254 10 6 -0.000002698 0.000002245 0.000001957 11 6 -0.000002270 0.000000738 0.000000829 12 6 -0.000001487 -0.000000250 0.000000006 13 6 0.000000165 -0.000000207 -0.000000221 14 6 0.000000784 -0.000001199 -0.000001011 15 6 0.000002323 -0.000001184 -0.000001232 16 6 0.000000442 -0.000001458 -0.000000996 17 6 -0.000000364 -0.000002574 -0.000001495 18 6 0.000000011 -0.000001308 -0.000000978 19 6 -0.000000066 0.000001488 0.000000775 20 6 0.000000021 -0.000000706 -0.000000466 21 6 -0.000000676 -0.000001082 -0.000000429 22 6 -0.000000706 -0.000000379 -0.000000122 23 6 0.000000193 0.000000646 0.000000407 24 6 0.000000819 0.000001094 0.000000611 25 6 0.000000812 0.000000395 0.000000123 26 6 0.000000220 0.000000330 -0.000000128 27 6 0.000001168 0.000001309 0.000000562 28 6 0.000001596 0.000001540 0.000000714 29 6 0.000001081 0.000000904 0.000000297 30 6 0.000000408 -0.000000203 -0.000000207 31 6 0.000000146 -0.000000637 -0.000000201 32 1 -0.000003007 0.000003074 0.000002505 33 1 -0.000002304 0.000000693 0.000000811 34 1 0.000000597 0.000000485 0.000000176 35 1 0.000000334 -0.000001898 -0.000001378 36 1 -0.000000735 -0.000003152 -0.000001893 37 1 -0.000001303 -0.000001902 -0.000000965 38 1 -0.000001255 -0.000000686 -0.000000229 39 1 0.000001364 0.000001947 0.000000962 40 1 0.000001341 0.000000709 0.000000203 41 1 0.000001426 0.000001889 0.000000846 42 1 0.000001376 0.000001155 0.000000445 43 1 0.000000165 -0.000000808 -0.000000554 44 1 -0.000001946 -0.000000979 -0.000000414 45 1 -0.000001759 -0.000000713 -0.000000151 46 1 0.000002694 -0.000000426 -0.000000760 47 1 0.000002728 -0.000001903 -0.000001703 48 1 0.000002595 -0.000000964 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000981 RMS 0.000000123 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.82D-11 DEPred=-1.85D-11 R=-9.82D-01 Trust test=-9.82D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.81304664D-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= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.382386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984245 6.706257 2 9 0 -2.014386 10.796723 2.824226 3 9 0 2.463616 9.476464 0.054174 4 8 0 1.049206 8.394201 4.507265 5 7 0 1.083072 11.159935 5.095578 6 7 0 2.108594 10.875450 5.924776 7 7 0 2.701087 12.489776 4.454122 8 7 0 -0.529422 7.361506 6.476579 9 7 0 3.815008 4.264369 11.912644 10 6 0 3.051119 11.699764 5.501962 11 6 0 1.454304 12.114804 4.224518 12 6 0 -0.144479 10.404091 5.144571 13 6 0 -0.084109 9.167656 4.204787 14 6 0 -1.387659 8.321992 4.372561 15 6 0 -1.376612 7.099728 3.447344 16 6 0 -1.519674 7.874213 5.800048 17 6 0 -2.201420 7.296696 8.061918 18 6 0 -0.888163 7.035731 7.764608 19 6 0 3.016115 4.736576 11.211095 20 6 0 0.111777 6.450670 8.664172 21 6 0 -0.089858 6.417341 10.052410 22 6 0 0.857273 5.852913 10.892009 23 6 0 2.034555 5.316120 10.349396 24 6 0 2.251894 5.351148 8.964621 25 6 0 1.295186 5.914883 8.134209 26 6 0 0.062798 9.644540 2.768809 27 6 0 1.203580 9.323560 2.033310 28 6 0 1.350469 9.800568 0.738696 29 6 0 0.394050 10.599758 0.128392 30 6 0 -0.749463 10.926332 0.851613 31 6 0 -0.894101 10.448237 2.145016 32 1 0 4.024318 11.735867 5.972685 33 1 0 0.793164 12.501539 3.462177 34 1 0 0.850102 7.942047 5.352279 35 1 0 -2.242516 8.956705 4.125365 36 1 0 -2.739552 7.104376 8.979585 37 1 0 -0.985697 6.851882 10.484629 38 1 0 0.697483 5.832469 11.965092 39 1 0 3.163883 4.934791 8.549111 40 1 0 1.454614 5.937148 7.061526 41 1 0 1.972561 8.706197 2.480946 42 1 0 0.543240 10.955752 -0.885259 43 1 0 -1.529960 11.547879 0.425557 44 1 0 -0.974889 11.057118 4.874043 45 1 0 -0.276513 10.078924 6.177705 46 1 0 -0.498336 6.482904 3.651041 47 1 0 -2.273697 6.494706 3.601347 48 1 0 -1.346465 7.412724 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241500 4.796026 0.000000 5 N 5.414209 3.858136 5.491424 2.827817 0.000000 6 N 5.917860 5.159318 6.045426 3.047661 1.349146 7 N 7.604109 5.268650 5.338164 4.416477 2.190414 8 N 2.553794 5.229293 7.394499 2.727036 4.351478 9 N 9.344855 12.619541 13.023652 8.918790 10.073961 10 C 7.198363 5.800439 5.913258 3.990466 2.080810 11 C 6.559030 3.966102 5.036995 3.753257 1.344743 12 C 4.052476 3.005779 5.794376 2.422953 1.442423 13 C 4.016681 2.878502 4.879945 1.405037 2.474874 14 C 2.853981 2.985702 5.900304 2.441653 3.831604 15 C 3.744800 3.802999 5.648878 2.946809 5.025137 16 C 1.735294 4.200157 7.172787 2.922469 4.250475 17 C 1.714943 6.302269 9.520395 4.940308 5.874664 18 C 2.541743 6.310374 8.754564 4.026056 5.293255 19 C 8.184123 11.505254 12.134606 7.885955 9.077210 20 C 3.979970 7.583780 9.424364 4.683584 5.987943 21 C 4.700469 8.667724 10.763047 5.996172 6.959752 22 C 6.075079 9.888215 11.539893 6.874587 7.862193 23 C 6.759611 10.151804 11.112343 6.676526 7.915687 24 C 6.290315 9.249858 9.821360 5.529435 7.076556 25 C 4.973016 7.936091 8.907135 4.400256 6.065381 26 C 5.254804 2.375981 3.627868 2.357663 2.958249 27 C 6.423556 3.626439 2.351181 2.647261 3.572714 28 C 7.602489 4.082157 1.346369 4.033700 4.571849 29 C 7.848435 3.620342 2.355929 4.946538 5.045938 30 C 6.926557 2.346920 3.614125 4.796946 4.628607 31 C 5.593913 1.355657 4.073110 3.684526 3.622368 32 H 7.993121 6.874644 6.524528 4.708023 3.122810 33 H 6.729310 3.346000 4.853449 4.245938 2.133529 34 H 4.077171 4.769226 5.746980 0.978843 3.236507 35 H 2.858950 2.265098 6.244392 3.361204 4.105493 36 H 2.451056 7.214411 10.600128 6.001665 6.793050 37 H 4.426902 8.677658 11.295158 6.499882 7.202847 38 H 6.776670 10.749580 12.580457 7.893375 8.701769 39 H 7.115666 9.692834 9.658216 5.725024 7.416811 40 H 4.911203 7.321484 7.915038 3.567312 5.592897 41 H 6.561679 4.514852 2.593004 2.248532 3.694364 42 H 8.887255 4.508549 2.599745 5.991398 6.008621 43 H 7.368470 2.559789 4.514127 5.766986 5.365402 44 H 4.108799 2.313030 6.128044 3.364909 2.072403 45 H 3.472705 3.844640 6.735644 2.717755 2.046474 46 H 4.221843 4.646619 5.538232 2.604047 5.144139 47 H 3.518540 4.379327 6.626873 3.933250 5.938433 48 H 4.646057 3.475220 4.927546 3.337850 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428477 6.389497 0.000000 9 N 9.081454 11.159197 7.616898 0.000000 10 C 1.321597 1.358164 5.708820 9.847105 0.000000 11 C 2.203400 1.322040 5.621458 11.238751 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268466 4.342346 2.936242 9.932592 4.233661 14 C 4.599271 5.839085 2.466981 10.019226 5.691013 15 C 5.704419 6.833289 3.156347 10.327317 6.707204 16 C 4.710341 6.397637 1.304286 8.879957 5.967901 17 C 5.995921 8.001177 2.305011 7.760186 7.316389 18 C 5.206628 7.320426 1.376170 6.856125 6.510815 19 C 8.151965 10.289219 6.471223 1.163349 9.004521 20 C 5.574069 7.803835 2.454857 5.389471 6.796491 21 C 6.461059 8.718065 3.724410 4.831536 7.646980 22 C 7.173916 9.428360 4.867730 3.509040 8.249317 23 C 7.105553 9.309128 5.075066 2.592284 8.079723 24 C 6.307067 8.456144 4.238822 3.509309 7.275554 25 C 5.490943 7.664778 2.858260 4.832211 6.593700 26 C 3.957341 4.230392 4.394374 11.253223 4.541380 27 C 4.286131 4.257673 5.157091 11.402465 4.592525 28 C 5.350285 4.781255 6.512013 12.711434 5.402579 29 C 6.050928 5.254191 7.185997 13.809732 6.094693 30 C 5.823063 5.227689 6.663081 13.695348 6.055441 31 C 4.846161 4.735529 5.331355 12.482888 5.329181 32 H 2.100622 2.150663 6.334468 9.547262 1.081666 33 H 3.230931 2.150410 6.103752 12.181663 3.146733 34 H 3.242901 4.991460 1.871941 8.084205 4.357444 35 H 5.084449 6.085218 3.317764 10.924895 6.118984 36 H 6.859837 8.892856 3.349004 7.722094 8.169658 37 H 6.823195 9.041307 4.066002 5.637483 8.038956 38 H 7.994267 10.234687 5.828124 3.490079 9.040840 39 H 6.579681 8.605865 4.881070 3.490957 7.420424 40 H 5.109472 7.161646 2.511445 5.648274 6.179709 41 H 4.072362 4.328931 4.902366 10.586849 4.387627 42 H 6.988087 5.959742 8.262316 14.807612 6.902144 43 H 6.628171 5.917623 7.425743 14.614081 6.839535 44 H 3.262653 3.967573 4.052667 10.891577 4.125047 45 H 2.527283 4.201077 2.745477 9.134501 3.762563 46 H 5.591101 6.853011 2.959150 9.580235 6.575725 47 H 6.617682 7.836872 3.472866 10.541555 7.684961 48 H 6.028999 6.810047 4.157533 11.270977 6.880180 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324573 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811116 3.913763 2.553548 1.532997 0.000000 16 C 5.413821 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732634 4.781313 3.914690 4.691844 18 C 6.619394 4.331687 4.226575 3.661960 4.345279 19 C 10.280552 8.883287 8.850661 8.888980 9.228020 20 C 7.320883 5.299321 5.225562 4.916104 5.463687 21 C 8.295170 6.323294 6.462117 6.129654 6.763748 22 C 9.166415 7.399309 7.522809 7.323884 7.871965 23 C 9.169129 7.597753 7.555083 7.514611 7.902888 24 C 8.297696 6.772564 6.532890 6.569572 6.831100 25 C 7.331441 5.582433 5.284254 5.209782 5.523501 26 C 3.187096 2.502823 1.520208 2.534754 3.001396 27 C 3.557428 3.558757 2.529380 3.631769 3.688131 28 C 4.185382 4.691571 3.804258 4.784193 4.697689 29 C 4.494190 5.048796 4.347016 5.135725 5.138180 30 C 4.200660 4.366718 3.844401 4.425715 4.666265 31 C 3.552011 3.092121 2.557076 3.118730 3.625106 32 H 3.131238 4.454018 5.157553 6.595789 7.552561 33 H 1.080664 2.847615 3.526451 4.801395 5.821315 34 H 4.364493 2.663455 1.921355 2.472201 3.049022 35 H 4.863116 2.745080 2.170145 1.093045 2.158209 36 H 8.081057 5.685935 5.840136 4.953269 5.697659 37 H 8.534691 6.468544 6.753672 6.299220 7.052491 38 H 9.997849 8.253977 8.482728 8.257849 8.857756 39 H 8.554376 7.242196 6.880389 7.045086 7.164571 40 H 6.797944 5.117166 4.578734 4.582197 4.736005 41 H 3.863578 3.802578 2.722952 3.875164 3.838180 42 H 5.318200 6.093942 5.431337 6.189485 6.109517 43 H 4.864087 5.049446 4.694521 5.099553 5.379662 44 H 2.727923 1.090509 2.193504 2.811187 4.225847 45 H 3.309906 1.091116 2.181704 2.753180 4.188161 46 H 5.988320 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711517 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760436 2.481918 3.717153 1.402991 26 C 3.850543 6.217399 5.715612 10.202077 6.705111 27 C 4.868781 7.214313 6.515929 10.419090 7.308479 28 C 6.129098 8.515566 7.875230 11.751150 8.693063 29 C 6.577128 8.977055 8.523975 12.809310 9.494954 30 C 5.864782 8.201886 7.933821 12.641658 9.044853 31 C 4.514001 6.830156 6.574577 11.406430 7.713089 32 H 6.758553 7.926598 7.030984 8.800425 7.105307 33 H 5.676884 7.564096 7.156314 11.192939 8.008624 34 H 2.412662 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110278 6.236288 9.646885 6.839752 42 H 7.644921 10.048573 9.603941 13.824436 10.567571 43 H 6.510076 8.765696 8.639043 13.542100 9.826069 44 H 3.359339 5.080128 4.953226 9.799775 6.063438 45 H 2.559068 3.872508 3.486173 8.044693 4.415599 46 H 2.756284 4.797769 4.168815 8.517948 5.050223 47 H 2.702938 4.532671 4.420991 9.432995 5.596840 48 H 3.435156 5.726843 5.396893 10.189283 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849423 6.649559 27 C 8.626995 9.520602 9.268624 8.057424 6.989166 28 C 10.013293 10.904906 10.627502 9.395517 8.354353 29 C 10.780209 11.772959 11.622264 10.444062 9.319507 30 C 10.267460 11.363570 11.376868 10.291342 9.073666 31 C 8.911892 10.034650 10.110763 9.076597 7.823984 32 H 7.864943 8.296931 8.020468 7.270337 6.782640 33 H 9.012678 9.970493 10.030209 9.139632 8.090980 34 H 5.029859 5.920569 5.767981 4.661201 3.470826 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174319 8.951596 8.567904 7.305643 6.341108 42 H 11.858776 12.839066 12.658868 11.460855 10.359854 43 H 11.003300 12.152290 12.248395 11.207922 9.956677 44 H 7.009015 8.164342 8.485005 7.726775 6.498038 45 H 5.334357 6.431897 6.740055 6.042483 4.861829 46 H 6.414723 7.393658 7.255679 6.089233 4.861909 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507460 5.412436 6.187850 6.973188 7.047675 33 H 3.029296 3.508511 3.875974 3.858779 3.417019 34 H 3.192592 3.612351 4.998961 5.878810 5.632101 35 H 2.761853 4.048068 5.009109 5.062301 4.101962 36 H 7.271817 8.289981 9.586968 10.019020 9.199550 37 H 8.272373 9.073418 10.446800 11.099636 10.461929 38 H 9.975286 10.539646 11.924939 12.764269 12.310585 39 H 8.075293 8.096898 9.379064 10.520092 10.510201 40 H 5.840318 6.067434 7.410468 8.422177 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739376 3.977526 4.907882 4.960279 4.030864 45 H 3.453171 4.465115 5.683957 6.108609 5.413783 46 H 3.330037 3.685498 4.786098 5.491257 5.257748 47 H 4.009212 4.748959 5.679619 6.002478 5.433565 48 H 2.665093 3.207617 3.966945 4.283548 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363953 0.000000 33 H 2.966113 4.162843 0.000000 34 H 4.428292 4.985341 4.936060 0.000000 35 H 2.822176 7.099968 4.713918 3.478381 0.000000 36 H 7.829331 8.731672 8.488300 5.171523 5.219350 37 H 9.082473 8.325335 9.186828 5.558744 6.815432 38 H 10.966875 9.045821 10.806721 6.942831 8.936765 39 H 9.374315 7.323453 9.420875 4.961543 8.060675 40 H 7.073787 6.435378 7.515587 2.703068 5.604242 41 H 3.371247 5.057752 4.093704 3.176223 4.531418 42 H 3.392061 7.730322 4.620834 6.934223 6.071489 43 H 2.137772 7.852132 3.940486 6.552810 4.572800 44 H 2.797294 5.163312 2.684349 3.641836 2.564982 45 H 4.096388 4.613528 3.793068 2.552808 3.055592 46 H 4.260119 7.310134 6.158539 2.615644 3.063795 47 H 4.433350 8.529831 6.745891 3.862471 2.517341 48 H 3.079645 7.765037 5.621506 3.717315 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185484 8.732051 9.991654 7.243299 5.377510 42 H 11.087152 12.184160 13.834859 11.494654 9.442900 43 H 9.714897 11.114565 13.068599 11.478556 9.188257 44 H 5.966044 7.011619 8.965308 8.253390 6.074673 45 H 4.771271 5.428290 7.243955 6.627367 4.575176 46 H 5.814004 6.860874 8.424754 6.308692 3.967779 47 H 5.432693 7.011854 8.900489 7.515383 5.117031 48 H 6.732079 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956891 4.509765 0.000000 45 H 4.539685 7.164236 6.067633 1.773169 0.000000 46 H 3.523846 6.455174 6.092781 4.758810 4.400522 47 H 4.916981 6.925727 6.014428 4.911442 4.844892 48 H 3.563073 5.188435 4.586213 4.420224 4.745644 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678574343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134511531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000217 -0.000002998 -0.000001867 2 9 -0.000000732 -0.000001452 -0.000001211 3 9 0.000002125 0.000002645 0.000001299 4 8 0.000000512 0.000001077 -0.000000169 5 7 -0.000001943 0.000000546 0.000000484 6 7 -0.000002209 0.000001511 0.000001568 7 7 -0.000002785 0.000001886 0.000001580 8 7 0.000000358 -0.000000824 -0.000000579 9 7 0.000000095 0.000001982 0.000001226 10 6 -0.000002750 0.000002308 0.000002010 11 6 -0.000002599 0.000001542 0.000001540 12 6 -0.000001329 -0.000000448 0.000000067 13 6 0.000000142 -0.000000108 -0.000000035 14 6 0.000000707 -0.000001424 -0.000000904 15 6 0.000002277 -0.000001083 -0.000001035 16 6 0.000000308 -0.000001809 -0.000001212 17 6 -0.000000396 -0.000002511 -0.000001616 18 6 0.000000045 -0.000001474 -0.000000839 19 6 0.000000183 0.000001363 0.000000873 20 6 0.000000031 -0.000000654 -0.000000385 21 6 -0.000000731 -0.000001029 -0.000000663 22 6 -0.000000545 -0.000000440 -0.000000155 23 6 -0.000000005 0.000000723 0.000000518 24 6 0.000000763 0.000001091 0.000000553 25 6 0.000000756 0.000000395 0.000000101 26 6 0.000000819 0.000000023 0.000000187 27 6 0.000001164 0.000001212 0.000000634 28 6 0.000001336 0.000001614 0.000000805 29 6 0.000001155 0.000000833 0.000000390 30 6 0.000000501 -0.000000230 -0.000000227 31 6 0.000000166 -0.000000433 -0.000000524 32 1 -0.000002987 0.000003039 0.000002458 33 1 -0.000002279 0.000000700 0.000000894 34 1 0.000000514 0.000000410 0.000000213 35 1 0.000000374 -0.000002081 -0.000001271 36 1 -0.000000650 -0.000003149 -0.000001852 37 1 -0.000001303 -0.000001867 -0.000000981 38 1 -0.000001224 -0.000000680 -0.000000211 39 1 0.000001374 0.000001920 0.000000996 40 1 0.000001306 0.000000714 0.000000213 41 1 0.000001490 0.000001796 0.000000984 42 1 0.000001358 0.000001135 0.000000526 43 1 0.000000145 -0.000000818 -0.000000540 44 1 -0.000001704 -0.000001077 -0.000000221 45 1 -0.000001659 -0.000000518 -0.000000031 46 1 0.000002723 -0.000000436 -0.000000767 47 1 0.000002723 -0.000001963 -0.000001741 48 1 0.000002599 -0.000000955 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001096 RMS 0.000000137 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= -3.14D-11 DEPred=-2.38D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.23807565D-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= 2.44355821D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.831212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984250 6.706265 2 9 0 -2.014387 10.796718 2.824211 3 9 0 2.463647 9.476472 0.054205 4 8 0 1.049203 8.394198 4.507267 5 7 0 1.083064 11.159946 5.095569 6 7 0 2.108612 10.875457 5.924732 7 7 0 2.701047 12.489810 4.454084 8 7 0 -0.529426 7.361499 6.476582 9 7 0 3.815003 4.264350 11.912641 10 6 0 3.051118 11.699784 5.501901 11 6 0 1.454259 12.114835 4.224515 12 6 0 -0.144478 10.404087 5.144581 13 6 0 -0.084111 9.167655 4.204794 14 6 0 -1.387661 8.321990 4.372566 15 6 0 -1.376612 7.099727 3.447348 16 6 0 -1.519678 7.874208 5.800052 17 6 0 -2.201420 7.296699 8.061925 18 6 0 -0.888165 7.035727 7.764613 19 6 0 3.016111 4.736559 11.211092 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089852 6.417348 10.052414 22 6 0 0.857278 5.852917 10.892012 23 6 0 2.034551 5.316107 10.349396 24 6 0 2.251882 5.351121 8.964618 25 6 0 1.295174 5.914859 8.134208 26 6 0 0.062802 9.644541 2.768817 27 6 0 1.203591 9.323564 2.033329 28 6 0 1.350492 9.800572 0.738716 29 6 0 0.394077 10.599760 0.128403 30 6 0 -0.749444 10.926330 0.851613 31 6 0 -0.894094 10.448235 2.145014 32 1 0 4.024332 11.735887 5.972593 33 1 0 0.793092 12.501577 3.462201 34 1 0 0.850099 7.942040 5.352279 35 1 0 -2.242519 8.956702 4.125370 36 1 0 -2.739550 7.104383 8.979594 37 1 0 -0.985683 6.851903 10.484635 38 1 0 0.697495 5.832485 11.965096 39 1 0 3.163863 4.934750 8.549107 40 1 0 1.454595 5.937115 7.061524 41 1 0 1.972570 8.706203 2.480972 42 1 0 0.543275 10.955754 -0.885246 43 1 0 -1.529939 11.547875 0.425549 44 1 0 -0.974898 11.057106 4.874067 45 1 0 -0.276493 10.078918 6.177717 46 1 0 -0.498335 6.482904 3.651044 47 1 0 -2.273696 6.494703 3.601349 48 1 0 -1.346465 7.412725 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893139 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241505 4.796012 0.000000 5 N 5.414211 3.858134 5.491398 2.827828 0.000000 6 N 5.917884 5.159317 6.045353 3.047655 1.349146 7 N 7.604111 5.268621 5.338118 4.416498 2.190414 8 N 2.553794 5.229307 7.394493 2.727038 4.351496 9 N 9.344855 12.619555 13.023628 8.918792 10.073987 10 C 7.198382 5.800421 5.913174 3.990471 2.080810 11 C 6.559020 3.966080 5.036994 3.753286 1.344743 12 C 4.052472 3.005800 5.794369 2.422953 1.442423 13 C 4.016679 2.878510 4.879942 1.405036 2.474874 14 C 2.853982 2.985711 5.900309 2.441652 3.831607 15 C 3.744806 3.802999 5.648886 2.946806 5.025138 16 C 1.735294 4.200170 7.172787 2.922470 4.250486 17 C 1.714943 6.302282 9.520391 4.940308 5.874672 18 C 2.541743 6.310388 8.754557 4.026057 5.293271 19 C 8.184123 11.505269 12.134584 7.885957 9.077235 20 C 3.979970 7.583794 9.424351 4.683586 5.987963 21 C 4.700469 8.667735 10.763028 5.996168 6.959761 22 C 6.075080 9.888227 11.539871 6.874584 7.862206 23 C 6.759611 10.151818 11.112323 6.676528 7.915711 24 C 6.290314 9.249875 9.821346 5.529442 7.076590 25 C 4.973015 7.936108 8.907125 4.400264 6.065415 26 C 5.254806 2.375983 3.627868 2.357658 2.958236 27 C 6.423556 3.626440 2.351181 2.647249 3.572694 28 C 7.602493 4.082157 1.346370 4.033688 4.571825 29 C 7.848444 3.620341 2.355929 4.946529 5.045914 30 C 6.926568 2.346918 3.614125 4.796940 4.628588 31 C 5.593920 1.355657 4.073110 3.684524 3.622355 32 H 7.993150 6.874626 6.524417 4.708021 3.122810 33 H 6.729284 3.345970 4.853499 4.245977 2.133529 34 H 4.077172 4.769235 5.746965 0.978843 3.236525 35 H 2.858949 2.265109 6.244401 3.361204 4.105493 36 H 2.451056 7.214425 10.600124 6.001664 6.793056 37 H 4.426902 8.677666 11.295137 6.499874 7.202845 38 H 6.776671 10.749590 12.580431 7.893369 8.701776 39 H 7.115665 9.692852 9.658204 5.725036 7.416854 40 H 4.911201 7.321503 7.915033 3.567328 5.592940 41 H 6.561674 4.514853 2.593004 2.248517 3.694347 42 H 8.887265 4.508548 2.599744 5.991389 6.008595 43 H 7.368483 2.559786 4.514126 5.766982 5.365385 44 H 4.108776 2.313060 6.128055 3.364909 2.072401 45 H 3.472714 3.844674 6.735630 2.717748 2.046475 46 H 4.221849 4.646618 5.538234 2.604042 5.144142 47 H 3.518549 4.379329 6.626884 3.933247 5.938436 48 H 4.646061 3.475214 4.927560 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428508 6.389525 0.000000 9 N 9.081495 11.159263 7.616898 0.000000 10 C 1.321597 1.358164 5.708854 9.847172 0.000000 11 C 2.203400 1.322040 5.621478 11.238794 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268457 4.342346 2.936243 9.932592 4.233654 14 C 4.599276 5.839084 2.466981 10.019226 5.691015 15 C 5.704416 6.833287 3.156344 10.327314 6.707198 16 C 4.710364 6.397650 1.304286 8.879957 5.967923 17 C 5.995955 8.001194 2.305011 7.760186 7.316422 18 C 5.206665 7.320455 1.376170 6.856125 6.510856 19 C 8.152007 10.289282 6.471223 1.163349 9.004588 20 C 5.574111 7.803877 2.454857 5.389471 6.796543 21 C 6.461094 8.718097 3.724409 4.831536 7.647025 22 C 7.173953 9.428401 4.867729 3.509040 8.249369 23 C 7.105597 9.309186 5.075066 2.592284 8.079787 24 C 6.307117 8.456214 4.238823 3.509310 7.275625 25 C 5.490993 7.664840 2.858261 4.832212 6.593766 26 C 3.957309 4.230369 4.394375 11.253221 4.541344 27 C 4.286077 4.257646 5.157087 11.402453 4.592469 28 C 5.350223 4.781209 6.512010 12.711419 5.402505 29 C 6.050873 5.254133 7.185998 13.809722 6.094620 30 C 5.823025 5.227634 6.663085 13.695346 6.055385 31 C 4.846136 4.735490 5.331361 12.482891 5.329142 32 H 2.100622 2.150663 6.334508 9.547348 1.081666 33 H 3.230931 2.150410 6.103765 12.181699 3.146732 34 H 3.242914 4.991490 1.871944 8.084207 4.357466 35 H 5.084454 6.085208 3.317764 10.924895 6.118982 36 H 6.859872 8.892871 3.349003 7.722092 8.169693 37 H 6.823222 9.041323 4.065999 5.637483 8.038990 38 H 7.994299 10.234720 5.828122 3.490079 9.040887 39 H 6.579734 8.605948 4.881071 3.490957 7.420503 40 H 5.109526 7.161718 2.511447 5.648274 6.179779 41 H 4.072303 4.328918 4.902358 10.586831 4.387574 42 H 6.988028 5.959677 8.262316 14.807599 6.902065 43 H 6.628138 5.917566 7.425750 14.614083 6.839482 44 H 3.262657 3.967569 4.052656 10.891567 4.125047 45 H 2.527291 4.201078 2.745481 9.134489 3.762569 46 H 5.591096 6.853017 2.959148 9.580232 6.575723 47 H 6.617684 7.836870 3.472863 10.541551 7.684960 48 H 6.028985 6.810035 4.157531 11.270975 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741740 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413828 2.953152 2.505734 1.501883 2.481029 17 C 7.162690 4.732628 4.781310 3.914690 4.691848 18 C 6.619409 4.331684 4.226574 3.661960 4.345279 19 C 10.280593 8.883285 8.850661 8.888980 9.228018 20 C 7.320907 5.299318 5.225561 4.916104 5.463686 21 C 8.295181 6.323282 6.462111 6.129652 6.763748 22 C 9.166433 7.399299 7.522804 7.323882 7.871965 23 C 9.169166 7.597751 7.555083 7.514610 7.902886 24 C 8.297747 6.772570 6.532895 6.569572 6.831096 25 C 7.331487 5.582440 5.284260 5.209783 5.523497 26 C 3.187093 2.502824 1.520208 2.534757 3.001398 27 C 3.557433 3.558751 2.529377 3.631772 3.688136 28 C 4.185376 4.691568 3.804256 4.784198 4.697695 29 C 4.494171 5.048799 4.347016 5.135732 5.138186 30 C 4.200634 4.366726 3.844403 4.425723 4.666269 31 C 3.551991 3.092131 2.557079 3.118736 3.625107 32 H 3.131238 4.454018 5.157542 6.595791 7.552552 33 H 1.080664 2.847614 3.526467 4.801396 5.821325 34 H 4.364525 2.663457 1.921355 2.472200 3.049016 35 H 4.863107 2.745085 2.170146 1.093045 2.158209 36 H 8.081054 5.685927 5.840133 4.953269 5.697664 37 H 8.534686 6.468525 6.753661 6.299217 7.052493 38 H 9.997860 8.253962 8.482721 8.257846 8.857757 39 H 8.554441 7.242208 6.880398 7.045088 7.164565 40 H 6.798003 5.117182 4.578746 4.582198 4.735997 41 H 3.863594 3.802567 2.722947 3.875165 3.838185 42 H 5.318179 6.093944 5.431337 6.189493 6.109524 43 H 4.864055 5.049457 4.694524 5.099561 5.379665 44 H 2.727913 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753192 4.188169 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711520 3.507577 2.172283 1.092946 48 H 5.768979 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850546 6.217399 5.715612 10.202074 6.705109 27 C 4.868781 7.214309 6.515923 10.419078 7.308470 28 C 6.129100 8.515565 7.875225 11.751135 8.693055 29 C 6.577134 8.977059 8.523976 12.809301 9.494951 30 C 5.864790 8.201894 7.933826 12.641657 9.044856 31 C 4.514009 6.830163 6.574583 11.406433 7.713093 32 H 6.758578 7.926644 7.031036 8.800510 7.105372 33 H 5.676883 7.564081 7.156318 11.192972 8.008638 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889203 7.110270 6.236277 9.646867 6.839738 42 H 7.644927 10.048578 9.603941 13.824424 10.567567 43 H 6.510085 8.765707 8.639051 13.542102 9.826075 44 H 3.359327 5.080104 4.953208 9.799764 6.063423 45 H 2.559079 3.872509 3.486172 8.044682 4.415593 46 H 2.756284 4.797774 4.168816 8.517944 5.050222 47 H 2.702938 4.532677 4.420992 9.432991 5.596839 48 H 3.435155 5.726846 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949207 7.849425 6.649563 27 C 8.626982 9.520587 9.268613 8.057419 6.989162 28 C 10.013279 10.904891 10.627490 9.395509 8.354348 29 C 10.780201 11.772949 11.622256 10.444058 9.319506 30 C 10.267459 11.363568 11.376868 10.291345 9.073671 31 C 8.911892 10.034651 10.110766 9.076604 7.823992 32 H 7.865005 8.297002 8.020549 7.270422 6.782718 33 H 9.012676 9.970501 10.030237 9.139677 8.091019 34 H 5.029856 5.920567 5.767983 4.661207 3.470833 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290419 4.290529 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174300 8.951576 8.567887 7.305632 6.341100 42 H 11.858768 12.839055 12.658859 11.460850 10.359852 43 H 11.003303 12.152292 12.248398 11.207927 9.956684 44 H 7.008990 8.164320 8.484992 7.726771 6.498035 45 H 5.334342 6.431881 6.740045 6.042480 4.861829 46 H 6.414724 7.393658 7.255677 6.089228 4.861904 47 H 6.811123 7.960443 8.092356 7.110084 5.798264 48 H 7.818086 8.910453 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507416 5.412365 6.187757 6.973098 7.047607 33 H 3.029317 3.508554 3.876015 3.858799 3.417016 34 H 3.192589 3.612340 4.998950 5.878802 5.632098 35 H 2.761859 4.048074 5.009119 5.062314 4.101975 36 H 7.271817 8.289977 9.586967 10.019024 9.199558 37 H 8.272363 9.073401 10.446784 11.099626 10.461925 38 H 9.975277 10.539628 11.924920 12.764258 12.310581 39 H 8.075299 8.096896 9.379059 10.520091 10.510206 40 H 5.840327 6.067437 7.410468 8.422180 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739386 3.977534 4.907895 4.960300 4.030889 45 H 3.453173 4.465105 5.683950 6.108612 5.413795 46 H 3.330037 3.685499 4.786098 5.491257 5.257747 47 H 4.009216 4.748965 5.679628 6.002488 5.433572 48 H 2.665095 3.207626 3.966955 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363908 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985361 4.936094 0.000000 35 H 2.822186 7.099967 4.713902 3.478381 0.000000 36 H 7.829338 8.731723 8.488279 5.171524 5.219350 37 H 9.082471 8.325388 9.186808 5.558738 6.815428 38 H 10.966874 9.045888 10.806718 6.942827 8.936762 39 H 9.374324 7.323544 9.420936 4.961552 8.060677 40 H 7.073798 6.435455 7.515642 2.703083 5.604244 41 H 3.371247 5.057681 4.093757 3.176207 4.531421 42 H 3.392062 7.730222 4.620852 6.934215 6.071502 43 H 2.137771 7.852069 3.940467 6.552809 4.572814 44 H 2.797317 5.163314 2.684334 3.641833 2.564978 45 H 4.096403 4.613537 3.793062 2.552804 3.055611 46 H 4.260118 7.310126 6.158561 2.615636 3.063795 47 H 4.433355 8.529829 6.745894 3.862466 2.517341 48 H 3.079644 7.765014 5.621517 3.717310 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307885 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185474 8.732028 9.991630 7.243293 5.377509 42 H 11.087158 12.184150 13.834846 11.494651 9.442902 43 H 9.714909 11.114566 13.068599 11.478562 9.188266 44 H 5.966018 7.011586 8.965282 8.253394 6.074679 45 H 4.771270 5.428270 7.243936 6.627368 4.575185 46 H 5.814011 6.860877 8.424756 6.308684 3.967769 47 H 5.432702 7.011861 8.900493 7.515372 5.117018 48 H 6.732084 8.111646 9.907445 8.018071 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956912 4.509793 0.000000 45 H 4.539665 7.164239 6.067652 1.773169 0.000000 46 H 3.523847 6.455174 6.092779 4.758805 4.400524 47 H 4.916986 6.925738 6.014435 4.911437 4.844904 48 H 3.563083 5.188443 4.586213 4.420224 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676709765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132646705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1359 731. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000183 -0.000003045 -0.000001904 2 9 -0.000000243 -0.000001754 -0.000000604 3 9 0.000002100 0.000002620 0.000001299 4 8 0.000000759 0.000000384 0.000000937 5 7 -0.000002209 0.000000815 0.000001170 6 7 -0.000002249 0.000001307 0.000001071 7 7 -0.000002835 0.000002387 0.000002318 8 7 0.000000545 -0.000000965 -0.000000730 9 7 0.000000156 0.000001954 0.000001232 10 6 -0.000002649 0.000002402 0.000001783 11 6 -0.000002090 0.000000768 0.000000714 12 6 -0.000001578 -0.000000286 -0.000000028 13 6 0.000000154 -0.000000228 -0.000000207 14 6 0.000000800 -0.000001183 -0.000001005 15 6 0.000002325 -0.000001202 -0.000001248 16 6 0.000000394 -0.000001398 -0.000000995 17 6 -0.000000368 -0.000002576 -0.000001501 18 6 -0.000000029 -0.000001297 -0.000000926 19 6 0.000000011 0.000001440 0.000000860 20 6 0.000000022 -0.000000709 -0.000000470 21 6 -0.000000669 -0.000001085 -0.000000415 22 6 -0.000000779 -0.000000340 -0.000000110 23 6 0.000000173 0.000000660 0.000000352 24 6 0.000000832 0.000001091 0.000000568 25 6 0.000000808 0.000000399 0.000000126 26 6 0.000000134 0.000000372 -0.000000151 27 6 0.000001242 0.000001307 0.000000496 28 6 0.000001591 0.000001562 0.000000686 29 6 0.000001068 0.000000898 0.000000330 30 6 0.000000442 -0.000000218 -0.000000226 31 6 0.000000104 -0.000000614 -0.000000217 32 1 -0.000003052 0.000003053 0.000002503 33 1 -0.000002333 0.000000687 0.000000809 34 1 0.000000592 0.000000493 0.000000183 35 1 0.000000327 -0.000001863 -0.000001396 36 1 -0.000000736 -0.000003147 -0.000001907 37 1 -0.000001292 -0.000001904 -0.000000963 38 1 -0.000001248 -0.000000686 -0.000000218 39 1 0.000001372 0.000001937 0.000000961 40 1 0.000001346 0.000000701 0.000000198 41 1 0.000001416 0.000001898 0.000000841 42 1 0.000001377 0.000001156 0.000000446 43 1 0.000000171 -0.000000814 -0.000000546 44 1 -0.000001977 -0.000000958 -0.000000447 45 1 -0.000001764 -0.000000746 -0.000000134 46 1 0.000002695 -0.000000425 -0.000000757 47 1 0.000002732 -0.000001890 -0.000001698 48 1 0.000002595 -0.000000959 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001205 RMS 0.000000150 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.27D-12 DEPred=-2.83D-11 R= 8.03D-02 Trust test= 8.03D-02 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.61673933D-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= 2.44355845D-03 Quartic linear search produced a step of -0.46975. Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 -0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 -0.00000 -0.00000 0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 -0.00000 0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 -0.00000 0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.04405 -0.00000 -0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 -0.00000 0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 -0.00000 0.00000 -0.00000 2.95338 R22 2.87278 0.00000 -0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 -0.00000 0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 -0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 0.00000 2.65139 R38 2.05056 -0.00000 -0.00000 0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 -0.00000 0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.62011 0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 -0.00000 0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 -0.00000 0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 0.00000 2.25109 A6 1.78641 0.00000 0.00000 -0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 0.00000 1.78448 A8 1.96126 -0.00000 -0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 -0.00000 0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 -0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 0.00000 2.15102 A12 1.92757 0.00000 -0.00000 0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 0.00000 2.21177 A15 1.94258 0.00000 -0.00000 0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 0.00000 1.90269 A17 1.86639 0.00000 -0.00000 0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 0.00000 1.93474 A19 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 -0.00000 0.00000 0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 -0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 -0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 0.00000 1.93973 A28 1.91418 -0.00000 -0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 -0.00000 0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 -0.00000 0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 -0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 -0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 -0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 -0.00000 0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 0.00000 2.14536 A42 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 -0.00000 0.00000 -0.00000 2.10816 A44 2.24822 0.00000 0.00000 -0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 -0.00000 0.00000 -0.00000 2.20895 A48 2.11562 0.00000 -0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 0.00000 2.08943 A50 2.07813 0.00000 -0.00000 0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 0.00000 0.00000 -0.00000 0.00000 2.09791 A53 2.07814 -0.00000 -0.00000 0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 -0.00000 0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 -0.00000 0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 0.00000 2.08253 A65 2.09345 -0.00000 -0.00000 0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 -0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 -0.00000 0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 -0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 A74 2.13572 -0.00000 -0.00000 0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 0.00000 2.06328 A76 2.10041 0.00000 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-0.01004 -0.00000 -0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 -0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 -0.00000 0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 -0.00001 0.00000 -0.00001 -1.55460 D15 2.58914 0.00000 -0.00001 0.00000 -0.00001 2.58914 D16 0.54024 -0.00000 -0.00001 0.00000 -0.00001 0.54024 D17 1.47954 -0.00000 -0.00001 0.00000 -0.00001 1.47954 D18 -0.65991 -0.00000 -0.00001 0.00000 -0.00001 -0.65991 D19 -2.70881 -0.00000 -0.00001 0.00000 -0.00001 -2.70881 D20 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13479 -0.00000 -0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 0.00000 -0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00494 D101 -3.10351 0.00000 -0.00000 0.00000 -0.00000 -3.10351 D102 0.03240 0.00000 -0.00000 0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 -0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 -0.00000 0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.053425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706262 2 9 0 -2.014385 10.796719 2.824220 3 9 0 2.463634 9.476470 0.054191 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083067 11.159943 5.095571 6 7 0 2.108607 10.875455 5.924745 7 7 0 2.701059 12.489802 4.454097 8 7 0 -0.529424 7.361501 6.476581 9 7 0 3.815002 4.264353 11.912643 10 6 0 3.051118 11.699780 5.501920 11 6 0 1.454274 12.114825 4.224515 12 6 0 -0.144478 10.404088 5.144576 13 6 0 -0.084109 9.167654 4.204792 14 6 0 -1.387659 8.321990 4.372564 15 6 0 -1.376610 7.099727 3.447347 16 6 0 -1.519675 7.874210 5.800051 17 6 0 -2.201419 7.296699 8.061923 18 6 0 -0.888164 7.035729 7.764611 19 6 0 3.016110 4.736563 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089855 6.417346 10.052413 22 6 0 0.857275 5.852916 10.892012 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251885 5.351128 8.964620 25 6 0 1.295177 5.914866 8.134209 26 6 0 0.062802 9.644540 2.768814 27 6 0 1.203588 9.323562 2.033321 28 6 0 1.350483 9.800571 0.738708 29 6 0 0.394065 10.599760 0.128400 30 6 0 -0.749452 10.926330 0.851614 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024327 11.735884 5.972623 33 1 0 0.793116 12.501565 3.462192 34 1 0 0.850102 7.942042 5.352280 35 1 0 -2.242516 8.956703 4.125367 36 1 0 -2.739550 7.104382 8.979591 37 1 0 -0.985688 6.851897 10.484633 38 1 0 0.697490 5.832479 11.965095 39 1 0 3.163869 4.934761 8.549110 40 1 0 1.454601 5.937125 7.061525 41 1 0 1.972568 8.706200 2.480960 42 1 0 0.543260 10.955755 -0.885250 43 1 0 -1.529949 11.547877 0.425555 44 1 0 -0.974895 11.057109 4.874057 45 1 0 -0.276499 10.078920 6.177712 46 1 0 -0.498334 6.482903 3.651045 47 1 0 -2.273695 6.494704 3.601349 48 1 0 -1.346462 7.412723 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241503 4.796020 0.000000 5 N 5.414210 3.858131 5.491408 2.827825 0.000000 6 N 5.917876 5.159313 6.045379 3.047657 1.349146 7 N 7.604109 5.268628 5.338137 4.416494 2.190414 8 N 2.553794 5.229299 7.394497 2.727037 4.351491 9 N 9.344855 12.619547 13.023641 8.918791 10.073981 10 C 7.198375 5.800424 5.913205 3.990471 2.080810 11 C 6.559023 3.966084 5.036996 3.753278 1.344743 12 C 4.052472 3.005789 5.794372 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900307 2.441653 3.831605 15 C 3.744804 3.802998 5.648884 2.946807 5.025138 16 C 1.735294 4.200162 7.172788 2.922469 4.250482 17 C 1.714943 6.302273 9.520393 4.940308 5.874670 18 C 2.541743 6.310379 8.754562 4.026056 5.293267 19 C 8.184123 11.505261 12.134597 7.885956 9.077229 20 C 3.979970 7.583785 9.424359 4.683585 5.987958 21 C 4.700469 8.667727 10.763038 5.996169 6.959760 22 C 6.075080 9.888219 11.539883 6.874584 7.862204 23 C 6.759611 10.151810 11.112334 6.676527 7.915706 24 C 6.290314 9.249866 9.821356 5.529440 7.076582 25 C 4.973015 7.936099 8.907133 4.400261 6.065406 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572702 28 C 7.602491 4.082157 1.346369 4.033695 4.571833 29 C 7.848439 3.620342 2.355929 4.946534 5.045921 30 C 6.926561 2.346919 3.614125 4.796943 4.628593 31 C 5.593915 1.355657 4.073110 3.684525 3.622358 32 H 7.993140 6.874629 6.524458 4.708023 3.122810 33 H 6.729292 3.345978 4.853483 4.245966 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236520 35 H 2.858949 2.265102 6.244396 3.361204 4.105492 36 H 2.451056 7.214416 10.600127 6.001664 6.793054 37 H 4.426903 8.677659 11.295147 6.499876 7.202847 38 H 6.776671 10.749583 12.580444 7.893371 8.701776 39 H 7.115666 9.692843 9.658213 5.725032 7.416842 40 H 4.911202 7.321494 7.915039 3.567322 5.592928 41 H 6.561677 4.514852 2.593004 2.248525 3.694355 42 H 8.887259 4.508549 2.599745 5.991394 6.008603 43 H 7.368474 2.559788 4.514127 5.766984 5.365388 44 H 4.108782 2.313044 6.128051 3.364909 2.072402 45 H 3.472710 3.844658 6.735636 2.717751 2.046475 46 H 4.221847 4.646618 5.538236 2.604044 5.144141 47 H 3.518546 4.379327 6.626881 3.933248 5.938435 48 H 4.646060 3.475217 4.927554 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389517 0.000000 9 N 9.081485 11.159246 7.616898 0.000000 10 C 1.321597 1.358164 5.708845 9.847155 0.000000 11 C 2.203400 1.322040 5.621472 11.238784 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466748 13 C 3.268459 4.342347 2.936243 9.932592 4.233657 14 C 4.599274 5.839085 2.466981 10.019225 5.691015 15 C 5.704417 6.833289 3.156345 10.327314 6.707201 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995945 8.001189 2.305011 7.760186 7.316412 18 C 5.206654 7.320447 1.376170 6.856125 6.510844 19 C 8.151997 10.289266 6.471223 1.163349 9.004570 20 C 5.574099 7.803866 2.454857 5.389471 6.796528 21 C 6.461085 8.718089 3.724409 4.831536 7.647013 22 C 7.173944 9.428390 4.867730 3.509040 8.249355 23 C 7.105586 9.309170 5.075066 2.592284 8.079770 24 C 6.307104 8.456195 4.238822 3.509309 7.275606 25 C 5.490979 7.664823 2.858261 4.832212 6.593748 26 C 3.957319 4.230378 4.394375 11.253222 4.541356 27 C 4.286096 4.257658 5.157090 11.402460 4.592490 28 C 5.350244 4.781227 6.512012 12.711428 5.402532 29 C 6.050891 5.254154 7.185998 13.809728 6.094645 30 C 5.823036 5.227652 6.663083 13.695347 6.055403 31 C 4.846142 4.735503 5.331357 12.482890 5.329154 32 H 2.100622 2.150663 6.334497 9.547326 1.081666 33 H 3.230931 2.150410 6.103762 12.181690 3.146732 34 H 3.242910 4.991482 1.871943 8.084206 4.357461 35 H 5.084451 6.085211 3.317764 10.924895 6.118982 36 H 6.859862 8.892866 3.349004 7.722093 8.169682 37 H 6.823216 9.041319 4.066000 5.637483 8.038981 38 H 7.994291 10.234712 5.828123 3.490079 9.040875 39 H 6.579720 8.605926 4.881071 3.490956 7.420482 40 H 5.109511 7.161698 2.511446 5.648274 6.179760 41 H 4.072325 4.328927 4.902364 10.586841 4.387595 42 H 6.988047 5.959700 8.262316 14.807607 6.902092 43 H 6.628147 5.917584 7.425746 14.614082 6.839498 44 H 3.262656 3.967570 4.052659 10.891572 4.125047 45 H 2.527289 4.201077 2.745480 9.134495 3.762568 46 H 5.591098 6.853017 2.959148 9.580231 6.575725 47 H 6.617683 7.836872 3.472864 10.541551 7.684961 48 H 6.028989 6.810040 4.157531 11.270974 6.880169 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324579 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619405 4.331685 4.226574 3.661960 4.345279 19 C 10.280583 8.883288 8.850661 8.888980 9.228018 20 C 7.320901 5.299320 5.225561 4.916104 5.463685 21 C 8.295179 6.323287 6.462113 6.129653 6.763747 22 C 9.166430 7.399304 7.522806 7.323882 7.871964 23 C 9.169157 7.597753 7.555084 7.514610 7.902886 24 C 8.297733 6.772569 6.532894 6.569572 6.831096 25 C 7.331475 5.582439 5.284258 5.209782 5.523497 26 C 3.187094 2.502823 1.520208 2.534755 3.001397 27 C 3.557432 3.558754 2.529379 3.631771 3.688134 28 C 4.185379 4.691569 3.804257 4.784196 4.697693 29 C 4.494177 5.048796 4.347016 5.135729 5.138184 30 C 4.200641 4.366721 3.844401 4.425718 4.666267 31 C 3.551997 3.092125 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157546 6.595790 7.552556 33 H 1.080664 2.847614 3.526462 4.801395 5.821322 34 H 4.364516 2.663457 1.921355 2.472201 3.049018 35 H 4.863109 2.745082 2.170146 1.093045 2.158209 36 H 8.081055 5.685929 5.840134 4.953269 5.697662 37 H 8.534689 6.468532 6.753665 6.299218 7.052492 38 H 9.997859 8.253969 8.482724 8.257847 8.857756 39 H 8.554423 7.242205 6.880395 7.045087 7.164566 40 H 6.797986 5.117177 4.578742 4.582197 4.735999 41 H 3.863591 3.802572 2.722950 3.875166 3.838184 42 H 5.318185 6.093942 5.431337 6.189489 6.109521 43 H 4.864063 5.049450 4.694523 5.099556 5.379663 44 H 2.727916 1.090509 2.193503 2.811182 4.225844 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988330 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481917 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868782 7.214311 6.515927 10.419085 7.308475 28 C 6.129100 8.515566 7.875228 11.751144 8.693060 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864785 8.201889 7.933823 12.641658 9.044854 31 C 4.514004 6.830158 6.574579 11.406432 7.713091 32 H 6.758570 7.926630 7.031021 8.800488 7.105354 33 H 5.676883 7.564085 7.156317 11.192964 8.008635 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746885 2.727971 4.584405 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681381 4.593319 2.152995 41 H 4.889206 7.110275 6.236284 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510079 8.765700 8.639046 13.542101 9.826071 44 H 3.359330 5.080112 4.953214 9.799769 6.063429 45 H 2.559075 3.872508 3.486172 8.044687 4.415596 46 H 2.756284 4.797772 4.168815 8.517944 5.050222 47 H 2.702938 4.532675 4.420991 9.432991 5.596839 48 H 3.435156 5.726845 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999663 8.949209 7.849425 6.649562 27 C 8.626988 9.520595 9.268619 8.057423 6.989166 28 C 10.013286 10.904899 10.627497 9.395515 8.354353 29 C 10.780205 11.772954 11.622261 10.444062 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911891 10.034650 10.110764 9.076602 7.823988 32 H 7.864988 8.296983 8.020528 7.270399 6.782697 33 H 9.012678 9.970500 10.030230 9.139665 8.091008 34 H 5.029857 5.920568 5.767982 4.661205 3.470830 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567897 7.305640 6.341107 42 H 11.858772 12.839060 12.658864 11.460854 10.359855 43 H 11.003300 12.152289 12.248397 11.207925 9.956681 44 H 7.008999 8.164328 8.484998 7.726774 6.498037 45 H 5.334348 6.431888 6.740050 6.042483 4.861831 46 H 6.414723 7.393657 7.255676 6.089228 4.861904 47 H 6.811121 7.960442 8.092356 7.110086 5.798266 48 H 7.818085 8.910453 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507431 5.412391 6.187791 6.973129 7.047629 33 H 3.029311 3.508541 3.876002 3.858792 3.417015 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271817 8.289980 9.586968 10.019022 9.199553 37 H 8.272367 9.073409 10.446791 11.099630 10.461925 38 H 9.975280 10.539637 11.924929 12.764263 12.310582 39 H 8.075298 8.096899 9.379065 10.520094 10.510205 40 H 5.840325 6.067438 7.410471 8.422181 8.265169 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960290 4.030877 45 H 3.453172 4.465110 5.683953 6.108610 5.413789 46 H 3.330038 3.685500 4.786100 5.491258 5.257748 47 H 4.009214 4.748963 5.679625 6.002484 5.433569 48 H 2.665094 3.207623 3.966951 4.283553 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363922 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985356 4.936085 0.000000 35 H 2.822180 7.099967 4.713906 3.478381 0.000000 36 H 7.829334 8.731707 8.488286 5.171523 5.219350 37 H 9.082470 8.325372 9.186816 5.558740 6.815430 38 H 10.966873 9.045870 10.806721 6.942828 8.936763 39 H 9.374320 7.323520 9.420919 4.961549 8.060676 40 H 7.073794 6.435434 7.515626 2.703078 5.604244 41 H 3.371247 5.057708 4.093741 3.176216 4.531420 42 H 3.392062 7.730256 4.620845 6.934220 6.071495 43 H 2.137771 7.852089 3.940471 6.552809 4.572805 44 H 2.797306 5.163313 2.684339 3.641834 2.564977 45 H 4.096396 4.613534 3.793064 2.552806 3.055604 46 H 4.260119 7.310130 6.158555 2.615639 3.063795 47 H 4.433352 8.529830 6.745893 3.862468 2.517341 48 H 3.079645 7.765022 5.621513 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732039 9.991642 7.243300 5.377513 42 H 11.087155 12.184153 13.834852 11.494655 9.442904 43 H 9.714901 11.114563 13.068598 11.478561 9.188263 44 H 5.966026 7.011598 8.965292 8.253394 6.074677 45 H 4.771270 5.428278 7.243944 6.627369 4.575183 46 H 5.814008 6.860875 8.424754 6.308685 3.967771 47 H 5.432699 7.011858 8.900491 7.515375 5.117021 48 H 6.732082 8.111646 9.907444 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956902 4.509779 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523848 6.455176 6.092780 4.758806 4.400523 47 H 4.916985 6.925733 6.014431 4.911437 4.844900 48 H 3.563079 5.188440 4.586213 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677451850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133388821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000008 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000003014 -0.000001892 2 9 -0.000000562 -0.000001565 -0.000000933 3 9 0.000002083 0.000002641 0.000001319 4 8 0.000000629 0.000000772 0.000000335 5 7 -0.000002000 0.000000670 0.000000761 6 7 -0.000002277 0.000001445 0.000001369 7 7 -0.000002868 0.000002134 0.000001885 8 7 0.000000454 -0.000000893 -0.000000626 9 7 0.000000119 0.000001973 0.000001224 10 6 -0.000002685 0.000002299 0.000001922 11 6 -0.000002379 0.000001200 0.000001157 12 6 -0.000001439 -0.000000357 0.000000039 13 6 0.000000109 -0.000000166 -0.000000122 14 6 0.000000763 -0.000001305 -0.000000954 15 6 0.000002296 -0.000001164 -0.000001151 16 6 0.000000352 -0.000001622 -0.000001108 17 6 -0.000000343 -0.000002555 -0.000001544 18 6 0.000000009 -0.000001393 -0.000000894 19 6 0.000000164 0.000001358 0.000000929 20 6 0.000000028 -0.000000678 -0.000000448 21 6 -0.000000692 -0.000001067 -0.000000554 22 6 -0.000000730 -0.000000352 -0.000000110 23 6 0.000000068 0.000000705 0.000000401 24 6 0.000000800 0.000001091 0.000000505 25 6 0.000000749 0.000000423 0.000000124 26 6 0.000000532 0.000000161 0.000000046 27 6 0.000001151 0.000001259 0.000000610 28 6 0.000001500 0.000001585 0.000000702 29 6 0.000001115 0.000000856 0.000000377 30 6 0.000000446 -0.000000214 -0.000000230 31 6 0.000000217 -0.000000536 -0.000000404 32 1 -0.000002995 0.000003044 0.000002491 33 1 -0.000002292 0.000000687 0.000000870 34 1 0.000000539 0.000000470 0.000000173 35 1 0.000000359 -0.000001994 -0.000001315 36 1 -0.000000703 -0.000003140 -0.000001884 37 1 -0.000001293 -0.000001887 -0.000000968 38 1 -0.000001227 -0.000000686 -0.000000206 39 1 0.000001384 0.000001921 0.000000981 40 1 0.000001331 0.000000698 0.000000216 41 1 0.000001461 0.000001839 0.000000921 42 1 0.000001367 0.000001145 0.000000487 43 1 0.000000158 -0.000000814 -0.000000548 44 1 -0.000001802 -0.000001015 -0.000000305 45 1 -0.000001709 -0.000000644 -0.000000090 46 1 0.000002706 -0.000000429 -0.000000761 47 1 0.000002725 -0.000001927 -0.000001719 48 1 0.000002595 -0.000000958 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001345 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 0.000000018 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= 3.46D-11 DEPred=-2.05D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.22019878D-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= 2.44355837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 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0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.144155D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706262 2 9 0 -2.014386 10.796719 2.824219 3 9 0 2.463636 9.476472 0.054193 4 8 0 1.049206 8.394198 4.507267 5 7 0 1.083066 11.159943 5.095571 6 7 0 2.108608 10.875454 5.924743 7 7 0 2.701057 12.489803 4.454096 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815002 4.264353 11.912643 10 6 0 3.051118 11.699780 5.501918 11 6 0 1.454271 12.114827 4.224516 12 6 0 -0.144478 10.404087 5.144577 13 6 0 -0.084109 9.167654 4.204792 14 6 0 -1.387659 8.321990 4.372564 15 6 0 -1.376610 7.099726 3.447346 16 6 0 -1.519676 7.874209 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736563 11.211094 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089854 6.417348 10.052413 22 6 0 0.857276 5.852918 10.892012 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251884 5.351126 8.964620 25 6 0 1.295176 5.914863 8.134209 26 6 0 0.062802 9.644540 2.768815 27 6 0 1.203588 9.323563 2.033322 28 6 0 1.350484 9.800572 0.738709 29 6 0 0.394067 10.599761 0.128400 30 6 0 -0.749451 10.926331 0.851614 31 6 0 -0.894096 10.448236 2.145016 32 1 0 4.024328 11.735883 5.972619 33 1 0 0.793111 12.501567 3.462195 34 1 0 0.850101 7.942041 5.352280 35 1 0 -2.242517 8.956702 4.125367 36 1 0 -2.739550 7.104383 8.979591 37 1 0 -0.985686 6.851901 10.484634 38 1 0 0.697492 5.832483 11.965096 39 1 0 3.163867 4.934757 8.549109 40 1 0 1.454599 5.937121 7.061525 41 1 0 1.972568 8.706201 2.480962 42 1 0 0.543262 10.955756 -0.885249 43 1 0 -1.529947 11.547877 0.425554 44 1 0 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6.302274 9.520393 4.940308 5.874669 18 C 2.541743 6.310380 8.754561 4.026057 5.293266 19 C 8.184123 11.505262 12.134596 7.885957 9.077230 20 C 3.979970 7.583786 9.424358 4.683585 5.987957 21 C 4.700469 8.667727 10.763036 5.996168 6.959758 22 C 6.075080 9.888220 11.539881 6.874584 7.862202 23 C 6.759610 10.151811 11.112333 6.676527 7.915706 24 C 6.290314 9.249868 9.821355 5.529441 7.076583 25 C 4.973015 7.936101 8.907132 4.400262 6.065408 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647255 3.572700 28 C 7.602491 4.082157 1.346369 4.033694 4.571832 29 C 7.848439 3.620342 2.355929 4.946533 5.045920 30 C 6.926562 2.346919 3.614125 4.796943 4.628592 31 C 5.593915 1.355657 4.073110 3.684525 3.622357 32 H 7.993141 6.874628 6.524451 4.708022 3.122810 33 H 6.729290 3.345977 4.853487 4.245968 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236520 35 H 2.858949 2.265103 6.244397 3.361204 4.105493 36 H 2.451056 7.214417 10.600126 6.001664 6.793053 37 H 4.426902 8.677659 11.295144 6.499875 7.202844 38 H 6.776671 10.749583 12.580442 7.893370 8.701773 39 H 7.115665 9.692846 9.658214 5.725034 7.416845 40 H 4.911201 7.321496 7.915040 3.567325 5.592931 41 H 6.561677 4.514852 2.593004 2.248524 3.694353 42 H 8.887260 4.508548 2.599744 5.991393 6.008602 43 H 7.368475 2.559787 4.514127 5.766984 5.365388 44 H 4.108780 2.313047 6.128051 3.364909 2.072402 45 H 3.472709 3.844660 6.735635 2.717750 2.046475 46 H 4.221848 4.646619 5.538236 2.604044 5.144141 47 H 3.518547 4.379328 6.626881 3.933248 5.938435 48 H 4.646060 3.475217 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428500 6.389518 0.000000 9 N 9.081486 11.159248 7.616898 0.000000 10 C 1.321597 1.358164 5.708846 9.847156 0.000000 11 C 2.203400 1.322040 5.621473 11.238785 2.086609 12 C 2.430482 3.595003 3.343614 9.958942 3.466748 13 C 3.268459 4.342347 2.936243 9.932593 4.233657 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704416 6.833289 3.156345 10.327314 6.707200 16 C 4.710357 6.397647 1.304286 8.879957 5.967916 17 C 5.995945 8.001188 2.305011 7.760186 7.316412 18 C 5.206655 7.320447 1.376170 6.856125 6.510845 19 C 8.151997 10.289267 6.471223 1.163349 9.004572 20 C 5.574100 7.803866 2.454857 5.389471 6.796530 21 C 6.461084 8.718087 3.724409 4.831536 7.647012 22 C 7.173943 9.428390 4.867730 3.509041 8.249355 23 C 7.105587 9.309172 5.075066 2.592284 8.079772 24 C 6.307106 8.456199 4.238823 3.509310 7.275609 25 C 5.490981 7.664827 2.858261 4.832212 6.593751 26 C 3.957317 4.230377 4.394375 11.253222 4.541354 27 C 4.286092 4.257656 5.157090 11.402459 4.592486 28 C 5.350240 4.781225 6.512012 12.711427 5.402527 29 C 6.050888 5.254151 7.185998 13.809727 6.094641 30 C 5.823034 5.227650 6.663083 13.695347 6.055400 31 C 4.846141 4.735501 5.331358 12.482890 5.329152 32 H 2.100622 2.150663 6.334498 9.547328 1.081666 33 H 3.230931 2.150410 6.103762 12.181691 3.146732 34 H 3.242910 4.991484 1.871943 8.084206 4.357461 35 H 5.084452 6.085211 3.317764 10.924895 6.118982 36 H 6.859862 8.892865 3.349004 7.722093 8.169683 37 H 6.823213 9.041316 4.066000 5.637483 8.038979 38 H 7.994290 10.234710 5.828122 3.490079 9.040874 39 H 6.579723 8.605931 4.881071 3.490957 7.420487 40 H 5.109515 7.161703 2.511447 5.648274 6.179765 41 H 4.072321 4.328926 4.902363 10.586840 4.387591 42 H 6.988043 5.959697 8.262316 14.807606 6.902088 43 H 6.628145 5.917581 7.425747 14.614083 6.839496 44 H 3.262656 3.967570 4.052658 10.891570 4.125047 45 H 2.527290 4.201078 2.745479 9.134493 3.762568 46 H 5.591097 6.853017 2.959148 9.580232 6.575724 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028988 6.810040 4.157531 11.270975 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732628 4.781311 3.914690 4.691847 18 C 6.619405 4.331684 4.226574 3.661960 4.345279 19 C 10.280584 8.883287 8.850661 8.888980 9.228018 20 C 7.320901 5.299319 5.225561 4.916104 5.463686 21 C 8.295178 6.323285 6.462112 6.129653 6.763748 22 C 9.166428 7.399301 7.522805 7.323882 7.871964 23 C 9.169157 7.597752 7.555084 7.514610 7.902886 24 C 8.297736 6.772569 6.532895 6.569572 6.831096 25 C 7.331477 5.582440 5.284259 5.209782 5.523497 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558753 2.529378 3.631772 3.688135 28 C 4.185379 4.691569 3.804257 4.784196 4.697694 29 C 4.494177 5.048797 4.347016 5.135729 5.138185 30 C 4.200641 4.366722 3.844402 4.425719 4.666268 31 C 3.551996 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801396 5.821323 34 H 4.364517 2.663456 1.921355 2.472200 3.049018 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081053 5.685928 5.840133 4.953269 5.697662 37 H 8.534685 6.468529 6.753663 6.299217 7.052492 38 H 9.997856 8.253966 8.482722 8.257847 8.857757 39 H 8.554427 7.242206 6.880397 7.045088 7.164566 40 H 6.797990 5.117179 4.578744 4.582198 4.735998 41 H 3.863592 3.802572 2.722949 3.875165 3.838184 42 H 5.318185 6.093942 5.431337 6.189490 6.109522 43 H 4.864063 5.049451 4.694523 5.099557 5.379664 44 H 2.727916 1.090509 2.193503 2.811182 4.225844 45 H 3.309904 1.091116 2.181705 2.753188 4.188166 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202076 6.705110 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201889 7.933824 12.641658 9.044854 31 C 4.514005 6.830158 6.574579 11.406432 7.713091 32 H 6.758571 7.926631 7.031022 8.800490 7.105356 33 H 5.676882 7.564084 7.156317 11.192965 8.008635 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746885 2.727971 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681381 4.593320 2.152995 41 H 4.889205 7.110274 6.236283 9.646877 6.839745 42 H 7.644925 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826071 44 H 3.359329 5.080110 4.953212 9.799767 6.063427 45 H 2.559075 3.872507 3.486171 8.044686 4.415594 46 H 2.756284 4.797772 4.168815 8.517944 5.050222 47 H 2.702938 4.532676 4.420992 9.432992 5.596840 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949209 7.849426 6.649563 27 C 8.626987 9.520593 9.268619 8.057424 6.989166 28 C 10.013284 10.904897 10.627496 9.395515 8.354353 29 C 10.780203 11.772953 11.622260 10.444062 9.319508 30 C 10.267458 11.363568 11.376868 10.291345 9.073670 31 C 8.911890 10.034649 10.110765 9.076603 7.823989 32 H 7.864988 8.296983 8.020530 7.270403 6.782700 33 H 9.012676 9.970498 10.030231 9.139667 8.091011 34 H 5.029857 5.920568 5.767982 4.661206 3.470832 35 H 6.797952 8.064097 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174308 8.951585 8.567896 7.305640 6.341107 42 H 11.858771 12.839059 12.658864 11.460855 10.359855 43 H 11.003300 12.152289 12.248397 11.207926 9.956682 44 H 7.008996 8.164325 8.484996 7.726774 6.498037 45 H 5.334345 6.431885 6.740048 6.042482 4.861830 46 H 6.414723 7.393658 7.255677 6.089228 4.861904 47 H 6.811122 7.960443 8.092356 7.110086 5.798266 48 H 7.818085 8.910453 8.888919 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507429 5.412386 6.187785 6.973124 7.047626 33 H 3.029313 3.508544 3.876005 3.858794 3.417016 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272365 9.073407 10.446789 11.099628 10.461924 38 H 9.975279 10.539635 11.924927 12.764261 12.310581 39 H 8.075300 8.096900 9.379065 10.520095 10.510207 40 H 5.840327 6.067440 7.410472 8.422183 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030879 45 H 3.453172 4.465109 5.683952 6.108610 5.413790 46 H 3.330038 3.685501 4.786101 5.491259 5.257749 47 H 4.009214 4.748963 5.679626 6.002484 5.433570 48 H 2.665094 3.207623 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985356 4.936086 0.000000 35 H 2.822181 7.099967 4.713906 3.478381 0.000000 36 H 7.829334 8.731708 8.488283 5.171524 5.219350 37 H 9.082469 8.325371 9.186811 5.558739 6.815429 38 H 10.966872 9.045869 10.806718 6.942828 8.936763 39 H 9.374322 7.323525 9.420923 4.961551 8.060677 40 H 7.073796 6.435439 7.515631 2.703080 5.604244 41 H 3.371247 5.057703 4.093744 3.176215 4.531420 42 H 3.392062 7.730251 4.620848 6.934219 6.071496 43 H 2.137771 7.852085 3.940471 6.552809 4.572807 44 H 2.797307 5.163313 2.684338 3.641834 2.564978 45 H 4.096397 4.613535 3.793063 2.552805 3.055605 46 H 4.260119 7.310129 6.158557 2.615639 3.063795 47 H 4.433353 8.529830 6.745894 3.862467 2.517341 48 H 3.079646 7.765020 5.621515 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732037 9.991640 7.243300 5.377514 42 H 11.087155 12.184151 13.834850 11.494656 9.442905 43 H 9.714902 11.114562 13.068597 11.478562 9.188265 44 H 5.966024 7.011593 8.965288 8.253395 6.074679 45 H 4.771269 5.428274 7.243940 6.627370 4.575184 46 H 5.814009 6.860876 8.424755 6.308685 3.967770 47 H 5.432700 7.011860 8.900492 7.515374 5.117020 48 H 6.732083 8.111646 9.907445 8.018071 5.634627 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956904 4.509781 0.000000 45 H 4.539672 7.164237 6.067644 1.773169 0.000000 46 H 3.523849 6.455176 6.092781 4.758806 4.400523 47 H 4.916985 6.925734 6.014432 4.911437 4.844900 48 H 3.563079 5.188441 4.586214 4.420223 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677540174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133477144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000003 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 1 cycles NFock= 1 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 -0.000000219 -0.000003030 -0.000001885 2 9 -0.000000405 -0.000001613 -0.000000902 3 9 0.000002115 0.000002618 0.000001269 4 8 0.000000648 0.000000699 0.000000439 5 7 -0.000002061 0.000000636 0.000000888 6 7 -0.000002345 0.000001522 0.000001341 7 7 -0.000002715 0.000002144 0.000001966 8 7 0.000000466 -0.000000876 -0.000000636 9 7 0.000000119 0.000001973 0.000001217 10 6 -0.000002746 0.000002383 0.000001937 11 6 -0.000002303 0.000001010 0.000001030 12 6 -0.000001431 -0.000000313 0.000000012 13 6 0.000000129 -0.000000174 -0.000000140 14 6 0.000000777 -0.000001278 -0.000000980 15 6 0.000002293 -0.000001159 -0.000001160 16 6 0.000000373 -0.000001601 -0.000001078 17 6 -0.000000369 -0.000002573 -0.000001554 18 6 0.000000011 -0.000001377 -0.000000891 19 6 0.000000140 0.000001374 0.000000916 20 6 0.000000025 -0.000000681 -0.000000447 21 6 -0.000000709 -0.000001107 -0.000000544 22 6 -0.000000740 -0.000000409 -0.000000123 23 6 0.000000076 0.000000701 0.000000391 24 6 0.000000828 0.000001136 0.000000542 25 6 0.000000776 0.000000457 0.000000130 26 6 0.000000505 0.000000204 -0.000000025 27 6 0.000001177 0.000001260 0.000000602 28 6 0.000001504 0.000001554 0.000000768 29 6 0.000001107 0.000000872 0.000000314 30 6 0.000000421 -0.000000208 -0.000000190 31 6 0.000000062 -0.000000529 -0.000000312 32 1 -0.000003032 0.000003063 0.000002503 33 1 -0.000002301 0.000000685 0.000000806 34 1 0.000000546 0.000000474 0.000000180 35 1 0.000000354 -0.000001962 -0.000001338 36 1 -0.000000710 -0.000003149 -0.000001889 37 1 -0.000001306 -0.000001918 -0.000000968 38 1 -0.000001242 -0.000000715 -0.000000212 39 1 0.000001393 0.000001953 0.000000984 40 1 0.000001347 0.000000728 0.000000212 41 1 0.000001447 0.000001856 0.000000897 42 1 0.000001366 0.000001146 0.000000464 43 1 0.000000158 -0.000000810 -0.000000549 44 1 -0.000001843 -0.000001019 -0.000000342 45 1 -0.000001719 -0.000000639 -0.000000095 46 1 0.000002711 -0.000000428 -0.000000758 47 1 0.000002727 -0.000001922 -0.000001714 48 1 0.000002595 -0.000000958 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000078 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 Trust test= 0.00D+00 RLast= 6.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.51229103D-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= 2.44355838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60059 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65167 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11241 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15103 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94257 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86638 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00975 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.186038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995458 7.984236 6.706255 2 9 0 -2.014392 10.796734 2.824219 3 9 0 2.463594 9.476438 0.054159 4 8 0 1.049200 8.394212 4.507261 5 7 0 1.083082 11.159928 5.095589 6 7 0 2.108572 10.875449 5.924827 7 7 0 2.701137 12.489726 4.454149 8 7 0 -0.529422 7.361521 6.476580 9 7 0 3.815023 4.264390 11.912639 10 6 0 3.051124 11.699736 5.502020 11 6 0 1.454356 12.114768 4.224516 12 6 0 -0.144483 10.404103 5.144565 13 6 0 -0.084117 9.167666 4.204784 14 6 0 -1.387665 8.322003 4.372562 15 6 0 -1.376624 7.099739 3.447344 16 6 0 -1.519677 7.874221 5.800049 17 6 0 -2.201422 7.296686 8.061915 18 6 0 -0.888162 7.035734 7.764607 19 6 0 3.016128 4.736594 11.211090 20 6 0 0.111781 6.450677 8.664169 21 6 0 -0.089872 6.417308 10.052404 22 6 0 0.857262 5.852885 10.892002 23 6 0 2.034566 5.316135 10.349392 24 6 0 2.251922 5.351201 8.964620 25 6 0 1.295210 5.914932 8.134210 26 6 0 0.062788 9.644544 2.768803 27 6 0 1.203566 9.323554 2.033302 28 6 0 1.350452 9.800552 0.738684 29 6 0 0.394034 10.599743 0.128379 30 6 0 -0.749474 10.926327 0.851601 31 6 0 -0.894110 10.448241 2.145008 32 1 0 4.024309 11.735836 5.972773 33 1 0 0.793246 12.501493 3.462143 34 1 0 0.850096 7.942062 5.352277 35 1 0 -2.242523 8.956717 4.125370 36 1 0 -2.739557 7.104359 8.979578 37 1 0 -0.985727 6.851815 10.484623 38 1 0 0.697458 5.832410 11.965082 39 1 0 3.163927 4.934877 8.549113 40 1 0 1.454652 5.937226 7.061529 41 1 0 1.972546 8.706190 2.480938 42 1 0 0.543222 10.955729 -0.885275 43 1 0 -1.529971 11.547875 0.425544 44 1 0 -0.974880 11.057141 4.874029 45 1 0 -0.276532 10.078937 6.177698 46 1 0 -0.498347 6.482914 3.651037 47 1 0 -2.273709 6.494717 3.601353 48 1 0 -1.346483 7.412735 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893142 0.000000 3 F 8.733745 5.428515 0.000000 4 O 4.622003 4.241502 4.796023 0.000000 5 N 5.414217 3.858157 5.491445 2.827801 0.000000 6 N 5.917842 5.159341 6.045496 3.047671 1.349146 7 N 7.604118 5.268691 5.338188 4.416441 2.190414 8 N 2.553794 5.229299 7.394492 2.727034 4.351459 9 N 9.344856 12.619547 13.023646 8.918791 10.073933 10 C 7.198352 5.800472 5.913327 3.990455 2.080810 11 C 6.559052 3.966138 5.036985 3.753216 1.344743 12 C 4.052492 3.005782 5.794382 2.422952 1.442423 13 C 4.016687 2.878504 4.879944 1.405037 2.474873 14 C 2.853981 2.985707 5.900299 2.441653 3.831602 15 C 3.744791 3.803000 5.648866 2.946813 5.025137 16 C 1.735293 4.200166 7.172782 2.922468 4.250469 17 C 1.714943 6.302283 9.520391 4.940311 5.874665 18 C 2.541743 6.310384 8.754560 4.026057 5.293244 19 C 8.184124 11.505261 12.134600 7.885956 9.077182 20 C 3.979970 7.583788 9.424359 4.683585 5.987924 21 C 4.700469 8.667745 10.763055 5.996186 6.959761 22 C 6.075079 9.888234 11.539900 6.874598 7.862194 23 C 6.759612 10.151811 11.112336 6.676526 7.915661 24 C 6.290317 9.249854 9.821339 5.529422 7.076503 25 C 4.973018 7.936086 8.907113 4.400240 6.065327 26 C 5.254809 2.375982 3.627867 2.357663 2.958263 27 C 6.423555 3.626439 2.351181 2.647259 3.572728 28 C 7.602490 4.082158 1.346369 4.033698 4.571872 29 C 7.848439 3.620342 2.355929 4.946536 5.045966 30 C 6.926565 2.346919 3.614125 4.796945 4.628635 31 C 5.593922 1.355657 4.073110 3.684526 3.622391 32 H 7.993098 6.874679 6.524623 4.708020 3.122810 33 H 6.729350 3.346039 4.853389 4.245885 2.133529 34 H 4.077171 4.769227 5.746976 0.978843 3.236485 35 H 2.858950 2.265106 6.244391 3.361204 4.105498 36 H 2.451054 7.214426 10.600125 6.001668 6.793053 37 H 4.426901 8.677691 11.295178 6.499906 7.202881 38 H 6.776669 10.749606 12.580472 7.893393 8.701786 39 H 7.115668 9.692820 9.658182 5.725001 7.416737 40 H 4.911207 7.321468 7.915000 3.567276 5.592817 41 H 6.561675 4.514852 2.593004 2.248529 3.694371 42 H 8.887258 4.508549 2.599744 5.991396 6.008651 43 H 7.368481 2.559789 4.514127 5.766986 5.365432 44 H 4.108836 2.313032 6.128040 3.364908 2.072404 45 H 3.472708 3.844634 6.735653 2.717761 2.046472 46 H 4.221835 4.646618 5.538214 2.604051 5.144133 47 H 3.518524 4.379330 6.626861 3.933252 5.938432 48 H 4.646048 3.475218 4.927535 3.337856 5.216134 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428446 6.389462 0.000000 9 N 9.081408 11.159120 7.616899 0.000000 10 C 1.321597 1.358164 5.708781 9.847027 0.000000 11 C 2.203400 1.322040 5.621435 11.238702 2.086609 12 C 2.430480 3.595004 3.343613 9.958945 3.466748 13 C 3.268479 4.342339 2.936242 9.932595 4.233667 14 C 4.599270 5.839082 2.466982 10.019229 5.691011 15 C 5.704428 6.833283 3.156351 10.327324 6.707207 16 C 4.710321 6.397625 1.304286 8.879958 5.967881 17 C 5.995893 8.001170 2.305011 7.760188 7.316361 18 C 5.206593 7.320398 1.376170 6.856126 6.510775 19 C 8.151918 10.289146 6.471225 1.163349 9.004446 20 C 5.574027 7.803791 2.454857 5.389472 6.796436 21 C 6.461041 8.718052 3.724414 4.831535 7.646953 22 C 7.173893 9.428334 4.867733 3.509040 8.249279 23 C 7.105507 9.309061 5.075067 2.592284 8.079652 24 C 6.306996 8.456044 4.238821 3.509310 7.275453 25 C 5.490870 7.664685 2.858257 4.832212 6.593604 26 C 3.957378 4.230406 4.394373 11.253224 4.541414 27 C 4.286185 4.257683 5.157087 11.402463 4.592572 28 C 5.350349 4.781286 6.512009 12.711431 5.402644 29 C 6.050989 5.254241 7.185994 13.809730 6.094763 30 C 5.823113 5.227742 6.663081 13.695349 6.055502 31 C 4.846199 4.735567 5.331357 12.482891 5.329225 32 H 2.100622 2.150663 6.334423 9.547162 1.081666 33 H 3.230931 2.150410 6.103736 12.181621 3.146733 34 H 3.242890 4.991416 1.871939 8.084208 4.357415 35 H 5.084448 6.085230 3.317764 10.924896 6.118988 36 H 6.859808 8.892853 3.349004 7.722097 8.169631 37 H 6.823199 9.041328 4.066008 5.637482 8.038957 38 H 7.994258 10.234681 5.828127 3.490078 9.040820 39 H 6.579592 8.605733 4.881067 3.490958 7.420297 40 H 5.109378 7.161523 2.511440 5.648274 6.179588 41 H 4.072414 4.328921 4.902359 10.586845 4.387663 42 H 6.988152 5.959799 8.262313 14.807610 6.902222 43 H 6.628217 5.917687 7.425746 14.614084 6.839598 44 H 3.262647 3.967581 4.052680 10.891587 4.125047 45 H 2.527270 4.201075 2.745476 9.134513 3.762555 46 H 5.591110 6.852990 2.959156 9.580244 6.575721 47 H 6.617683 7.836867 3.472869 10.541560 7.684959 48 H 6.029020 6.810050 4.157537 11.270985 6.880197 11 12 13 14 15 11 C 0.000000 12 C 2.515780 0.000000 13 C 3.324560 1.554223 0.000000 14 C 4.741737 2.544923 1.562861 0.000000 15 C 5.811107 3.913764 2.553549 1.532997 0.000000 16 C 5.413817 2.953154 2.505734 1.501883 2.481029 17 C 7.162699 4.732649 4.781318 3.914690 4.691837 18 C 6.619382 4.331695 4.226578 3.661961 4.345279 19 C 10.280506 8.883290 8.850664 8.888983 9.228026 20 C 7.320858 5.299326 5.225565 4.916105 5.463688 21 C 8.295177 6.323321 6.462133 6.129660 6.763746 22 C 9.166410 7.399332 7.522822 7.323888 7.871964 23 C 9.169088 7.597756 7.555086 7.514613 7.902894 24 C 8.297622 6.772547 6.532880 6.569571 6.831110 25 C 7.331371 5.582414 5.284242 5.209780 5.523511 26 C 3.187093 2.502825 1.520208 2.534753 3.001393 27 C 3.557413 3.558761 2.529379 3.631766 3.688123 28 C 4.185381 4.691577 3.804258 4.784190 4.697678 29 C 4.494209 5.048802 4.347016 5.135723 5.138170 30 C 4.200692 4.366723 3.844401 4.425715 4.666259 31 C 3.552035 3.092125 2.557077 3.118732 3.625103 32 H 3.131239 4.454017 5.157562 6.595786 7.552567 33 H 1.080664 2.847618 3.526427 4.801393 5.821298 34 H 4.364453 2.663452 1.921354 2.472200 3.049026 35 H 4.863130 2.745079 2.170144 1.093045 2.158209 36 H 8.081072 5.685951 5.840142 4.953268 5.697650 37 H 8.534730 6.468590 6.753699 6.299229 7.052486 38 H 9.997864 8.254011 8.482749 8.257855 8.857754 39 H 8.554274 7.242164 6.880369 7.045082 7.164584 40 H 6.797843 5.117125 4.578706 4.582191 4.736021 41 H 3.863546 3.802581 2.722951 3.875159 3.838172 42 H 5.318223 6.093948 5.431337 6.189483 6.109506 43 H 4.864129 5.049451 4.694523 5.099554 5.379657 44 H 2.727935 1.090509 2.193505 2.811199 4.225856 45 H 3.309909 1.091116 2.181704 2.753171 4.188157 46 H 5.988297 4.210886 2.772384 2.166502 1.092398 47 H 6.772870 4.711518 3.507577 2.172282 1.092946 48 H 5.768974 4.233592 2.815848 2.172032 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726422 6.610160 5.692783 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716933 3.032161 2.500747 3.716798 1.403201 22 C 5.971903 4.410160 3.771769 2.451250 2.424116 23 C 6.314505 5.205644 4.263857 1.428935 2.797189 24 C 5.532188 4.942880 3.760028 2.451200 2.424731 25 C 4.148579 3.760440 2.481918 3.717154 1.402991 26 C 3.850544 6.217404 5.715615 10.202078 6.705112 27 C 4.868778 7.214313 6.515927 10.419087 7.308476 28 C 6.129095 8.515566 7.875228 11.751147 8.693060 29 C 6.577127 8.977058 8.523976 12.809308 9.494953 30 C 5.864784 8.201894 7.933826 12.641660 9.044856 31 C 4.514005 6.830165 6.574583 11.406434 7.713093 32 H 6.758527 7.926556 7.030931 8.800328 7.105237 33 H 5.676889 7.564122 7.156315 11.192901 8.008611 34 H 2.412660 4.131636 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215519 6.611646 2.942262 37 H 4.824484 2.746878 2.727972 4.584404 2.163212 38 H 6.862384 5.077630 4.648244 2.673116 3.409003 39 H 6.175211 5.882387 4.631250 2.673441 3.409763 40 H 3.766950 4.026882 2.681383 4.593319 2.152995 41 H 4.889201 7.110275 6.236283 9.646881 6.839746 42 H 7.644920 10.048576 9.603941 13.824434 10.567570 43 H 6.510080 8.765706 8.639050 13.542103 9.826074 44 H 3.359360 5.080162 4.953249 9.799786 6.063457 45 H 2.559063 3.872518 3.486181 8.044705 4.415609 46 H 2.756283 4.797763 4.168815 8.517956 5.050226 47 H 2.702935 4.532658 4.420987 9.432999 5.596839 48 H 3.435155 5.726837 5.396893 10.189290 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403058 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386605 0.000000 26 C 7.968011 8.999679 8.949210 7.849411 6.649546 27 C 8.627007 9.520612 9.268621 8.057407 6.989147 28 C 10.013304 10.904916 10.627499 9.395499 8.354335 29 C 10.780223 11.772970 11.622262 10.444046 9.319491 30 C 10.267477 11.363585 11.376870 10.291330 9.073654 31 C 8.911910 10.034666 10.110766 9.076588 7.823973 32 H 7.864897 8.296873 8.020376 7.270217 6.782530 33 H 9.012699 9.970501 10.030177 9.139566 8.090919 34 H 5.029872 5.920580 5.767983 4.661191 3.470811 35 H 6.797958 8.064103 8.383662 7.524501 6.151326 36 H 2.940038 4.261532 5.278862 5.290430 4.290539 37 H 1.085434 2.135516 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878105 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395894 2.144952 1.084694 41 H 8.174328 8.951603 8.567899 7.305623 6.341087 42 H 11.858790 12.839077 12.658866 11.460839 10.359838 43 H 11.003319 12.152306 12.248399 11.207912 9.956667 44 H 7.009055 8.164376 8.485018 7.726768 6.498031 45 H 5.334390 6.431926 6.740066 6.042475 4.861815 46 H 6.414722 7.393659 7.255686 6.089246 4.861922 47 H 6.811108 7.960433 8.092362 7.110106 5.798286 48 H 7.818086 8.910456 8.888928 7.764463 6.488301 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789205 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507501 5.412498 6.187934 6.973274 7.047745 33 H 3.029265 3.508454 3.875925 3.858758 3.417026 34 H 3.192591 3.612348 4.998958 5.878807 5.632099 35 H 2.761855 4.048067 5.009109 5.062303 4.101966 36 H 7.271823 8.289982 9.586969 10.019024 9.199558 37 H 8.272399 9.073441 10.446823 11.099662 10.461958 38 H 9.975305 10.539663 11.924956 12.764289 12.310608 39 H 8.075271 8.096869 9.379034 10.520065 10.510179 40 H 5.840290 6.067400 7.410434 8.422147 8.265138 41 H 2.147219 1.082981 2.149438 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739372 3.977522 4.907878 4.960275 4.030861 45 H 3.453172 4.465122 5.683965 6.108614 5.413784 46 H 3.330032 3.685486 4.786082 5.491243 5.257739 47 H 4.009210 4.748951 5.679610 6.002469 5.433561 48 H 2.665091 3.207611 3.966935 4.283537 3.885956 31 32 33 34 35 31 C 0.000000 32 H 6.364003 0.000000 33 H 2.966119 4.162843 0.000000 34 H 4.428292 4.985315 4.936016 0.000000 35 H 2.822180 7.099971 4.713937 3.478379 0.000000 36 H 7.829341 8.731628 8.488335 5.171525 5.219349 37 H 9.082503 8.325317 9.186884 5.558764 6.815441 38 H 10.966898 9.045780 10.806749 6.942847 8.936771 39 H 9.374295 7.323306 9.420778 4.961525 8.060669 40 H 7.073764 6.435247 7.515494 2.703035 5.604236 41 H 3.371247 5.057806 4.093634 3.176219 4.531416 42 H 3.392061 7.730418 4.620817 6.934221 6.071490 43 H 2.137772 7.852204 3.940515 6.552809 4.572805 44 H 2.797291 5.163309 2.684370 3.641837 2.564993 45 H 4.096386 4.613517 3.793078 2.552812 3.055577 46 H 4.260114 7.310134 6.158505 2.615650 3.063795 47 H 4.433350 8.529829 6.745884 3.862473 2.517342 48 H 3.079641 7.765060 5.621487 3.717321 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726961 2.462531 0.000000 39 H 6.304210 4.963918 4.307886 0.000000 40 H 4.757362 4.302266 4.962777 2.477746 0.000000 41 H 8.185480 8.732070 9.991669 7.243268 5.377471 42 H 11.087156 12.184186 13.834879 11.494626 9.442870 43 H 9.714908 11.114596 13.068624 11.478536 9.188235 44 H 5.966080 7.011680 8.965354 8.253368 6.074645 45 H 4.771283 5.428340 7.243995 6.627346 4.575142 46 H 5.813997 6.860869 8.424752 6.308709 3.967800 47 H 5.432678 7.011834 8.900475 7.515405 5.117059 48 H 6.732071 8.111643 9.907445 8.018088 5.634645 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523293 0.000000 44 H 4.465554 5.956887 4.509763 0.000000 45 H 4.539694 7.164241 6.067633 1.773169 0.000000 46 H 3.523833 6.455158 6.092773 4.758817 4.400523 47 H 4.916972 6.925717 6.014425 4.911453 4.844884 48 H 3.563069 5.188423 4.586205 4.420228 4.745640 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327070 0.0737510 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675527467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131465277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000035 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3144 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2399 613. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000299 -0.000003015 -0.000001857 2 9 -0.000000466 -0.000001603 -0.000001140 3 9 0.000002315 0.000002617 0.000001180 4 8 0.000000418 0.000001070 -0.000000083 5 7 -0.000001954 0.000000904 0.000000740 6 7 -0.000002023 0.000001269 0.000001033 7 7 -0.000002676 0.000002162 0.000001372 8 7 0.000000102 -0.000000857 -0.000000589 9 7 0.000000006 0.000002023 0.000001150 10 6 -0.000002949 0.000002130 0.000002462 11 6 -0.000002825 0.000001132 0.000001638 12 6 -0.000001267 -0.000000560 0.000000015 13 6 0.000000427 -0.000000008 -0.000000189 14 6 0.000000652 -0.000001422 -0.000000885 15 6 0.000002324 -0.000000905 -0.000000937 16 6 0.000000493 -0.000001843 -0.000001112 17 6 -0.000000510 -0.000002463 -0.000001708 18 6 0.000000225 -0.000001425 -0.000000982 19 6 0.000000395 0.000001271 0.000001024 20 6 0.000000033 -0.000000676 -0.000000220 21 6 -0.000000779 -0.000000903 -0.000000864 22 6 -0.000000352 -0.000000508 -0.000000138 23 6 -0.000000238 0.000000826 0.000000562 24 6 0.000000721 0.000001087 0.000000436 25 6 0.000000739 0.000000290 0.000000074 26 6 0.000000507 0.000000179 0.000000123 27 6 0.000001238 0.000001240 0.000000550 28 6 0.000001171 0.000001588 0.000001073 29 6 0.000001185 0.000000917 0.000000216 30 6 0.000000567 -0.000000241 -0.000000214 31 6 0.000000048 -0.000000525 -0.000000258 32 1 -0.000002893 0.000003105 0.000002445 33 1 -0.000002275 0.000000745 0.000000874 34 1 0.000000655 0.000000230 0.000000405 35 1 0.000000326 -0.000002031 -0.000001334 36 1 -0.000000585 -0.000003191 -0.000001773 37 1 -0.000001317 -0.000001843 -0.000000987 38 1 -0.000001217 -0.000000678 -0.000000196 39 1 0.000001375 0.000001909 0.000001033 40 1 0.000001281 0.000000743 0.000000222 41 1 0.000001448 0.000001829 0.000000939 42 1 0.000001357 0.000001144 0.000000518 43 1 0.000000117 -0.000000811 -0.000000539 44 1 -0.000001851 -0.000001070 -0.000000351 45 1 -0.000001678 -0.000000407 -0.000000082 46 1 0.000002713 -0.000000444 -0.000000790 47 1 0.000002709 -0.000002010 -0.000001765 48 1 0.000002607 -0.000000971 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003191 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000117 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 4.64D-11 DEPred=-6.19D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.42123126D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46850 0.53150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 0.00000 3.24077 R3 2.56182 -0.00000 -0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 -0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 -0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 -0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 -0.00000 -0.00000 -0.00000 2.46474 R14 2.60059 -0.00000 -0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 -0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 -0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 -0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 -0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 -0.00000 0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 -0.00000 0.00000 -0.00000 2.06556 R26 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 -0.00000 0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 -0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65167 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 -0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 -0.00000 0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 -0.00000 0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 -0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11241 0.00000 0.00000 -0.00000 0.00000 2.11241 A5 2.25110 -0.00000 -0.00000 -0.00000 -0.00000 2.25110 A6 1.78641 -0.00000 -0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 -0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 -0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15103 -0.00000 -0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 -0.00000 -0.00000 -0.00000 2.21177 A15 1.94257 -0.00000 0.00000 0.00000 0.00000 1.94257 A16 1.90269 -0.00000 -0.00000 -0.00000 -0.00000 1.90269 A17 1.86638 -0.00000 0.00000 -0.00000 0.00000 1.86639 A18 1.93474 0.00000 -0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 -0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 -0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 -0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 -0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 -0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 -0.00000 0.00000 -0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A31 1.90935 0.00000 -0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 -0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 -0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 0.00000 2.15580 A41 2.14536 0.00000 -0.00000 0.00000 -0.00000 2.14536 A42 1.92651 0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A44 2.24822 -0.00000 -0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 -0.00000 0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 -0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 -0.00000 0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 -0.00000 0.00000 2.07814 A54 2.08861 -0.00000 -0.00000 0.00000 -0.00000 2.08861 A55 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 -0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -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 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.992940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995457 7.984240 6.706259 2 9 0 -2.014390 10.796726 2.824217 3 9 0 2.463618 9.476457 0.054180 4 8 0 1.049201 8.394204 4.507263 5 7 0 1.083074 11.159934 5.095580 6 7 0 2.108591 10.875448 5.924782 7 7 0 2.701097 12.489762 4.454120 8 7 0 -0.529424 7.361510 6.476580 9 7 0 3.815015 4.264376 11.912641 10 6 0 3.051122 11.699754 5.501965 11 6 0 1.454312 12.114797 4.224517 12 6 0 -0.144480 10.404094 5.144572 13 6 0 -0.084114 9.167660 4.204788 14 6 0 -1.387664 8.321996 4.372564 15 6 0 -1.376619 7.099733 3.447345 16 6 0 -1.519678 7.874214 5.800050 17 6 0 -2.201422 7.296690 8.061918 18 6 0 -0.888164 7.035730 7.764609 19 6 0 3.016121 4.736582 11.211092 20 6 0 0.111777 6.450670 8.664171 21 6 0 -0.089863 6.417328 10.052408 22 6 0 0.857270 5.852903 10.892007 23 6 0 2.034559 5.316124 10.349395 24 6 0 2.251903 5.351165 8.964620 25 6 0 1.295193 5.914898 8.134209 26 6 0 0.062795 9.644542 2.768810 27 6 0 1.203577 9.323559 2.033314 28 6 0 1.350470 9.800564 0.738699 29 6 0 0.394054 10.599753 0.128391 30 6 0 -0.749461 10.926329 0.851608 31 6 0 -0.894103 10.448239 2.145011 32 1 0 4.024321 11.735854 5.972690 33 1 0 0.793176 12.501532 3.462172 34 1 0 0.850098 7.942050 5.352278 35 1 0 -2.242522 8.956710 4.125370 36 1 0 -2.739554 7.104367 8.979584 37 1 0 -0.985707 6.851858 10.484628 38 1 0 0.697476 5.832448 11.965089 39 1 0 3.163898 4.934820 8.549111 40 1 0 1.454625 5.937174 7.061527 41 1 0 1.972557 8.706196 2.480953 42 1 0 0.543246 10.955744 -0.885261 43 1 0 -1.529957 11.547876 0.425549 44 1 0 -0.974888 11.057124 4.874044 45 1 0 -0.276515 10.078928 6.177707 46 1 0 -0.498343 6.482909 3.651039 47 1 0 -2.273704 6.494711 3.601350 48 1 0 -1.346476 7.412731 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893140 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622003 4.241503 4.796019 0.000000 5 N 5.414216 3.858146 5.491422 2.827814 0.000000 6 N 5.917863 5.159329 6.045428 3.047662 1.349146 7 N 7.604116 5.268659 5.338154 4.416467 2.190414 8 N 2.553794 5.229301 7.394493 2.727036 4.351476 9 N 9.344856 12.619548 13.023638 8.918790 10.073954 10 C 7.198367 5.800449 5.913254 3.990462 2.080810 11 C 6.559039 3.966112 5.036988 3.753249 1.344743 12 C 4.052484 3.005789 5.794375 2.422952 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853981 2.985708 5.900304 2.441653 3.831604 15 C 3.744797 3.802998 5.648877 2.946809 5.025137 16 C 1.735294 4.200166 7.172785 2.922469 4.250477 17 C 1.714943 6.302281 9.520392 4.940310 5.874669 18 C 2.541743 6.310384 8.754559 4.026057 5.293256 19 C 8.184124 11.505262 12.134594 7.885955 9.077203 20 C 3.979970 7.583789 9.424356 4.683585 5.987940 21 C 4.700469 8.667738 10.763043 5.996177 6.959758 22 C 6.075079 9.888228 11.539887 6.874591 7.862196 23 C 6.759611 10.151812 11.112331 6.676526 7.915681 24 C 6.290315 9.249861 9.821344 5.529431 7.076541 25 C 4.973017 7.936095 8.907120 4.400250 6.065366 26 C 5.254808 2.375982 3.627868 2.357661 2.958250 27 C 6.423556 3.626439 2.351181 2.647255 3.572712 28 C 7.602492 4.082157 1.346369 4.033694 4.571849 29 C 7.848441 3.620342 2.355929 4.946533 5.045941 30 C 6.926566 2.346919 3.614125 4.796943 4.628613 31 C 5.593921 1.355657 4.073110 3.684525 3.622374 32 H 7.993123 6.874654 6.524525 4.708019 3.122810 33 H 6.729321 3.346009 4.853440 4.245929 2.133529 34 H 4.077172 4.769230 5.746973 0.978843 3.236503 35 H 2.858950 2.265106 6.244396 3.361204 4.105495 36 H 2.451055 7.214425 10.600125 6.001666 6.793055 37 H 4.426902 8.677677 11.295159 6.499890 7.202861 38 H 6.776670 10.749596 12.580453 7.893381 8.701778 39 H 7.115667 9.692833 9.658194 5.725016 7.416789 40 H 4.911204 7.321483 7.915018 3.567300 5.592873 41 H 6.561676 4.514852 2.593004 2.248524 3.694359 42 H 8.887261 4.508549 2.599744 5.991393 6.008624 43 H 7.368481 2.559788 4.514127 5.766984 5.365410 44 H 4.108811 2.313042 6.128044 3.364909 2.072403 45 H 3.472712 3.844650 6.735643 2.717756 2.046473 46 H 4.221841 4.646617 5.538225 2.604047 5.144137 47 H 3.518534 4.379328 6.626873 3.933250 5.938434 48 H 4.646053 3.475215 4.927548 3.337851 5.216130 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428472 6.389490 0.000000 9 N 9.081443 11.159181 7.616898 0.000000 10 C 1.321597 1.358164 5.708813 9.847088 0.000000 11 C 2.203400 1.322040 5.621454 11.238740 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268468 4.342342 2.936242 9.932592 4.233660 14 C 4.599272 5.839083 2.466981 10.019227 5.691012 15 C 5.704420 6.833285 3.156348 10.327321 6.707202 16 C 4.710340 6.397636 1.304286 8.879958 5.967900 17 C 5.995922 8.001181 2.305011 7.760187 7.316390 18 C 5.206625 7.320423 1.376170 6.856126 6.510811 19 C 8.151954 10.289204 6.471224 1.163349 9.004506 20 C 5.574063 7.803828 2.454857 5.389472 6.796483 21 C 6.461062 8.718069 3.724411 4.831536 7.646982 22 C 7.173917 9.428361 4.867731 3.509041 8.249316 23 C 7.105544 9.309114 5.075067 2.592284 8.079709 24 C 6.307048 8.456119 4.238822 3.509310 7.275528 25 C 5.490923 7.664754 2.858259 4.832212 6.593675 26 C 3.957345 4.230389 4.394374 11.253221 4.541381 27 C 4.286133 4.257665 5.157087 11.402458 4.592523 28 C 5.350289 4.781249 6.512010 12.711425 5.402578 29 C 6.050934 5.254191 7.185996 13.809726 6.094696 30 C 5.823071 5.227692 6.663083 13.695346 6.055447 31 C 4.846168 4.735532 5.331358 12.482889 5.329187 32 H 2.100622 2.150663 6.334460 9.547241 1.081666 33 H 3.230931 2.150410 6.103750 12.181653 3.146733 34 H 3.242899 4.991450 1.871941 8.084206 4.357437 35 H 5.084449 6.085220 3.317764 10.924895 6.118985 36 H 6.859838 8.892862 3.349004 7.722095 8.169660 37 H 6.823207 9.041323 4.066003 5.637483 8.038969 38 H 7.994273 10.234694 5.828125 3.490079 9.040846 39 H 6.579653 8.605829 4.881069 3.490957 7.420388 40 H 5.109444 7.161611 2.511443 5.648274 6.179674 41 H 4.072361 4.328918 4.902360 10.586839 4.387620 42 H 6.988093 5.959742 8.262315 14.807605 6.902148 43 H 6.628180 5.917631 7.425747 14.614082 6.839544 44 H 3.262652 3.967575 4.052669 10.891576 4.125047 45 H 2.527281 4.201076 2.745478 9.134501 3.762562 46 H 5.591101 6.853002 2.959153 9.580240 6.575720 47 H 6.617682 7.836868 3.472867 10.541558 7.684959 48 H 6.029002 6.810043 4.157535 11.270982 6.880180 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324570 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811113 3.913764 2.553548 1.532997 0.000000 16 C 5.413822 2.953153 2.505734 1.501883 2.481029 17 C 7.162695 4.732640 4.781315 3.914690 4.691842 18 C 6.619394 4.331690 4.226576 3.661960 4.345279 19 C 10.280542 8.883286 8.850661 8.888981 9.228024 20 C 7.320879 5.299322 5.225562 4.916104 5.463688 21 C 8.295176 6.323302 6.462122 6.129656 6.763748 22 C 9.166417 7.399315 7.522813 7.323885 7.871965 23 C 9.169120 7.597752 7.555084 7.514612 7.902891 24 C 8.297677 6.772556 6.532886 6.569571 6.831105 25 C 7.331423 5.582425 5.284250 5.209781 5.523505 26 C 3.187094 2.502824 1.520208 2.534755 3.001395 27 C 3.557422 3.558756 2.529378 3.631769 3.688130 28 C 4.185378 4.691572 3.804258 4.784194 4.697687 29 C 4.494191 5.048799 4.347016 5.135727 5.138178 30 C 4.200665 4.366723 3.844402 4.425718 4.666264 31 C 3.552015 3.092126 2.557077 3.118733 3.625104 32 H 3.131238 4.454017 5.157552 6.595787 7.552559 33 H 1.080664 2.847616 3.526447 4.801395 5.821311 34 H 4.364486 2.663454 1.921355 2.472201 3.049022 35 H 4.863119 2.745081 2.170145 1.093045 2.158209 36 H 8.081064 5.685941 5.840138 4.953269 5.697656 37 H 8.534707 6.468558 6.753680 6.299223 7.052489 38 H 9.997858 8.253986 8.482734 8.257851 8.857756 39 H 8.554348 7.242183 6.880382 7.045085 7.164577 40 H 6.797916 5.117151 4.578724 4.582195 4.736011 41 H 3.863568 3.802575 2.722950 3.875163 3.838179 42 H 5.318202 6.093945 5.431337 6.189487 6.109515 43 H 4.864095 5.049452 4.694523 5.099557 5.379660 44 H 2.727924 1.090509 2.193504 2.811190 4.225849 45 H 3.309906 1.091116 2.181705 2.753180 4.188163 46 H 5.988314 4.210885 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233591 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032162 2.500746 3.716799 1.403201 22 C 5.971902 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205644 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451200 2.424731 25 C 4.148580 3.760438 2.481918 3.717154 1.402991 26 C 3.850545 6.217402 5.715613 10.202075 6.705110 27 C 4.868780 7.214312 6.515926 10.419083 7.308474 28 C 6.129098 8.515566 7.875227 11.751141 8.693058 29 C 6.577130 8.977059 8.523976 12.809305 9.494952 30 C 5.864786 8.201893 7.933825 12.641657 9.044855 31 C 4.514006 6.830163 6.574582 11.406432 7.713092 32 H 6.758550 7.926597 7.030978 8.800406 7.105297 33 H 5.676887 7.564104 7.156316 11.192931 8.008622 34 H 2.412662 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611644 2.942260 37 H 4.824480 2.746882 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631249 2.673440 3.409763 40 H 3.766952 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110274 6.236282 9.646875 6.839744 42 H 7.644924 10.048577 9.603941 13.824429 10.567569 43 H 6.510082 8.765706 8.639049 13.542101 9.826073 44 H 3.359345 5.080137 4.953231 9.799775 6.063441 45 H 2.559071 3.872515 3.486177 8.044693 4.415601 46 H 2.756284 4.797768 4.168816 8.517953 5.050226 47 H 2.702936 4.532667 4.420990 9.432998 5.596841 48 H 3.435155 5.726841 5.396893 10.189287 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.968000 8.999670 8.949208 7.849417 6.649553 27 C 8.626995 9.520600 9.268617 8.057413 6.989155 28 C 10.013292 10.904904 10.627495 9.395504 8.354342 29 C 10.780212 11.772960 11.622259 10.444052 9.319498 30 C 10.267467 11.363576 11.376868 10.291336 9.073662 31 C 8.911900 10.034657 10.110765 9.076595 7.823981 32 H 7.864943 8.296928 8.020451 7.270307 6.782613 33 H 9.012686 9.970498 10.030202 9.139615 8.090964 34 H 5.029864 5.920573 5.767982 4.661197 3.470821 35 H 6.797954 8.064099 8.383661 7.524503 6.151328 36 H 2.940040 4.261533 5.278859 5.290424 4.290534 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174315 8.951591 8.567894 7.305628 6.341094 42 H 11.858779 12.839067 12.658863 11.460845 10.359845 43 H 11.003310 12.152297 12.248397 11.207918 9.956674 44 H 7.009025 8.164349 8.485005 7.726769 6.498033 45 H 5.334366 6.431904 6.740055 6.042477 4.861822 46 H 6.414724 7.393660 7.255684 6.089240 4.861915 47 H 6.811116 7.960439 8.092361 7.110097 5.798277 48 H 7.818086 8.910456 8.888925 7.764458 6.488296 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507461 5.412434 6.187850 6.973191 7.047681 33 H 3.029291 3.508501 3.875967 3.858777 3.417022 34 H 3.192590 3.612345 4.998956 5.878806 5.632099 35 H 2.761857 4.048071 5.009114 5.062308 4.101969 36 H 7.271820 8.289980 9.586969 10.019024 9.199558 37 H 8.272381 9.073422 10.446805 11.099644 10.461941 38 H 9.975291 10.539647 11.924939 12.764274 12.310593 39 H 8.075284 8.096882 9.379047 10.520078 10.510191 40 H 5.840308 6.067418 7.410451 8.422163 8.265154 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977525 4.907883 4.960284 4.030871 45 H 3.453173 4.465115 5.683958 6.108612 5.413787 46 H 3.330034 3.685493 4.786091 5.491250 5.257743 47 H 4.009213 4.748959 5.679619 6.002478 5.433566 48 H 2.665093 3.207619 3.966945 4.283547 3.885961 31 32 33 34 35 31 C 0.000000 32 H 6.363959 0.000000 33 H 2.966115 4.162843 0.000000 34 H 4.428292 4.985334 4.936053 0.000000 35 H 2.822182 7.099968 4.713922 3.478381 0.000000 36 H 7.829339 8.731672 8.488310 5.171525 5.219350 37 H 9.082486 8.325346 9.186846 5.558751 6.815434 38 H 10.966885 9.045825 10.806731 6.942837 8.936766 39 H 9.374308 7.323411 9.420850 4.961537 8.060673 40 H 7.073779 6.435340 7.515562 2.703057 5.604240 41 H 3.371247 5.057746 4.093692 3.176215 4.531419 42 H 3.392062 7.730326 4.620833 6.934219 6.071496 43 H 2.137771 7.852141 3.940494 6.552809 4.572808 44 H 2.797300 5.163312 2.684352 3.641836 2.564985 45 H 4.096393 4.613527 3.793070 2.552810 3.055592 46 H 4.260115 7.310129 6.158532 2.615645 3.063795 47 H 4.433351 8.529828 6.745890 3.862471 2.517342 48 H 3.079642 7.765037 5.621502 3.717317 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726964 2.462532 0.000000 39 H 6.304204 4.963918 4.307886 0.000000 40 H 4.757355 4.302265 4.962778 2.477747 0.000000 41 H 8.185479 8.732051 9.991651 7.243281 5.377490 42 H 11.087157 12.184168 13.834863 11.494638 9.442886 43 H 9.714908 11.114580 13.068610 11.478548 9.188249 44 H 5.966053 7.011635 8.965319 8.253379 6.074661 45 H 4.771278 5.428306 7.243966 6.627356 4.575163 46 H 5.814003 6.860873 8.424756 6.308700 3.967787 47 H 5.432689 7.011848 8.900485 7.515392 5.117041 48 H 6.732077 8.111645 9.907446 8.018081 5.634637 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465555 5.956895 4.509773 0.000000 45 H 4.539682 7.164239 6.067639 1.773169 0.000000 46 H 3.523841 6.455166 6.092775 4.758811 4.400524 47 H 4.916980 6.925727 6.014429 4.911445 4.844894 48 H 3.563077 5.188433 4.586208 4.420225 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327073 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677433887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133371215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1512. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000203 -0.000003034 -0.000001880 2 9 -0.000000482 -0.000001617 -0.000000909 3 9 0.000002132 0.000002632 0.000001292 4 8 0.000000594 0.000000742 0.000000361 5 7 -0.000002137 0.000000566 0.000000923 6 7 -0.000002235 0.000001467 0.000001214 7 7 -0.000002643 0.000002145 0.000002012 8 7 0.000000426 -0.000000884 -0.000000658 9 7 0.000000096 0.000001986 0.000001210 10 6 -0.000002717 0.000002363 0.000001860 11 6 -0.000002405 0.000001141 0.000001185 12 6 -0.000001413 -0.000000357 0.000000038 13 6 0.000000241 -0.000000158 -0.000000111 14 6 0.000000716 -0.000001339 -0.000000952 15 6 0.000002315 -0.000001111 -0.000001126 16 6 0.000000383 -0.000001592 -0.000001102 17 6 -0.000000432 -0.000002520 -0.000001550 18 6 0.000000023 -0.000001381 -0.000000945 19 6 0.000000163 0.000001365 0.000000907 20 6 0.000000033 -0.000000704 -0.000000365 21 6 -0.000000718 -0.000001020 -0.000000579 22 6 -0.000000641 -0.000000393 -0.000000115 23 6 0.000000033 0.000000718 0.000000444 24 6 0.000000802 0.000001087 0.000000515 25 6 0.000000780 0.000000371 0.000000098 26 6 0.000000423 0.000000218 0.000000023 27 6 0.000001208 0.000001265 0.000000549 28 6 0.000001457 0.000001584 0.000000772 29 6 0.000001099 0.000000883 0.000000348 30 6 0.000000493 -0.000000225 -0.000000242 31 6 0.000000146 -0.000000534 -0.000000344 32 1 -0.000003040 0.000003053 0.000002462 33 1 -0.000002347 0.000000712 0.000000801 34 1 0.000000571 0.000000422 0.000000226 35 1 0.000000343 -0.000001975 -0.000001340 36 1 -0.000000671 -0.000003162 -0.000001873 37 1 -0.000001298 -0.000001886 -0.000000976 38 1 -0.000001234 -0.000000689 -0.000000208 39 1 0.000001379 0.000001928 0.000000991 40 1 0.000001321 0.000000717 0.000000206 41 1 0.000001456 0.000001843 0.000000915 42 1 0.000001370 0.000001145 0.000000488 43 1 0.000000156 -0.000000816 -0.000000542 44 1 -0.000001855 -0.000001016 -0.000000344 45 1 -0.000001721 -0.000000608 -0.000000099 46 1 0.000002707 -0.000000434 -0.000000769 47 1 0.000002727 -0.000001935 -0.000001726 48 1 0.000002600 -0.000000960 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000024 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= -8.00D-11 DEPred=-5.99D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.96200273D-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= 2.44355819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 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 0.000009 0.000004 NO Predicted change in Energy=-2.251669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995457 7.984241 6.706259 2 9 0 -2.014388 10.796723 2.824219 3 9 0 2.463626 9.476465 0.054186 4 8 0 1.049202 8.394200 4.507264 5 7 0 1.083072 11.159936 5.095577 6 7 0 2.108599 10.875447 5.924766 7 7 0 2.701084 12.489774 4.454110 8 7 0 -0.529425 7.361506 6.476581 9 7 0 3.815012 4.264373 11.912643 10 6 0 3.051123 11.699759 5.501945 11 6 0 1.454298 12.114807 4.224517 12 6 0 -0.144479 10.404091 5.144574 13 6 0 -0.084113 9.167657 4.204790 14 6 0 -1.387663 8.321994 4.372564 15 6 0 -1.376617 7.099731 3.447345 16 6 0 -1.519678 7.874211 5.800050 17 6 0 -2.201422 7.296691 8.061919 18 6 0 -0.888165 7.035728 7.764609 19 6 0 3.016118 4.736579 11.211094 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089861 6.417335 10.052410 22 6 0 0.857272 5.852909 10.892009 23 6 0 2.034557 5.316122 10.349396 24 6 0 2.251897 5.351153 8.964620 25 6 0 1.295187 5.914887 8.134209 26 6 0 0.062797 9.644541 2.768812 27 6 0 1.203581 9.323561 2.033317 28 6 0 1.350476 9.800569 0.738703 29 6 0 0.394059 10.599758 0.128396 30 6 0 -0.749457 10.926331 0.851612 31 6 0 -0.894100 10.448238 2.145014 32 1 0 4.024326 11.735859 5.972660 33 1 0 0.793153 12.501545 3.462182 34 1 0 0.850099 7.942045 5.352279 35 1 0 -2.242520 8.956707 4.125369 36 1 0 -2.739554 7.104369 8.979586 37 1 0 -0.985701 6.851872 10.484630 38 1 0 0.697481 5.832462 11.965092 39 1 0 3.163888 4.934801 8.549111 40 1 0 1.454616 5.937156 7.061526 41 1 0 1.972561 8.706198 2.480956 42 1 0 0.543252 10.955752 -0.885255 43 1 0 -1.529953 11.547878 0.425552 44 1 0 -0.974890 11.057118 4.874049 45 1 0 -0.276509 10.078924 6.177709 46 1 0 -0.498341 6.482907 3.651040 47 1 0 -2.273702 6.494708 3.601348 48 1 0 -1.346472 7.412729 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622002 4.241503 4.796019 0.000000 5 N 5.414215 3.858141 5.491414 2.827818 0.000000 6 N 5.917870 5.159323 6.045404 3.047658 1.349146 7 N 7.604116 5.268647 5.338141 4.416477 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351481 9 N 9.344856 12.619546 13.023638 8.918789 10.073960 10 C 7.198373 5.800439 5.913229 3.990464 2.080810 11 C 6.559035 3.966102 5.036988 3.753260 1.344743 12 C 4.052481 3.005789 5.794373 2.422953 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744799 3.802997 5.648881 2.946808 5.025137 16 C 1.735294 4.200164 7.172787 2.922469 4.250479 17 C 1.714943 6.302278 9.520393 4.940309 5.874670 18 C 2.541743 6.310382 8.754561 4.026057 5.293260 19 C 8.184123 11.505260 12.134594 7.885954 9.077209 20 C 3.979970 7.583787 9.424357 4.683585 5.987945 21 C 4.700469 8.667733 10.763041 5.996173 6.959757 22 C 6.075080 9.888223 11.539885 6.874588 7.862197 23 C 6.759611 10.151810 11.112332 6.676525 7.915687 24 C 6.290315 9.249862 9.821348 5.529433 7.076553 25 C 4.973016 7.936096 8.907125 4.400254 6.065379 26 C 5.254807 2.375982 3.627868 2.357661 2.958246 27 C 6.423557 3.626439 2.351181 2.647255 3.572707 28 C 7.602492 4.082157 1.346370 4.033694 4.571841 29 C 7.848441 3.620342 2.355929 4.946533 5.045932 30 C 6.926565 2.346919 3.614125 4.796943 4.628604 31 C 5.593919 1.355657 4.073110 3.684525 3.622368 32 H 7.993132 6.874644 6.524491 4.708018 3.122810 33 H 6.729312 3.345998 4.853455 4.245944 2.133530 34 H 4.077173 4.769230 5.746973 0.978843 3.236509 35 H 2.858950 2.265104 6.244397 3.361204 4.105494 36 H 2.451056 7.214422 10.600126 6.001666 6.793056 37 H 4.426902 8.677669 11.295154 6.499885 7.202855 38 H 6.776670 10.749590 12.580449 7.893377 8.701775 39 H 7.115667 9.692836 9.658201 5.725021 7.416805 40 H 4.911203 7.321486 7.915026 3.567307 5.592891 41 H 6.561677 4.514852 2.593004 2.248524 3.694356 42 H 8.887262 4.508549 2.599745 5.991394 6.008614 43 H 7.368479 2.559787 4.514127 5.766984 5.365401 44 H 4.108802 2.313043 6.128045 3.364909 2.072402 45 H 3.472714 3.844653 6.735639 2.717755 2.046474 46 H 4.221843 4.646616 5.538230 2.604045 5.144138 47 H 3.518538 4.379327 6.626878 3.933249 5.938434 48 H 4.646055 3.475214 4.927553 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428482 6.389500 0.000000 9 N 9.081454 11.159201 7.616898 0.000000 10 C 1.321597 1.358164 5.708824 9.847108 0.000000 11 C 2.203400 1.322040 5.621460 11.238753 2.086609 12 C 2.430481 3.595003 3.343613 9.958939 3.466748 13 C 3.268463 4.342343 2.936242 9.932591 4.233658 14 C 4.599272 5.839083 2.466981 10.019227 5.691012 15 C 5.704418 6.833285 3.156348 10.327320 6.707200 16 C 4.710346 6.397641 1.304286 8.879957 5.967906 17 C 5.995932 8.001186 2.305011 7.760187 7.316400 18 C 5.206636 7.320433 1.376170 6.856126 6.510824 19 C 8.151966 10.289223 6.471224 1.163349 9.004526 20 C 5.574075 7.803841 2.454857 5.389472 6.796499 21 C 6.461070 8.718076 3.724410 4.831536 7.646993 22 C 7.173925 9.428370 4.867731 3.509041 8.249329 23 C 7.105556 9.309132 5.075067 2.592284 8.079729 24 C 6.307065 8.456144 4.238822 3.509310 7.275553 25 C 5.490941 7.664778 2.858260 4.832212 6.593700 26 C 3.957333 4.230383 4.394374 11.253220 4.541369 27 C 4.286115 4.257659 5.157088 11.402457 4.592506 28 C 5.350267 4.781236 6.512011 12.711425 5.402555 29 C 6.050914 5.254172 7.185997 13.809725 6.094672 30 C 5.823055 5.227675 6.663082 13.695345 6.055427 31 C 4.846157 4.735520 5.331357 12.482888 5.329172 32 H 2.100622 2.150663 6.334473 9.547267 1.081666 33 H 3.230931 2.150410 6.103754 12.181664 3.146732 34 H 3.242901 4.991462 1.871942 8.084204 4.357444 35 H 5.084450 6.085216 3.317764 10.924895 6.118983 36 H 6.859850 8.892866 3.349004 7.722094 8.169671 37 H 6.823211 9.041321 4.066002 5.637483 8.038974 38 H 7.994278 10.234699 5.828124 3.490079 9.040855 39 H 6.579673 8.605861 4.881070 3.490957 7.420418 40 H 5.109465 7.161641 2.511445 5.648274 6.179703 41 H 4.072343 4.328918 4.902362 10.586839 4.387605 42 H 6.988072 5.959721 8.262315 14.807604 6.902122 43 H 6.628165 5.917611 7.425746 14.614080 6.839524 44 H 3.262655 3.967573 4.052664 10.891572 4.125048 45 H 2.527285 4.201077 2.745478 9.134496 3.762565 46 H 5.591098 6.853006 2.959153 9.580239 6.575720 47 H 6.617681 7.836869 3.472867 10.541558 7.684959 48 H 6.028996 6.810040 4.157534 11.270981 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811115 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953153 2.505734 1.501883 2.481029 17 C 7.162694 4.732637 4.781314 3.914690 4.691843 18 C 6.619398 4.331688 4.226575 3.661960 4.345280 19 C 10.280554 8.883284 8.850660 8.888981 9.228023 20 C 7.320886 5.299320 5.225561 4.916104 5.463688 21 C 8.295176 6.323295 6.462117 6.129655 6.763748 22 C 9.166420 7.399308 7.522809 7.323884 7.871966 23 C 9.169131 7.597750 7.555082 7.514611 7.902891 24 C 8.297696 6.772558 6.532888 6.569572 6.831103 25 C 7.331441 5.582429 5.284252 5.209782 5.523504 26 C 3.187093 2.502823 1.520208 2.534755 3.001396 27 C 3.557424 3.558754 2.529378 3.631771 3.688132 28 C 4.185376 4.691570 3.804257 4.784195 4.697691 29 C 4.494184 5.048797 4.347016 5.135728 5.138181 30 C 4.200655 4.366722 3.844402 4.425719 4.666265 31 C 3.552008 3.092126 2.557077 3.118733 3.625105 32 H 3.131238 4.454018 5.157548 6.595787 7.552555 33 H 1.080664 2.847615 3.526453 4.801396 5.821316 34 H 4.364498 2.663455 1.921355 2.472201 3.049021 35 H 4.863115 2.745082 2.170145 1.093045 2.158209 36 H 8.081062 5.685938 5.840137 4.953269 5.697658 37 H 8.534699 6.468547 6.753674 6.299221 7.052491 38 H 9.997856 8.253978 8.482729 8.257849 8.857757 39 H 8.554373 7.242189 6.880386 7.045086 7.164575 40 H 6.797940 5.117159 4.578730 4.582196 4.736008 41 H 3.863575 3.802573 2.722950 3.875164 3.838182 42 H 5.318193 6.093943 5.431337 6.189489 6.109518 43 H 4.864082 5.049451 4.694523 5.099556 5.379661 44 H 2.727921 1.090509 2.193503 2.811187 4.225847 45 H 3.309905 1.091116 2.181705 2.753183 4.188164 46 H 5.988320 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172283 1.092946 48 H 5.768977 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403200 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850545 6.217401 5.715613 10.202074 6.705110 27 C 4.868781 7.214312 6.515926 10.419083 7.308474 28 C 6.129099 8.515567 7.875228 11.751141 8.693059 29 C 6.577131 8.977058 8.523976 12.809304 9.494952 30 C 5.864786 8.201892 7.933825 12.641656 9.044854 31 C 4.514005 6.830162 6.574581 11.406431 7.713091 32 H 6.758558 7.926612 7.030995 8.800432 7.105317 33 H 5.676885 7.564098 7.156317 11.192940 8.008626 34 H 2.412663 4.131636 3.108426 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673439 3.409763 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110275 6.236283 9.646875 6.839744 42 H 7.644924 10.048577 9.603941 13.824429 10.567569 43 H 6.510081 8.765704 8.639048 13.542100 9.826072 44 H 3.359340 5.080129 4.953224 9.799770 6.063436 45 H 2.559073 3.872514 3.486175 8.044688 4.415598 46 H 2.756284 4.797769 4.168816 8.517952 5.050226 47 H 2.702937 4.532670 4.420991 9.432998 5.596841 48 H 3.435155 5.726842 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949207 7.849419 6.649556 27 C 8.626992 9.520598 9.268617 8.057416 6.989159 28 C 10.013289 10.904902 10.627495 9.395508 8.354346 29 C 10.780209 11.772957 11.622259 10.444055 9.319501 30 C 10.267463 11.363572 11.376867 10.291338 9.073664 31 C 8.911896 10.034653 10.110763 9.076596 7.823983 32 H 7.864960 8.296947 8.020476 7.270337 6.782641 33 H 9.012681 9.970497 10.030210 9.139632 8.090980 34 H 5.029861 5.920570 5.767981 4.661199 3.470823 35 H 6.797953 8.064098 8.383660 7.524504 6.151328 36 H 2.940041 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174313 8.951589 8.567894 7.305632 6.341099 42 H 11.858776 12.839063 12.658862 11.460848 10.359848 43 H 11.003305 12.152293 12.248396 11.207920 9.956676 44 H 7.009014 8.164339 8.485000 7.726769 6.498033 45 H 5.334358 6.431896 6.740051 6.042477 4.861824 46 H 6.414725 7.393661 7.255683 6.089238 4.861913 47 H 6.811119 7.960442 8.092361 7.110095 5.798275 48 H 7.818087 8.910456 8.888924 7.764456 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507447 5.412412 6.187821 6.973162 7.047658 33 H 3.029299 3.508516 3.875979 3.858782 3.417019 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271819 8.289981 9.586969 10.019024 9.199557 37 H 8.272375 9.073417 10.446799 11.099638 10.461934 38 H 9.975286 10.539642 11.924934 12.764268 12.310588 39 H 8.075288 8.096888 9.379053 10.520083 10.510195 40 H 5.840314 6.067425 7.410458 8.422170 8.265159 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977526 4.907884 4.960285 4.030872 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330035 3.685496 4.786095 5.491254 5.257745 47 H 4.009213 4.748961 5.679622 6.002481 5.433568 48 H 2.665093 3.207621 3.966949 4.283550 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363942 0.000000 33 H 2.966113 4.162843 0.000000 34 H 4.428293 4.985340 4.936066 0.000000 35 H 2.822181 7.099967 4.713916 3.478381 0.000000 36 H 7.829338 8.731688 8.488302 5.171525 5.219350 37 H 9.082479 8.325357 9.186833 5.558747 6.815432 38 H 10.966879 9.045841 10.806725 6.942833 8.936764 39 H 9.374312 7.323445 9.420873 4.961540 8.060674 40 H 7.073784 6.435371 7.515585 2.703063 5.604242 41 H 3.371247 5.057725 4.093711 3.176216 4.531420 42 H 3.392062 7.730293 4.620837 6.934220 6.071496 43 H 2.137771 7.852118 3.940484 6.552809 4.572807 44 H 2.797302 5.163313 2.684346 3.641835 2.564982 45 H 4.096394 4.613530 3.793067 2.552809 3.055597 46 H 4.260116 7.310126 6.158541 2.615643 3.063795 47 H 4.433351 8.529827 6.745892 3.862470 2.517342 48 H 3.079643 7.765029 5.621506 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726965 2.462533 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732046 9.991647 7.243287 5.377498 42 H 11.087157 12.184162 13.834858 11.494644 9.442893 43 H 9.714906 11.114572 13.068604 11.478552 9.188254 44 H 5.966045 7.011620 8.965307 8.253383 6.074666 45 H 4.771277 5.428295 7.243956 6.627359 4.575169 46 H 5.814005 6.860875 8.424757 6.308697 3.967783 47 H 5.432692 7.011853 8.900489 7.515388 5.117036 48 H 6.732079 8.111645 9.907446 8.018079 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465556 5.956896 4.509775 0.000000 45 H 4.539678 7.164237 6.067640 1.773169 0.000000 46 H 3.523845 6.455171 6.092777 4.758808 4.400524 47 H 4.916983 6.925731 6.014430 4.911442 4.844896 48 H 3.563079 5.188437 4.586210 4.420223 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678824828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134761914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000008 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 367. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000190 -0.000003017 -0.000001911 2 9 -0.000000541 -0.000001580 -0.000000910 3 9 0.000002066 0.000002642 0.000001327 4 8 0.000000620 0.000000744 0.000000382 5 7 -0.000001924 0.000000722 0.000000736 6 7 -0.000002259 0.000001435 0.000001390 7 7 -0.000002987 0.000002166 0.000001878 8 7 0.000000498 -0.000000916 -0.000000611 9 7 0.000000160 0.000001948 0.000001261 10 6 -0.000002690 0.000002222 0.000001961 11 6 -0.000002381 0.000001221 0.000001076 12 6 -0.000001441 -0.000000325 0.000000051 13 6 0.000000132 -0.000000215 -0.000000113 14 6 0.000000751 -0.000001311 -0.000000965 15 6 0.000002309 -0.000001174 -0.000001172 16 6 0.000000309 -0.000001566 -0.000001109 17 6 -0.000000346 -0.000002551 -0.000001528 18 6 -0.000000003 -0.000001379 -0.000000921 19 6 -0.000000043 0.000001479 0.000000753 20 6 0.000000030 -0.000000684 -0.000000453 21 6 -0.000000670 -0.000001077 -0.000000487 22 6 -0.000000632 -0.000000400 -0.000000146 23 6 0.000000138 0.000000668 0.000000439 24 6 0.000000794 0.000001083 0.000000636 25 6 0.000000797 0.000000393 0.000000137 26 6 0.000000506 0.000000188 0.000000024 27 6 0.000001153 0.000001268 0.000000606 28 6 0.000001548 0.000001570 0.000000684 29 6 0.000001098 0.000000863 0.000000380 30 6 0.000000435 -0.000000209 -0.000000228 31 6 0.000000215 -0.000000544 -0.000000388 32 1 -0.000002985 0.000003048 0.000002506 33 1 -0.000002270 0.000000668 0.000000894 34 1 0.000000528 0.000000485 0.000000163 35 1 0.000000360 -0.000001990 -0.000001321 36 1 -0.000000712 -0.000003149 -0.000001885 37 1 -0.000001307 -0.000001884 -0.000000970 38 1 -0.000001241 -0.000000680 -0.000000233 39 1 0.000001360 0.000001936 0.000000973 40 1 0.000001327 0.000000702 0.000000200 41 1 0.000001460 0.000001844 0.000000915 42 1 0.000001371 0.000001146 0.000000481 43 1 0.000000162 -0.000000814 -0.000000550 44 1 -0.000001817 -0.000001014 -0.000000314 45 1 -0.000001714 -0.000000655 -0.000000088 46 1 0.000002705 -0.000000428 -0.000000760 47 1 0.000002726 -0.000001920 -0.000001714 48 1 0.000002596 -0.000000957 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000021 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= 5.00D-12 DEPred=-2.25D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.32005119D-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= 2.44355829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 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0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.549094D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706260 2 9 0 -2.014387 10.796723 2.824219 3 9 0 2.463627 9.476464 0.054186 4 8 0 1.049203 8.394200 4.507265 5 7 0 1.083071 11.159938 5.095575 6 7 0 2.108601 10.875450 5.924762 7 7 0 2.701078 12.489781 4.454107 8 7 0 -0.529424 7.361506 6.476581 9 7 0 3.815009 4.264366 11.912642 10 6 0 3.051121 11.699766 5.501940 11 6 0 1.454293 12.114811 4.224516 12 6 0 -0.144479 10.404091 5.144574 13 6 0 -0.084112 9.167657 4.204790 14 6 0 -1.387662 8.321993 4.372564 15 6 0 -1.376615 7.099730 3.447346 16 6 0 -1.519677 7.874212 5.800050 17 6 0 -2.201421 7.296693 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016116 4.736574 11.211094 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089860 6.417336 10.052411 22 6 0 0.857272 5.852908 10.892009 23 6 0 2.034555 5.316118 10.349396 24 6 0 2.251895 5.351149 8.964620 25 6 0 1.295185 5.914883 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203583 9.323561 2.033318 28 6 0 1.350477 9.800568 0.738704 29 6 0 0.394060 10.599757 0.128396 30 6 0 -0.749456 10.926331 0.851612 31 6 0 -0.894099 10.448237 2.145014 32 1 0 4.024326 11.735867 5.972653 33 1 0 0.793145 12.501549 3.462183 34 1 0 0.850100 7.942045 5.352279 35 1 0 -2.242519 8.956707 4.125369 36 1 0 -2.739553 7.104372 8.979587 37 1 0 -0.985699 6.851875 10.484630 38 1 0 0.697482 5.832462 11.965092 39 1 0 3.163885 4.934794 8.549111 40 1 0 1.454614 5.937152 7.061527 41 1 0 1.972563 8.706198 2.480957 42 1 0 0.543253 10.955750 -0.885255 43 1 0 -1.529952 11.547877 0.425552 44 1 0 -0.974891 11.057117 4.874051 45 1 0 -0.276506 10.078924 6.177710 46 1 0 -0.498339 6.482906 3.651042 47 1 0 -2.273700 6.494708 3.601349 48 1 0 -1.346470 7.412728 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622002 4.241503 4.796019 0.000000 5 N 5.414214 3.858139 5.491414 2.827820 0.000000 6 N 5.917871 5.159321 6.045400 3.047659 1.349146 7 N 7.604115 5.268643 5.338143 4.416481 2.190414 8 N 2.553794 5.229300 7.394495 2.727036 4.351483 9 N 9.344855 12.619547 13.023639 8.918790 10.073966 10 C 7.198373 5.800436 5.913226 3.990466 2.080810 11 C 6.559032 3.966098 5.036991 3.753264 1.344743 12 C 4.052480 3.005789 5.794373 2.422953 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744800 3.802998 5.648881 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250480 17 C 1.714943 6.302278 9.520393 4.940309 5.874671 18 C 2.541743 6.310382 8.754560 4.026057 5.293262 19 C 8.184123 11.505261 12.134595 7.885955 9.077215 20 C 3.979970 7.583787 9.424358 4.683585 5.987949 21 C 4.700469 8.667733 10.763041 5.996173 6.959760 22 C 6.075080 9.888224 11.539885 6.874588 7.862201 23 C 6.759611 10.151811 11.112332 6.676526 7.915693 24 C 6.290315 9.249863 9.821349 5.529434 7.076560 25 C 4.973016 7.936097 8.907126 4.400255 6.065385 26 C 5.254807 2.375982 3.627868 2.357661 2.958245 27 C 6.423556 3.626439 2.351181 2.647255 3.572706 28 C 7.602492 4.082157 1.346369 4.033694 4.571840 29 C 7.848441 3.620342 2.355929 4.946533 5.045930 30 C 6.926564 2.346919 3.614125 4.796943 4.628602 31 C 5.593919 1.355657 4.073110 3.684525 3.622366 32 H 7.993134 6.874641 6.524487 4.708020 3.122810 33 H 6.729307 3.345993 4.853462 4.245949 2.133530 34 H 4.077173 4.769230 5.746973 0.978843 3.236512 35 H 2.858950 2.265104 6.244396 3.361204 4.105494 36 H 2.451056 7.214421 10.600126 6.001666 6.793056 37 H 4.426902 8.677669 11.295153 6.499884 7.202856 38 H 6.776670 10.749590 12.580449 7.893376 8.701778 39 H 7.115666 9.692838 9.658202 5.725023 7.416813 40 H 4.911203 7.321487 7.915027 3.567309 5.592898 41 H 6.561677 4.514852 2.593004 2.248524 3.694356 42 H 8.887261 4.508549 2.599745 5.991394 6.008613 43 H 7.368478 2.559788 4.514127 5.766984 5.365399 44 H 4.108798 2.313043 6.128047 3.364909 2.072402 45 H 3.472713 3.844654 6.735639 2.717754 2.046474 46 H 4.221843 4.646617 5.538230 2.604045 5.144139 47 H 3.518539 4.379327 6.626877 3.933249 5.938434 48 H 4.646056 3.475215 4.927552 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428486 6.389504 0.000000 9 N 9.081463 11.159213 7.616898 0.000000 10 C 1.321597 1.358164 5.708829 9.847121 0.000000 11 C 2.203400 1.322040 5.621463 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268463 4.342344 2.936242 9.932592 4.233658 14 C 4.599273 5.839084 2.466981 10.019226 5.691013 15 C 5.704418 6.833286 3.156347 10.327318 6.707200 16 C 4.710349 6.397642 1.304286 8.879957 5.967908 17 C 5.995935 8.001187 2.305011 7.760187 7.316403 18 C 5.206641 7.320436 1.376170 6.856126 6.510829 19 C 8.151975 10.289234 6.471223 1.163349 9.004538 20 C 5.574082 7.803848 2.454857 5.389471 6.796506 21 C 6.461076 8.718081 3.724410 4.831536 7.647000 22 C 7.173932 9.428377 4.867730 3.509040 8.249337 23 C 7.105565 9.309142 5.075066 2.592284 8.079740 24 C 6.307074 8.456156 4.238822 3.509310 7.275566 25 C 5.490950 7.664788 2.858260 4.832212 6.593710 26 C 3.957331 4.230382 4.394374 11.253221 4.541367 27 C 4.286112 4.257660 5.157089 11.402458 4.592504 28 C 5.350264 4.781236 6.512011 12.711426 5.402552 29 C 6.050910 5.254170 7.185997 13.809726 6.094668 30 C 5.823052 5.227671 6.663083 13.695346 6.055423 31 C 4.846154 4.735516 5.331357 12.482889 5.329169 32 H 2.100622 2.150663 6.334479 9.547283 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146733 34 H 3.242904 4.991466 1.871942 8.084205 4.357448 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859853 8.892866 3.349004 7.722093 8.169674 37 H 6.823214 9.041324 4.066002 5.637483 8.038978 38 H 7.994284 10.234705 5.828124 3.490079 9.040863 39 H 6.579683 8.605875 4.881070 3.490957 7.420432 40 H 5.109474 7.161653 2.511445 5.648274 6.179714 41 H 4.072340 4.328921 4.902362 10.586839 4.387605 42 H 6.988068 5.959718 8.262315 14.807605 6.902117 43 H 6.628162 5.917606 7.425747 14.614081 6.839519 44 H 3.262655 3.967572 4.052663 10.891573 4.125047 45 H 2.527286 4.201077 2.745479 9.134497 3.762565 46 H 5.591099 6.853009 2.959151 9.580237 6.575722 47 H 6.617682 7.836870 3.472866 10.541556 7.684960 48 H 6.028995 6.810041 4.157533 11.270979 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953152 2.505734 1.501883 2.481029 17 C 7.162694 4.732636 4.781314 3.914690 4.691844 18 C 6.619400 4.331688 4.226575 3.661960 4.345279 19 C 10.280562 8.883286 8.850661 8.888981 9.228021 20 C 7.320890 5.299320 5.225562 4.916104 5.463687 21 C 8.295179 6.323295 6.462117 6.129655 6.763748 22 C 9.166424 7.399309 7.522809 7.323884 7.871965 23 C 9.169138 7.597751 7.555083 7.514611 7.902889 24 C 8.297704 6.772561 6.532889 6.569572 6.831101 25 C 7.331448 5.582431 5.284253 5.209782 5.523502 26 C 3.187094 2.502824 1.520208 2.534755 3.001396 27 C 3.557427 3.558754 2.529378 3.631771 3.688132 28 C 4.185378 4.691570 3.804257 4.784195 4.697690 29 C 4.494183 5.048798 4.347016 5.135728 5.138181 30 C 4.200652 4.366722 3.844402 4.425719 4.666266 31 C 3.552005 3.092126 2.557077 3.118733 3.625105 32 H 3.131238 4.454018 5.157548 6.595789 7.552556 33 H 1.080664 2.847615 3.526455 4.801395 5.821317 34 H 4.364502 2.663456 1.921355 2.472201 3.049020 35 H 4.863114 2.745082 2.170145 1.093045 2.158209 36 H 8.081061 5.685937 5.840137 4.953269 5.697659 37 H 8.534700 6.468546 6.753673 6.299220 7.052491 38 H 9.997860 8.253978 8.482729 8.257849 8.857756 39 H 8.554384 7.242192 6.880387 7.045086 7.164573 40 H 6.797949 5.117162 4.578731 4.582196 4.736006 41 H 3.863579 3.802573 2.722949 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109518 43 H 4.864078 5.049451 4.694523 5.099557 5.379662 44 H 2.727920 1.090509 2.193503 2.811186 4.225846 45 H 3.309905 1.091116 2.181705 2.753184 4.188165 46 H 5.988322 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403200 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717153 1.402991 26 C 3.850545 6.217401 5.715612 10.202075 6.705110 27 C 4.868781 7.214312 6.515926 10.419083 7.308474 28 C 6.129099 8.515566 7.875228 11.751142 8.693059 29 C 6.577131 8.977058 8.523976 12.809305 9.494952 30 C 5.864786 8.201891 7.933825 12.641657 9.044855 31 C 4.514005 6.830161 6.574581 11.406431 7.713091 32 H 6.758561 7.926616 7.031001 8.800446 7.105327 33 H 5.676885 7.564095 7.156317 11.192947 8.008629 34 H 2.412663 4.131636 3.108426 7.020853 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409762 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236283 9.646876 6.839745 42 H 7.644924 10.048576 9.603941 13.824429 10.567569 43 H 6.510081 8.765703 8.639048 13.542101 9.826072 44 H 3.359338 5.080125 4.953223 9.799771 6.063435 45 H 2.559073 3.872513 3.486175 8.044689 4.415598 46 H 2.756284 4.797769 4.168816 8.517949 5.050224 47 H 2.702937 4.532671 4.420991 9.432995 5.596840 48 H 3.435155 5.726842 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999666 8.949208 7.849420 6.649557 27 C 8.626992 9.520598 9.268618 8.057417 6.989160 28 C 10.013289 10.904902 10.627496 9.395509 8.354347 29 C 10.780208 11.772957 11.622260 10.444056 9.319502 30 C 10.267463 11.363572 11.376868 10.291340 9.073665 31 C 8.911896 10.034654 10.110764 9.076597 7.823984 32 H 7.864968 8.296958 8.020489 7.270352 6.782653 33 H 9.012683 9.970499 10.030216 9.139639 8.090986 34 H 5.029861 5.920571 5.767981 4.661200 3.470825 35 H 6.797953 8.064099 8.383660 7.524504 6.151329 36 H 2.940041 4.261534 5.278858 5.290422 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174313 8.951589 8.567895 7.305633 6.341100 42 H 11.858776 12.839064 12.658863 11.460849 10.359849 43 H 11.003305 12.152293 12.248397 11.207921 9.956677 44 H 7.009012 8.164339 8.485001 7.726770 6.498034 45 H 5.334358 6.431896 6.740052 6.042478 4.861825 46 H 6.414724 7.393659 7.255681 6.089235 4.861911 47 H 6.811119 7.960441 8.092359 7.110093 5.798273 48 H 7.818086 8.910454 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412410 6.187817 6.973157 7.047653 33 H 3.029301 3.508522 3.875985 3.858785 3.417018 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271819 8.289980 9.586969 10.019023 9.199556 37 H 8.272375 9.073416 10.446798 11.099638 10.461934 38 H 9.975286 10.539642 11.924934 12.764268 12.310588 39 H 8.075290 8.096890 9.379055 10.520085 10.510197 40 H 5.840315 6.067427 7.410460 8.422171 8.265160 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960287 4.030874 45 H 3.453172 4.465112 5.683955 6.108611 5.413788 46 H 3.330036 3.685497 4.786095 5.491254 5.257746 47 H 4.009213 4.748961 5.679622 6.002481 5.433568 48 H 2.665093 3.207621 3.966948 4.283550 3.885963 31 32 33 34 35 31 C 0.000000 32 H 6.363939 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985345 4.936070 0.000000 35 H 2.822181 7.099968 4.713914 3.478381 0.000000 36 H 7.829337 8.731693 8.488299 5.171524 5.219350 37 H 9.082478 8.325364 9.186832 5.558746 6.815432 38 H 10.966879 9.045851 10.806727 6.942833 8.936765 39 H 9.374313 7.323462 9.420883 4.961542 8.060675 40 H 7.073786 6.435384 7.515593 2.703066 5.604242 41 H 3.371247 5.057724 4.093717 3.176215 4.531419 42 H 3.392062 7.730288 4.620839 6.934219 6.071495 43 H 2.137771 7.852113 3.940482 6.552809 4.572807 44 H 2.797303 5.163313 2.684345 3.641835 2.564981 45 H 4.096395 4.613531 3.793066 2.552808 3.055598 46 H 4.260117 7.310128 6.158544 2.615642 3.063795 47 H 4.433352 8.529828 6.745892 3.862469 2.517341 48 H 3.079643 7.765028 5.621508 3.717314 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726965 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732046 9.991647 7.243289 5.377500 42 H 11.087156 12.184161 13.834858 11.494646 9.442894 43 H 9.714905 11.114572 13.068604 11.478553 9.188255 44 H 5.966041 7.011617 8.965306 8.253385 6.074667 45 H 4.771276 5.428293 7.243955 6.627361 4.575171 46 H 5.814005 6.860874 8.424755 6.308694 3.967780 47 H 5.432693 7.011853 8.900488 7.515385 5.117033 48 H 6.732079 8.111645 9.907445 8.018077 5.634633 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956898 4.509776 0.000000 45 H 4.539677 7.164238 6.067641 1.773169 0.000000 46 H 3.523845 6.455171 6.092778 4.758808 4.400524 47 H 4.916983 6.925730 6.014430 4.911441 4.844897 48 H 3.563078 5.188437 4.586210 4.420223 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677782972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133720087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000002 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3080 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3208 2678. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000182 -0.000003025 -0.000001896 2 9 -0.000000505 -0.000001591 -0.000000914 3 9 0.000002099 0.000002641 0.000001309 4 8 0.000000633 0.000000735 0.000000400 5 7 -0.000002079 0.000000680 0.000000792 6 7 -0.000002255 0.000001430 0.000001337 7 7 -0.000002859 0.000002166 0.000001883 8 7 0.000000456 -0.000000872 -0.000000695 9 7 0.000000190 0.000001942 0.000001283 10 6 -0.000002701 0.000002312 0.000001922 11 6 -0.000002282 0.000001161 0.000001168 12 6 -0.000001465 -0.000000368 0.000000027 13 6 0.000000113 -0.000000173 -0.000000127 14 6 0.000000763 -0.000001284 -0.000000945 15 6 0.000002296 -0.000001161 -0.000001151 16 6 0.000000342 -0.000001617 -0.000001108 17 6 -0.000000393 -0.000002551 -0.000001549 18 6 -0.000000013 -0.000001385 -0.000000872 19 6 -0.000000205 0.000001570 0.000000613 20 6 0.000000027 -0.000000678 -0.000000460 21 6 -0.000000681 -0.000001091 -0.000000438 22 6 -0.000000500 -0.000000463 -0.000000197 23 6 0.000000200 0.000000632 0.000000505 24 6 0.000000779 0.000001077 0.000000779 25 6 0.000000851 0.000000372 0.000000117 26 6 0.000000501 0.000000184 0.000000022 27 6 0.000001170 0.000001260 0.000000600 28 6 0.000001505 0.000001575 0.000000715 29 6 0.000001112 0.000000870 0.000000357 30 6 0.000000443 -0.000000215 -0.000000215 31 6 0.000000166 -0.000000538 -0.000000378 32 1 -0.000003006 0.000003046 0.000002480 33 1 -0.000002292 0.000000685 0.000000867 34 1 0.000000553 0.000000473 0.000000174 35 1 0.000000359 -0.000001980 -0.000001327 36 1 -0.000000706 -0.000003145 -0.000001876 37 1 -0.000001314 -0.000001875 -0.000000975 38 1 -0.000001255 -0.000000666 -0.000000251 39 1 0.000001338 0.000001949 0.000000961 40 1 0.000001318 0.000000707 0.000000189 41 1 0.000001457 0.000001847 0.000000912 42 1 0.000001371 0.000001150 0.000000483 43 1 0.000000160 -0.000000813 -0.000000547 44 1 -0.000001832 -0.000001018 -0.000000323 45 1 -0.000001708 -0.000000643 -0.000000090 46 1 0.000002707 -0.000000428 -0.000000762 47 1 0.000002730 -0.000001924 -0.000001719 48 1 0.000002596 -0.000000958 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001347 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 0.000000031 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 Trust test= 0.00D+00 RLast= 9.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.88626563D-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= 2.44355830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25110 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00747 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28371 D6 -0.82667 0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 -0.00000 -0.00000 -1.55461 D15 2.58913 0.00000 0.00000 -0.00000 -0.00000 2.58913 D16 0.54023 -0.00000 0.00000 -0.00000 -0.00000 0.54023 D17 1.47953 0.00000 0.00000 -0.00000 -0.00000 1.47952 D18 -0.65992 0.00000 0.00000 -0.00000 -0.00000 -0.65993 D19 -2.70882 -0.00000 0.00000 -0.00000 -0.00000 -2.70883 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.274913D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995458 7.984236 6.706256 2 9 0 -2.014388 10.796724 2.824220 3 9 0 2.463625 9.476469 0.054186 4 8 0 1.049201 8.394197 4.507263 5 7 0 1.083073 11.159932 5.095579 6 7 0 2.108600 10.875440 5.924767 7 7 0 2.701086 12.489769 4.454114 8 7 0 -0.529426 7.361505 6.476579 9 7 0 3.815015 4.264384 11.912644 10 6 0 3.051124 11.699752 5.501948 11 6 0 1.454300 12.114804 4.224520 12 6 0 -0.144479 10.404088 5.144575 13 6 0 -0.084113 9.167655 4.204789 14 6 0 -1.387664 8.321992 4.372562 15 6 0 -1.376619 7.099730 3.447342 16 6 0 -1.519679 7.874209 5.800048 17 6 0 -2.201424 7.296687 8.061917 18 6 0 -0.888166 7.035726 7.764608 19 6 0 3.016120 4.736587 11.211094 20 6 0 0.111775 6.450668 8.664171 21 6 0 -0.089859 6.417340 10.052409 22 6 0 0.857274 5.852916 10.892009 23 6 0 2.034558 5.316127 10.349396 24 6 0 2.251897 5.351154 8.964621 25 6 0 1.295186 5.914885 8.134209 26 6 0 0.062796 9.644541 2.768812 27 6 0 1.203581 9.323562 2.033316 28 6 0 1.350475 9.800572 0.738704 29 6 0 0.394059 10.599763 0.128397 30 6 0 -0.749457 10.926335 0.851613 31 6 0 -0.894101 10.448239 2.145015 32 1 0 4.024328 11.735849 5.972662 33 1 0 0.793155 12.501544 3.462186 34 1 0 0.850098 7.942043 5.352277 35 1 0 -2.242521 8.956706 4.125368 36 1 0 -2.739555 7.104365 8.979583 37 1 0 -0.985699 6.851878 10.484629 38 1 0 0.697484 5.832473 11.965092 39 1 0 3.163887 4.934800 8.549112 40 1 0 1.454614 5.937151 7.061526 41 1 0 1.972561 8.706198 2.480955 42 1 0 0.543253 10.955758 -0.885253 43 1 0 -1.529953 11.547883 0.425555 44 1 0 -0.974889 11.057116 4.874051 45 1 0 -0.276509 10.078920 6.177709 46 1 0 -0.498343 6.482905 3.651037 47 1 0 -2.273704 6.494708 3.601345 48 1 0 -1.346473 7.412729 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414216 3.858141 5.491413 2.827817 0.000000 6 N 5.917870 5.159324 6.045403 3.047657 1.349146 7 N 7.604117 5.268649 5.338140 4.416476 2.190414 8 N 2.553794 5.229299 7.394495 2.727036 4.351478 9 N 9.344855 12.619542 13.023637 8.918787 10.073950 10 C 7.198373 5.800440 5.913228 3.990462 2.080810 11 C 6.559036 3.966103 5.036988 3.753260 1.344743 12 C 4.052482 3.005789 5.794372 2.422953 1.442423 13 C 4.016684 2.878506 4.879943 1.405037 2.474873 14 C 2.853982 2.985706 5.900307 2.441653 3.831605 15 C 3.744798 3.802998 5.648882 2.946808 5.025137 16 C 1.735294 4.200164 7.172788 2.922469 4.250479 17 C 1.714943 6.302278 9.520394 4.940309 5.874669 18 C 2.541743 6.310381 8.754561 4.026056 5.293257 19 C 8.184123 11.505256 12.134593 7.885952 9.077200 20 C 3.979970 7.583785 9.424358 4.683584 5.987941 21 C 4.700469 8.667729 10.763040 5.996172 6.959750 22 C 6.075080 9.888220 11.539883 6.874586 7.862188 23 C 6.759611 10.151807 11.112331 6.676524 7.915679 24 C 6.290315 9.249861 9.821349 5.529433 7.076548 25 C 4.973016 7.936095 8.907126 4.400254 6.065375 26 C 5.254808 2.375982 3.627868 2.357661 2.958246 27 C 6.423557 3.626439 2.351181 2.647256 3.572706 28 C 7.602493 4.082157 1.346369 4.033695 4.571841 29 C 7.848442 3.620342 2.355929 4.946533 5.045931 30 C 6.926565 2.346919 3.614125 4.796943 4.628604 31 C 5.593920 1.355657 4.073110 3.684525 3.622368 32 H 7.993132 6.874645 6.524490 4.708016 3.122810 33 H 6.729313 3.345999 4.853455 4.245945 2.133529 34 H 4.077173 4.769230 5.746973 0.978843 3.236507 35 H 2.858950 2.265104 6.244397 3.361204 4.105495 36 H 2.451056 7.214421 10.600127 6.001666 6.793055 37 H 4.426902 8.677664 11.295152 6.499882 7.202847 38 H 6.776670 10.749585 12.580447 7.893374 8.701764 39 H 7.115666 9.692836 9.658203 5.725021 7.416801 40 H 4.911203 7.321487 7.915029 3.567309 5.592891 41 H 6.561678 4.514852 2.593004 2.248525 3.694355 42 H 8.887262 4.508549 2.599745 5.991394 6.008614 43 H 7.368479 2.559788 4.514127 5.766984 5.365401 44 H 4.108803 2.313043 6.128044 3.364909 2.072402 45 H 3.472714 3.844653 6.735639 2.717755 2.046474 46 H 4.221842 4.646617 5.538232 2.604045 5.144138 47 H 3.518537 4.379327 6.626879 3.933249 5.938434 48 H 4.646055 3.475215 4.927554 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428478 6.389497 0.000000 9 N 9.081441 11.159187 7.616897 0.000000 10 C 1.321597 1.358164 5.708821 9.847093 0.000000 11 C 2.203400 1.322040 5.621458 11.238741 2.086609 12 C 2.430481 3.595003 3.343611 9.958931 3.466748 13 C 3.268463 4.342343 2.936241 9.932587 4.233657 14 C 4.599271 5.839083 2.466981 10.019226 5.691012 15 C 5.704417 6.833285 3.156349 10.327322 6.707199 16 C 4.710345 6.397640 1.304286 8.879956 5.967905 17 C 5.995931 8.001184 2.305011 7.760186 7.316398 18 C 5.206632 7.320429 1.376170 6.856125 6.510820 19 C 8.151954 10.289211 6.471223 1.163349 9.004512 20 C 5.574069 7.803836 2.454857 5.389471 6.796492 21 C 6.461061 8.718067 3.724410 4.831535 7.646983 22 C 7.173914 9.428359 4.867730 3.509040 8.249317 23 C 7.105546 9.309122 5.075066 2.592283 8.079717 24 C 6.307057 8.456137 4.238822 3.509309 7.275545 25 C 5.490936 7.664774 2.858261 4.832211 6.593694 26 C 3.957333 4.230383 4.394374 11.253217 4.541369 27 C 4.286114 4.257658 5.157088 11.402455 4.592505 28 C 5.350267 4.781235 6.512011 12.711423 5.402554 29 C 6.050914 5.254172 7.185997 13.809722 6.094672 30 C 5.823055 5.227675 6.663082 13.695342 6.055428 31 C 4.846157 4.735520 5.331357 12.482884 5.329173 32 H 2.100622 2.150663 6.334469 9.547250 1.081666 33 H 3.230931 2.150410 6.103752 12.181653 3.146732 34 H 3.242899 4.991460 1.871942 8.084202 4.357442 35 H 5.084450 6.085217 3.317764 10.924893 6.118983 36 H 6.859848 8.892864 3.349004 7.722093 8.169670 37 H 6.823201 9.041311 4.066001 5.637482 8.038963 38 H 7.994266 10.234686 5.828123 3.490078 9.040841 39 H 6.579667 8.605855 4.881070 3.490956 7.420411 40 H 5.109463 7.161640 2.511446 5.648273 6.179701 41 H 4.072341 4.328917 4.902362 10.586837 4.387604 42 H 6.988071 5.959721 8.262316 14.807602 6.902121 43 H 6.628166 5.917612 7.425746 14.614077 6.839524 44 H 3.262655 3.967573 4.052663 10.891565 4.125048 45 H 2.527285 4.201077 2.745475 9.134488 3.762565 46 H 5.591097 6.853006 2.959154 9.580242 6.575719 47 H 6.617680 7.836869 3.472868 10.541562 7.684958 48 H 6.028995 6.810041 4.157535 11.270983 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324574 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532996 0.000000 16 C 5.413823 2.953152 2.505734 1.501883 2.481029 17 C 7.162693 4.732636 4.781314 3.914690 4.691844 18 C 6.619395 4.331686 4.226574 3.661960 4.345281 19 C 10.280544 8.883277 8.850657 8.888980 9.228025 20 C 7.320881 5.299316 5.225560 4.916104 5.463690 21 C 8.295168 6.323289 6.462115 6.129654 6.763750 22 C 9.166410 7.399302 7.522806 7.323883 7.871968 23 C 9.169123 7.597744 7.555080 7.514611 7.902893 24 C 8.297690 6.772555 6.532887 6.569572 6.831106 25 C 7.331437 5.582427 5.284252 5.209782 5.523506 26 C 3.187094 2.502823 1.520208 2.534755 3.001397 27 C 3.557424 3.558754 2.529378 3.631771 3.688133 28 C 4.185376 4.691569 3.804257 4.784196 4.697692 29 C 4.494184 5.048797 4.347016 5.135729 5.138183 30 C 4.200655 4.366722 3.844402 4.425719 4.666266 31 C 3.552009 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157547 6.595787 7.552554 33 H 1.080664 2.847615 3.526454 4.801397 5.821317 34 H 4.364496 2.663454 1.921355 2.472201 3.049022 35 H 4.863116 2.745082 2.170145 1.093045 2.158209 36 H 8.081061 5.685937 5.840137 4.953269 5.697658 37 H 8.534690 6.468541 6.753670 6.299220 7.052492 38 H 9.997845 8.253970 8.482726 8.257848 8.857759 39 H 8.554369 7.242186 6.880385 7.045087 7.164577 40 H 6.797940 5.117160 4.578731 4.582197 4.736010 41 H 3.863575 3.802573 2.722950 3.875165 3.838183 42 H 5.318193 6.093942 5.431337 6.189489 6.109520 43 H 4.864083 5.049450 4.694523 5.099557 5.379663 44 H 2.727921 1.090509 2.193503 2.811188 4.225847 45 H 3.309905 1.091116 2.181705 2.753183 4.188164 46 H 5.988320 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172283 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726420 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716930 3.032164 2.500746 3.716798 1.403201 22 C 5.971901 4.410162 3.771769 2.451249 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717153 1.402991 26 C 3.850545 6.217401 5.715612 10.202072 6.705109 27 C 4.868781 7.214312 6.515926 10.419081 7.308474 28 C 6.129100 8.515567 7.875228 11.751139 8.693059 29 C 6.577131 8.977058 8.523976 12.809302 9.494952 30 C 5.864786 8.201892 7.933824 12.641653 9.044853 31 C 4.514005 6.830161 6.574580 11.406427 7.713090 32 H 6.758556 7.926609 7.030990 8.800416 7.105310 33 H 5.676886 7.564097 7.156314 11.192931 8.008622 34 H 2.412663 4.131636 3.108426 7.020850 3.706476 35 H 2.121050 4.272443 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236283 9.646874 6.839745 42 H 7.644925 10.048577 9.603941 13.824426 10.567568 43 H 6.510081 8.765704 8.639047 13.542097 9.826071 44 H 3.359340 5.080128 4.953223 9.799763 6.063433 45 H 2.559072 3.872513 3.486172 8.044681 4.415594 46 H 2.756284 4.797769 4.168817 8.517954 5.050228 47 H 2.702937 4.532670 4.420993 9.433002 5.596844 48 H 3.435155 5.726842 5.396894 10.189287 6.502797 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410858 1.386604 0.000000 26 C 7.967994 8.999664 8.949205 7.849419 6.649557 27 C 8.626990 9.520596 9.268616 8.057417 6.989160 28 C 10.013288 10.904900 10.627494 9.395509 8.354347 29 C 10.780207 11.772954 11.622257 10.444055 9.319502 30 C 10.267461 11.363569 11.376865 10.291338 9.073665 31 C 8.911893 10.034650 10.110761 9.076596 7.823983 32 H 7.864949 8.296934 8.020463 7.270327 6.782634 33 H 9.012674 9.970488 10.030203 9.139627 8.090977 34 H 5.029859 5.920569 5.767979 4.661198 3.470824 35 H 6.797952 8.064097 8.383660 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951587 8.567894 7.305633 6.341100 42 H 11.858774 12.839061 12.658861 11.460848 10.359850 43 H 11.003302 12.152290 12.248393 11.207920 9.956677 44 H 7.009008 8.164333 8.484995 7.726766 6.498031 45 H 5.334352 6.431889 6.740045 6.042473 4.861821 46 H 6.414727 7.393663 7.255686 6.089240 4.861916 47 H 6.811123 7.960446 8.092365 7.110099 5.798278 48 H 7.818088 8.910457 8.888926 7.764458 6.488297 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412411 6.187820 6.973162 7.047658 33 H 3.029300 3.508517 3.875980 3.858782 3.417020 34 H 3.192591 3.612346 4.998956 5.878806 5.632100 35 H 2.761856 4.048071 5.009115 5.062308 4.101969 36 H 7.271819 8.289981 9.586969 10.019024 9.199557 37 H 8.272372 9.073414 10.446796 11.099635 10.461930 38 H 9.975282 10.539639 11.924932 12.764265 12.310584 39 H 8.075289 8.096889 9.379055 10.520084 10.510196 40 H 5.840316 6.067428 7.410461 8.422173 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977526 4.907883 4.960284 4.030872 45 H 3.453172 4.465112 5.683955 6.108610 5.413787 46 H 3.330036 3.685498 4.786097 5.491255 5.257746 47 H 4.009214 4.748962 5.679624 6.002483 5.433569 48 H 2.665094 3.207622 3.966950 4.283552 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363943 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985337 4.936065 0.000000 35 H 2.822181 7.099967 4.713917 3.478382 0.000000 36 H 7.829337 8.731686 8.488301 5.171525 5.219350 37 H 9.082475 8.325346 9.186824 5.558745 6.815431 38 H 10.966875 9.045825 10.806714 6.942831 8.936763 39 H 9.374312 7.323436 9.420870 4.961540 8.060675 40 H 7.073786 6.435368 7.515586 2.703065 5.604243 41 H 3.371247 5.057723 4.093711 3.176216 4.531420 42 H 3.392062 7.730293 4.620837 6.934220 6.071496 43 H 2.137771 7.852119 3.940486 6.552809 4.572807 44 H 2.797301 5.163313 2.684346 3.641834 2.564983 45 H 4.096394 4.613531 3.793067 2.552808 3.055597 46 H 4.260117 7.310125 6.158543 2.615644 3.063795 47 H 4.433352 8.529826 6.745893 3.862471 2.517341 48 H 3.079644 7.765027 5.621508 3.717316 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307885 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732044 9.991645 7.243289 5.377501 42 H 11.087157 12.184159 13.834854 11.494646 9.442896 43 H 9.714905 11.114568 13.068599 11.478552 9.188256 44 H 5.966044 7.011614 8.965299 8.253380 6.074666 45 H 4.771276 5.428287 7.243947 6.627356 4.575169 46 H 5.814005 6.860877 8.424759 6.308700 3.967785 47 H 5.432693 7.011856 8.900493 7.515391 5.117038 48 H 6.732079 8.111646 9.907448 8.018082 5.634637 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465555 5.956895 4.509774 0.000000 45 H 4.539678 7.164237 6.067640 1.773169 0.000000 46 H 3.523846 6.455173 6.092779 4.758809 4.400523 47 H 4.916984 6.925732 6.014431 4.911443 4.844896 48 H 3.563079 5.188439 4.586212 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327074 0.0737510 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8681246897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8137183937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1156. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.55D-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 -0.000000230 -0.000003009 -0.000001878 2 9 -0.000000545 -0.000001577 -0.000000914 3 9 0.000002097 0.000002635 0.000001309 4 8 0.000000624 0.000000743 0.000000320 5 7 -0.000001992 0.000000711 0.000000800 6 7 -0.000002264 0.000001407 0.000001311 7 7 -0.000002867 0.000002192 0.000001872 8 7 0.000000472 -0.000000929 -0.000000564 9 7 0.000000079 0.000001981 0.000001198 10 6 -0.000002702 0.000002287 0.000001961 11 6 -0.000002402 0.000001138 0.000001156 12 6 -0.000001433 -0.000000332 0.000000048 13 6 0.000000125 -0.000000176 -0.000000136 14 6 0.000000789 -0.000001310 -0.000000986 15 6 0.000002298 -0.000001148 -0.000001152 16 6 0.000000333 -0.000001610 -0.000001090 17 6 -0.000000298 -0.000002548 -0.000001551 18 6 0.000000025 -0.000001400 -0.000000891 19 6 0.000000422 0.000001220 0.000001142 20 6 0.000000025 -0.000000671 -0.000000461 21 6 -0.000000715 -0.000001025 -0.000000641 22 6 -0.000000900 -0.000000272 -0.000000053 23 6 0.000000006 0.000000731 0.000000365 24 6 0.000000812 0.000001109 0.000000298 25 6 0.000000664 0.000000455 0.000000112 26 6 0.000000523 0.000000171 0.000000039 27 6 0.000001166 0.000001270 0.000000590 28 6 0.000001463 0.000001597 0.000000727 29 6 0.000001136 0.000000848 0.000000369 30 6 0.000000458 -0.000000212 -0.000000234 31 6 0.000000196 -0.000000548 -0.000000399 32 1 -0.000002997 0.000003055 0.000002493 33 1 -0.000002294 0.000000694 0.000000869 34 1 0.000000541 0.000000447 0.000000211 35 1 0.000000352 -0.000001983 -0.000001323 36 1 -0.000000704 -0.000003144 -0.000001897 37 1 -0.000001279 -0.000001901 -0.000000968 38 1 -0.000001218 -0.000000698 -0.000000173 39 1 0.000001413 0.000001899 0.000000984 40 1 0.000001337 0.000000691 0.000000236 41 1 0.000001457 0.000001843 0.000000917 42 1 0.000001364 0.000001144 0.000000489 43 1 0.000000154 -0.000000814 -0.000000548 44 1 -0.000001816 -0.000001025 -0.000000313 45 1 -0.000001706 -0.000000621 -0.000000086 46 1 0.000002712 -0.000000429 -0.000000758 47 1 0.000002723 -0.000001930 -0.000001719 48 1 0.000002598 -0.000000957 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000039 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 Trust test= 0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.26439808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.666266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706262 2 9 0 -2.014386 10.796720 2.824219 3 9 0 2.463633 9.476468 0.054191 4 8 0 1.049205 8.394199 4.507267 5 7 0 1.083068 11.159942 5.095572 6 7 0 2.108606 10.875454 5.924749 7 7 0 2.701065 12.489796 4.454099 8 7 0 -0.529424 7.361503 6.476582 9 7 0 3.815004 4.264357 11.912643 10 6 0 3.051120 11.699776 5.501925 11 6 0 1.454279 12.114822 4.224515 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084110 9.167655 4.204791 14 6 0 -1.387660 8.321992 4.372565 15 6 0 -1.376612 7.099728 3.447347 16 6 0 -1.519676 7.874211 5.800051 17 6 0 -2.201420 7.296697 8.061922 18 6 0 -0.888164 7.035729 7.764611 19 6 0 3.016112 4.736566 11.211094 20 6 0 0.111775 6.450666 8.664174 21 6 0 -0.089857 6.417342 10.052412 22 6 0 0.857274 5.852912 10.892011 23 6 0 2.034552 5.316112 10.349397 24 6 0 2.251888 5.351135 8.964620 25 6 0 1.295180 5.914872 8.134210 26 6 0 0.062800 9.644540 2.768814 27 6 0 1.203586 9.323562 2.033320 28 6 0 1.350481 9.800570 0.738707 29 6 0 0.394064 10.599759 0.128398 30 6 0 -0.749453 10.926330 0.851613 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024328 11.735879 5.972630 33 1 0 0.793123 12.501561 3.462190 34 1 0 0.850101 7.942043 5.352280 35 1 0 -2.242517 8.956704 4.125369 36 1 0 -2.739551 7.104378 8.979590 37 1 0 -0.985692 6.851888 10.484632 38 1 0 0.697487 5.832472 11.965094 39 1 0 3.163874 4.934773 8.549110 40 1 0 1.454605 5.937134 7.061526 41 1 0 1.972567 8.706200 2.480960 42 1 0 0.543259 10.955753 -0.885252 43 1 0 -1.529949 11.547876 0.425553 44 1 0 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6.302276 9.520393 4.940309 5.874671 18 C 2.541743 6.310381 8.754561 4.026057 5.293266 19 C 8.184123 11.505262 12.134595 7.885956 9.077226 20 C 3.979970 7.583787 9.424358 4.683585 5.987955 21 C 4.700469 8.667730 10.763038 5.996171 6.959761 22 C 6.075080 9.888222 11.539883 6.874586 7.862204 23 C 6.759611 10.151811 11.112333 6.676527 7.915702 24 C 6.290314 9.249866 9.821352 5.529438 7.076575 25 C 4.973015 7.936099 8.907129 4.400259 6.065399 26 C 5.254805 2.375982 3.627868 2.357661 2.958242 27 C 6.423556 3.626439 2.351181 2.647255 3.572702 28 C 7.602492 4.082157 1.346369 4.033694 4.571835 29 C 7.848440 3.620342 2.355929 4.946533 5.045924 30 C 6.926563 2.346919 3.614125 4.796943 4.628596 31 C 5.593917 1.355657 4.073110 3.684525 3.622361 32 H 7.993139 6.874633 6.524464 4.708022 3.122810 33 H 6.729297 3.345983 4.853478 4.245962 2.133529 34 H 4.077172 4.769231 5.746973 0.978843 3.236518 35 H 2.858950 2.265103 6.244397 3.361204 4.105493 36 H 2.451056 7.214419 10.600126 6.001665 6.793056 37 H 4.426902 8.677664 11.295148 6.499879 7.202851 38 H 6.776670 10.749587 12.580445 7.893373 8.701778 39 H 7.115666 9.692842 9.658208 5.725029 7.416833 40 H 4.911202 7.321492 7.915034 3.567318 5.592918 41 H 6.561677 4.514852 2.593004 2.248524 3.694354 42 H 8.887260 4.508548 2.599744 5.991393 6.008606 43 H 7.368477 2.559787 4.514127 5.766984 5.365392 44 H 4.108788 2.313045 6.128049 3.364909 2.072402 45 H 3.472712 3.844658 6.735636 2.717752 2.046475 46 H 4.221846 4.646617 5.538234 2.604044 5.144141 47 H 3.518544 4.379327 6.626880 3.933248 5.938435 48 H 4.646058 3.475215 4.927554 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389513 0.000000 9 N 9.081479 11.159238 7.616898 0.000000 10 C 1.321597 1.358164 5.708840 9.847146 0.000000 11 C 2.203400 1.322040 5.621469 11.238778 2.086609 12 C 2.430481 3.595003 3.343614 9.958943 3.466748 13 C 3.268460 4.342346 2.936242 9.932593 4.233657 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704417 6.833288 3.156346 10.327315 6.707200 16 C 4.710354 6.397645 1.304286 8.879957 5.967914 17 C 5.995943 8.001189 2.305011 7.760186 7.316411 18 C 5.206651 7.320444 1.376170 6.856126 6.510840 19 C 8.151991 10.289257 6.471223 1.163349 9.004562 20 C 5.574094 7.803861 2.454857 5.389471 6.796523 21 C 6.461084 8.718088 3.724409 4.831536 7.647011 22 C 7.173942 9.428388 4.867730 3.509041 8.249351 23 C 7.105580 9.309163 5.075066 2.592284 8.079762 24 C 6.307095 8.456184 4.238822 3.509310 7.275594 25 C 5.490970 7.664813 2.858260 4.832212 6.593736 26 C 3.957322 4.230379 4.394375 11.253222 4.541359 27 C 4.286099 4.257657 5.157089 11.402459 4.592492 28 C 5.350248 4.781228 6.512012 12.711426 5.402536 29 C 6.050896 5.254158 7.185997 13.809727 6.094651 30 C 5.823040 5.227657 6.663083 13.695347 6.055408 31 C 4.846146 4.735507 5.331357 12.482890 5.329158 32 H 2.100622 2.150663 6.334492 9.547314 1.081666 33 H 3.230931 2.150410 6.103760 12.181685 3.146732 34 H 3.242908 4.991478 1.871943 8.084206 4.357457 35 H 5.084451 6.085212 3.317764 10.924895 6.118982 36 H 6.859861 8.892868 3.349004 7.722093 8.169682 37 H 6.823217 9.041323 4.066000 5.637483 8.038982 38 H 7.994291 10.234712 5.828123 3.490079 9.040874 39 H 6.579708 8.605910 4.881070 3.490957 7.420466 40 H 5.109498 7.161683 2.511446 5.648274 6.179745 41 H 4.072327 4.328924 4.902362 10.586840 4.387596 42 H 6.988052 5.959705 8.262316 14.807606 6.902098 43 H 6.628151 5.917590 7.425747 14.614083 6.839504 44 H 3.262656 3.967570 4.052661 10.891573 4.125047 45 H 2.527289 4.201077 2.745480 9.134496 3.762567 46 H 5.591098 6.853015 2.959150 9.580233 6.575724 47 H 6.617683 7.836871 3.472865 10.541553 7.684961 48 H 6.028990 6.810040 4.157532 11.270976 6.880170 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413825 2.953151 2.505734 1.501883 2.481029 17 C 7.162692 4.732632 4.781312 3.914690 4.691845 18 C 6.619404 4.331687 4.226574 3.661960 4.345279 19 C 10.280577 8.883287 8.850661 8.888980 9.228019 20 C 7.320898 5.299320 5.225562 4.916104 5.463686 21 C 8.295180 6.323290 6.462115 6.129653 6.763747 22 C 9.166429 7.399306 7.522807 7.323883 7.871964 23 C 9.169152 7.597753 7.555084 7.514610 7.902887 24 C 8.297725 6.772566 6.532892 6.569572 6.831098 25 C 7.331466 5.582436 5.284256 5.209782 5.523499 26 C 3.187094 2.502823 1.520208 2.534756 3.001397 27 C 3.557431 3.558754 2.529378 3.631771 3.688134 28 C 4.185378 4.691569 3.804257 4.784196 4.697693 29 C 4.494179 5.048797 4.347016 5.135729 5.138183 30 C 4.200645 4.366722 3.844402 4.425719 4.666267 31 C 3.552000 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157546 6.595790 7.552556 33 H 1.080664 2.847614 3.526461 4.801396 5.821321 34 H 4.364512 2.663456 1.921355 2.472201 3.049019 35 H 4.863110 2.745082 2.170146 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697660 37 H 8.534694 6.468537 6.753668 6.299219 7.052491 38 H 9.997861 8.253972 8.482726 8.257848 8.857756 39 H 8.554411 7.242201 6.880392 7.045087 7.164568 40 H 6.797974 5.117172 4.578738 4.582197 4.736001 41 H 3.863587 3.802572 2.722949 3.875165 3.838184 42 H 5.318187 6.093943 5.431337 6.189489 6.109520 43 H 4.864068 5.049451 4.694523 5.099557 5.379663 44 H 2.727917 1.090509 2.193503 2.811183 4.225844 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988328 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403200 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148580 3.760436 2.481917 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868782 7.214312 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201890 7.933824 12.641658 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758568 7.926627 7.031016 8.800477 7.105347 33 H 5.676883 7.564089 7.156318 11.192960 8.008633 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746884 2.727971 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673439 3.409762 40 H 3.766953 4.026875 2.681381 4.593320 2.152995 41 H 4.889205 7.110274 6.236283 9.646876 6.839745 42 H 7.644924 10.048576 9.603941 13.824430 10.567569 43 H 6.510081 8.765702 8.639047 13.542102 9.826072 44 H 3.359333 5.080117 4.953217 9.799770 6.063431 45 H 2.559075 3.872511 3.486174 8.044688 4.415597 46 H 2.756284 4.797771 4.168815 8.517946 5.050223 47 H 2.702938 4.532673 4.420991 9.432993 5.596840 48 H 3.435155 5.726844 5.396892 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949208 7.849423 6.649560 27 C 8.626989 9.520596 9.268618 8.057421 6.989163 28 C 10.013287 10.904899 10.627496 9.395512 8.354350 29 C 10.780206 11.772955 11.622260 10.444059 9.319506 30 C 10.267461 11.363570 11.376868 10.291343 9.073668 31 C 8.911893 10.034652 10.110765 9.076600 7.823987 32 H 7.864984 8.296977 8.020517 7.270385 6.782683 33 H 9.012680 9.970501 10.030226 9.139657 8.091001 34 H 5.029859 5.920569 5.767982 4.661203 3.470828 35 H 6.797952 8.064098 8.383660 7.524504 6.151329 36 H 2.940042 4.261534 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567896 7.305637 6.341103 42 H 11.858773 12.839061 12.658864 11.460852 10.359853 43 H 11.003302 12.152291 12.248397 11.207924 9.956680 44 H 7.009004 8.164332 8.484999 7.726772 6.498036 45 H 5.334352 6.431891 6.740051 6.042481 4.861829 46 H 6.414723 7.393658 7.255678 6.089231 4.861906 47 H 6.811120 7.960442 8.092357 7.110088 5.798268 48 H 7.818085 8.910453 8.888920 7.764451 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507434 5.412394 6.187796 6.973136 7.047635 33 H 3.029309 3.508536 3.875998 3.858791 3.417017 34 H 3.192591 3.612345 4.998956 5.878806 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271818 8.289980 9.586968 10.019023 9.199555 37 H 8.272369 9.073411 10.446793 11.099633 10.461928 38 H 9.975282 10.539638 11.924931 12.764265 12.310584 39 H 8.075295 8.096895 9.379060 10.520090 10.510202 40 H 5.840321 6.067434 7.410466 8.422177 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977529 4.907888 4.960289 4.030877 45 H 3.453172 4.465110 5.683953 6.108610 5.413789 46 H 3.330037 3.685499 4.786098 5.491257 5.257747 47 H 4.009214 4.748963 5.679624 6.002483 5.433569 48 H 2.665094 3.207622 3.966951 4.283552 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363927 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985352 4.936081 0.000000 35 H 2.822181 7.099967 4.713908 3.478381 0.000000 36 H 7.829336 8.731705 8.488290 5.171524 5.219350 37 H 9.082473 8.325373 9.186821 5.558742 6.815431 38 H 10.966876 9.045867 10.806724 6.942830 8.936764 39 H 9.374318 7.323502 9.420908 4.961547 8.060676 40 H 7.073791 6.435418 7.515616 2.703073 5.604243 41 H 3.371247 5.057710 4.093735 3.176215 4.531420 42 H 3.392062 7.730264 4.620845 6.934219 6.071496 43 H 2.137771 7.852095 3.940475 6.552809 4.572807 44 H 2.797305 5.163313 2.684339 3.641834 2.564979 45 H 4.096396 4.613534 3.793064 2.552807 3.055603 46 H 4.260118 7.310129 6.158552 2.615640 3.063795 47 H 4.433352 8.529830 6.745893 3.862468 2.517341 48 H 3.079644 7.765023 5.621512 3.717312 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732041 9.991643 7.243295 5.377508 42 H 11.087156 12.184156 13.834854 11.494651 9.442900 43 H 9.714904 11.114567 13.068601 11.478558 9.188260 44 H 5.966032 7.011605 8.965297 8.253391 6.074674 45 H 4.771273 5.428284 7.243948 6.627367 4.575179 46 H 5.814007 6.860874 8.424754 6.308688 3.967774 47 H 5.432697 7.011856 8.900490 7.515378 5.117025 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956901 4.509779 0.000000 45 H 4.539674 7.164237 6.067643 1.773169 0.000000 46 H 3.523847 6.455174 6.092779 4.758806 4.400524 47 H 4.916985 6.925733 6.014431 4.911438 4.844899 48 H 3.563079 5.188439 4.586212 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677064178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133001214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1715 1447. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000212 -0.000003021 -0.000001885 2 9 -0.000000552 -0.000001569 -0.000000861 3 9 0.000002075 0.000002638 0.000001327 4 8 0.000000673 0.000000733 0.000000465 5 7 -0.000002072 0.000000919 0.000000513 6 7 -0.000002043 0.000001349 0.000001624 7 7 -0.000003239 0.000002134 0.000001751 8 7 0.000000498 -0.000000928 -0.000000585 9 7 0.000000156 0.000001961 0.000001250 10 6 -0.000002691 0.000002197 0.000002009 11 6 -0.000002141 0.000001287 0.000001054 12 6 -0.000001541 -0.000000474 0.000000012 13 6 0.000000087 -0.000000202 -0.000000106 14 6 0.000000782 -0.000001240 -0.000000993 15 6 0.000002294 -0.000001186 -0.000001164 16 6 0.000000301 -0.000001573 -0.000001160 17 6 -0.000000289 -0.000002596 -0.000001566 18 6 -0.000000002 -0.000001398 -0.000000796 19 6 0.000000155 0.000001352 0.000000938 20 6 0.000000025 -0.000000684 -0.000000456 21 6 -0.000000658 -0.000001096 -0.000000619 22 6 -0.000000874 -0.000000289 -0.000000064 23 6 0.000000093 0.000000704 0.000000391 24 6 0.000000820 0.000001094 0.000000385 25 6 0.000000675 0.000000463 0.000000176 26 6 0.000000495 0.000000185 0.000000032 27 6 0.000001185 0.000001264 0.000000566 28 6 0.000001475 0.000001609 0.000000679 29 6 0.000001134 0.000000837 0.000000393 30 6 0.000000461 -0.000000216 -0.000000242 31 6 0.000000227 -0.000000544 -0.000000427 32 1 -0.000002987 0.000003042 0.000002502 33 1 -0.000002223 0.000000625 0.000000952 34 1 0.000000528 0.000000506 0.000000137 35 1 0.000000348 -0.000001973 -0.000001323 36 1 -0.000000709 -0.000003130 -0.000001911 37 1 -0.000001269 -0.000001906 -0.000000954 38 1 -0.000001207 -0.000000698 -0.000000203 39 1 0.000001405 0.000001924 0.000000998 40 1 0.000001357 0.000000692 0.000000229 41 1 0.000001455 0.000001845 0.000000914 42 1 0.000001365 0.000001147 0.000000495 43 1 0.000000160 -0.000000811 -0.000000539 44 1 -0.000001851 -0.000000998 -0.000000320 45 1 -0.000001705 -0.000000676 -0.000000073 46 1 0.000002707 -0.000000426 -0.000000758 47 1 0.000002729 -0.000001915 -0.000001711 48 1 0.000002595 -0.000000956 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001348 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 0.000000044 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= 5.09D-11 DEPred=-2.67D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.41453239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.205619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995456 7.984239 6.706258 2 9 0 -2.014385 10.796725 2.824223 3 9 0 2.463624 9.476465 0.054184 4 8 0 1.049204 8.394198 4.507264 5 7 0 1.083073 11.159937 5.095575 6 7 0 2.108604 10.875449 5.924759 7 7 0 2.701078 12.489781 4.454104 8 7 0 -0.529424 7.361505 6.476581 9 7 0 3.815009 4.264373 11.912646 10 6 0 3.051124 11.699764 5.501936 11 6 0 1.454292 12.114810 4.224515 12 6 0 -0.144477 10.404088 5.144576 13 6 0 -0.084111 9.167655 4.204790 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376616 7.099730 3.447344 16 6 0 -1.519677 7.874210 5.800049 17 6 0 -2.201423 7.296689 8.061918 18 6 0 -0.888165 7.035726 7.764609 19 6 0 3.016116 4.736578 11.211097 20 6 0 0.111775 6.450667 8.664173 21 6 0 -0.089861 6.417336 10.052410 22 6 0 0.857271 5.852911 10.892010 23 6 0 2.034555 5.316121 10.349398 24 6 0 2.251895 5.351150 8.964622 25 6 0 1.295185 5.914883 8.134211 26 6 0 0.062798 9.644541 2.768813 27 6 0 1.203582 9.323560 2.033317 28 6 0 1.350476 9.800569 0.738703 29 6 0 0.394059 10.599761 0.128398 30 6 0 -0.749456 10.926335 0.851615 31 6 0 -0.894098 10.448239 2.145017 32 1 0 4.024330 11.735866 5.972646 33 1 0 0.793143 12.501548 3.462184 34 1 0 0.850100 7.942043 5.352278 35 1 0 -2.242518 8.956707 4.125369 36 1 0 -2.739555 7.104367 8.979584 37 1 0 -0.985701 6.851875 10.484630 38 1 0 0.697480 5.832466 11.965093 39 1 0 3.163885 4.934795 8.549113 40 1 0 1.454614 5.937150 7.061528 41 1 0 1.972561 8.706196 2.480954 42 1 0 0.543253 10.955756 -0.885252 43 1 0 -1.529951 11.547884 0.425557 44 1 0 -0.974890 11.057114 4.874055 45 1 0 -0.276502 10.078920 6.177711 46 1 0 -0.498340 6.482905 3.651040 47 1 0 -2.273702 6.494708 3.601347 48 1 0 -1.346470 7.412728 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622003 4.241503 4.796020 0.000000 5 N 5.414218 3.858135 5.491413 2.827820 0.000000 6 N 5.917877 5.159318 6.045398 3.047659 1.349146 7 N 7.604118 5.268637 5.338141 4.416482 2.190413 8 N 2.553794 5.229299 7.394496 2.727036 4.351483 9 N 9.344855 12.619545 13.023642 8.918790 10.073964 10 C 7.198378 5.800432 5.913223 3.990467 2.080810 11 C 6.559034 3.966092 5.036990 3.753266 1.344743 12 C 4.052482 3.005788 5.794373 2.422953 1.442423 13 C 4.016683 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985707 5.900306 2.441653 3.831605 15 C 3.744798 3.802999 5.648880 2.946808 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302277 9.520394 4.940310 5.874674 18 C 2.541743 6.310381 8.754562 4.026058 5.293263 19 C 8.184123 11.505259 12.134598 7.885955 9.077213 20 C 3.979970 7.583785 9.424360 4.683586 5.987949 21 C 4.700469 8.667730 10.763042 5.996173 6.959760 22 C 6.075079 9.888221 11.539887 6.874588 7.862199 23 C 6.759611 10.151808 11.112335 6.676526 7.915691 24 C 6.290315 9.249862 9.821352 5.529434 7.076558 25 C 4.973016 7.936095 8.907128 4.400255 6.065384 26 C 5.254807 2.375982 3.627867 2.357661 2.958244 27 C 6.423557 3.626439 2.351181 2.647256 3.572706 28 C 7.602492 4.082157 1.346369 4.033695 4.571839 29 C 7.848440 3.620342 2.355929 4.946534 5.045927 30 C 6.926564 2.346919 3.614125 4.796943 4.628599 31 C 5.593918 1.355657 4.073110 3.684525 3.622363 32 H 7.993140 6.874637 6.524483 4.708022 3.122810 33 H 6.729307 3.345987 4.853462 4.245950 2.133529 34 H 4.077173 4.769229 5.746974 0.978843 3.236512 35 H 2.858950 2.265104 6.244395 3.361204 4.105493 36 H 2.451056 7.214420 10.600127 6.001667 6.793060 37 H 4.426902 8.677665 11.295154 6.499884 7.202856 38 H 6.776670 10.749586 12.580451 7.893376 8.701776 39 H 7.115666 9.692836 9.658206 5.725023 7.416812 40 H 4.911203 7.321487 7.915031 3.567310 5.592898 41 H 6.561677 4.514852 2.593004 2.248525 3.694357 42 H 8.887260 4.508549 2.599744 5.991394 6.008609 43 H 7.368478 2.559788 4.514127 5.766984 5.365395 44 H 4.108797 2.313042 6.128049 3.364909 2.072402 45 H 3.472717 3.844654 6.735638 2.717752 2.046474 46 H 4.221842 4.646619 5.538231 2.604045 5.144139 47 H 3.518537 4.379329 6.626877 3.933249 5.938435 48 H 4.646055 3.475218 4.927551 3.337848 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389505 0.000000 9 N 9.081461 11.159213 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847120 0.000000 11 C 2.203400 1.322039 5.621463 11.238760 2.086609 12 C 2.430481 3.595003 3.343611 9.958936 3.466748 13 C 3.268463 4.342344 2.936242 9.932591 4.233658 14 C 4.599274 5.839083 2.466981 10.019227 5.691014 15 C 5.704419 6.833286 3.156348 10.327321 6.707201 16 C 4.710351 6.397643 1.304286 8.879957 5.967911 17 C 5.995941 8.001190 2.305011 7.760187 7.316409 18 C 5.206644 7.320439 1.376170 6.856126 6.510833 19 C 8.151973 10.289235 6.471224 1.163349 9.004538 20 C 5.574084 7.803850 2.454857 5.389472 6.796510 21 C 6.461077 8.718082 3.724410 4.831536 7.647003 22 C 7.173932 9.428378 4.867730 3.509041 8.249339 23 C 7.105564 9.309143 5.075066 2.592284 8.079741 24 C 6.307073 8.456157 4.238822 3.509310 7.275567 25 C 5.490951 7.664790 2.858260 4.832212 6.593713 26 C 3.957329 4.230380 4.394374 11.253221 4.541365 27 C 4.286111 4.257658 5.157089 11.402459 4.592502 28 C 5.350262 4.781232 6.512012 12.711428 5.402548 29 C 6.050907 5.254164 7.185997 13.809727 6.094662 30 C 5.823048 5.227664 6.663083 13.695345 6.055418 31 C 4.846152 4.735511 5.331357 12.482888 5.329165 32 H 2.100622 2.150664 6.334482 9.547284 1.081666 33 H 3.230931 2.150409 6.103754 12.181669 3.146732 34 H 3.242905 4.991468 1.871942 8.084205 4.357450 35 H 5.084451 6.085213 3.317764 10.924895 6.118983 36 H 6.859859 8.892871 3.349003 7.722094 8.169681 37 H 6.823217 9.041325 4.066001 5.637483 8.038982 38 H 7.994284 10.234706 5.828123 3.490079 9.040865 39 H 6.579682 8.605876 4.881070 3.490957 7.420432 40 H 5.109475 7.161655 2.511445 5.648274 6.179716 41 H 4.072341 4.328922 4.902363 10.586842 4.387605 42 H 6.988064 5.959712 8.262316 14.807606 6.902111 43 H 6.628158 5.917598 7.425746 14.614080 6.839513 44 H 3.262655 3.967572 4.052660 10.891567 4.125048 45 H 2.527286 4.201077 2.745476 9.134490 3.762565 46 H 5.591100 6.853010 2.959153 9.580240 6.575723 47 H 6.617683 7.836869 3.472867 10.541560 7.684960 48 H 6.028995 6.810039 4.157534 11.270981 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741738 2.544923 1.562862 0.000000 15 C 5.811116 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953152 2.505734 1.501883 2.481029 17 C 7.162696 4.732637 4.781314 3.914690 4.691843 18 C 6.619401 4.331687 4.226575 3.661960 4.345280 19 C 10.280561 8.883281 8.850660 8.888981 9.228024 20 C 7.320891 5.299318 5.225561 4.916104 5.463688 21 C 8.295179 6.323292 6.462116 6.129654 6.763749 22 C 9.166423 7.399305 7.522808 7.323884 7.871967 23 C 9.169137 7.597748 7.555082 7.514611 7.902892 24 C 8.297704 6.772558 6.532889 6.569572 6.831104 25 C 7.331448 5.582428 5.284253 5.209782 5.523504 26 C 3.187092 2.502823 1.520208 2.534755 3.001396 27 C 3.557426 3.558755 2.529379 3.631770 3.688132 28 C 4.185376 4.691570 3.804257 4.784195 4.697691 29 C 4.494179 5.048797 4.347016 5.135728 5.138182 30 C 4.200647 4.366721 3.844402 4.425719 4.666267 31 C 3.552001 3.092125 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526454 4.801394 5.821315 34 H 4.364503 2.663454 1.921354 2.472201 3.049021 35 H 4.863112 2.745082 2.170145 1.093045 2.158209 36 H 8.081064 5.685938 5.840137 4.953269 5.697658 37 H 8.534699 6.468543 6.753672 6.299220 7.052491 38 H 9.997858 8.253974 8.482728 8.257849 8.857758 39 H 8.554383 7.242189 6.880387 7.045087 7.164575 40 H 6.797950 5.117161 4.578732 4.582197 4.736008 41 H 3.863581 3.802574 2.722950 3.875164 3.838181 42 H 5.318188 6.093943 5.431337 6.189488 6.109519 43 H 4.864072 5.049450 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181705 2.753185 4.188165 46 H 5.988322 4.210884 2.772383 2.166502 1.092398 47 H 6.772874 4.711519 3.507577 2.172282 1.092946 48 H 5.768976 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403200 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451200 2.424731 25 C 4.148581 3.760436 2.481917 3.717154 1.402991 26 C 3.850545 6.217401 5.715613 10.202075 6.705110 27 C 4.868781 7.214313 6.515927 10.419085 7.308476 28 C 6.129099 8.515567 7.875228 11.751144 8.693060 29 C 6.577131 8.977058 8.523976 12.809305 9.494953 30 C 5.864786 8.201891 7.933824 12.641656 9.044854 31 C 4.514005 6.830161 6.574580 11.406430 7.713091 32 H 6.758564 7.926623 7.031006 8.800448 7.105331 33 H 5.676883 7.564096 7.156317 11.192945 8.008628 34 H 2.412663 4.131637 3.108427 7.020853 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163211 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889205 7.110275 6.236284 9.646878 6.839747 42 H 7.644924 10.048576 9.603942 13.824430 10.567569 43 H 6.510080 8.765703 8.639047 13.542100 9.826071 44 H 3.359335 5.080123 4.953219 9.799765 6.063431 45 H 2.559074 3.872515 3.486174 8.044682 4.415594 46 H 2.756284 4.797769 4.168816 8.517953 5.050226 47 H 2.702937 4.532669 4.420991 9.432999 5.596842 48 H 3.435155 5.726842 5.396893 10.189286 6.502796 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949208 7.849420 6.649558 27 C 8.626992 9.520598 9.268619 8.057419 6.989162 28 C 10.013290 10.904903 10.627497 9.395511 8.354349 29 C 10.780208 11.772957 11.622260 10.444057 9.319504 30 C 10.267462 11.363571 11.376867 10.291340 9.073665 31 C 8.911894 10.034652 10.110763 9.076597 7.823984 32 H 7.864973 8.296961 8.020492 7.270354 6.782657 33 H 9.012681 9.970497 10.030214 9.139638 8.090985 34 H 5.029861 5.920571 5.767981 4.661200 3.470825 35 H 6.797952 8.064098 8.383660 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951591 8.567897 7.305636 6.341102 42 H 11.858775 12.839064 12.658864 11.460850 10.359851 43 H 11.003303 12.152291 12.248395 11.207921 9.956678 44 H 7.009007 8.164333 8.484995 7.726765 6.498030 45 H 5.334353 6.431890 6.740045 6.042472 4.861820 46 H 6.414725 7.393661 7.255684 6.089238 4.861913 47 H 6.811120 7.960443 8.092363 7.110096 5.798275 48 H 7.818087 8.910456 8.888925 7.764457 6.488295 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412407 6.187813 6.973151 7.047647 33 H 3.029300 3.508522 3.875984 3.858781 3.417013 34 H 3.192591 3.612346 4.998957 5.878806 5.632100 35 H 2.761855 4.048070 5.009113 5.062307 4.101968 36 H 7.271819 8.289981 9.586969 10.019023 9.199556 37 H 8.272373 9.073416 10.446798 11.099636 10.461931 38 H 9.975285 10.539643 11.924935 12.764268 12.310586 39 H 8.075290 8.096892 9.379057 10.520087 10.510198 40 H 5.840316 6.067429 7.410463 8.422174 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030874 45 H 3.453172 4.465112 5.683954 6.108610 5.413788 46 H 3.330036 3.685497 4.786096 5.491256 5.257747 47 H 4.009213 4.748960 5.679622 6.002482 5.433569 48 H 2.665093 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428292 4.985347 4.936070 0.000000 35 H 2.822180 7.099968 4.713911 3.478381 0.000000 36 H 7.829337 8.731701 8.488300 5.171525 5.219350 37 H 9.082476 8.325369 9.186830 5.558746 6.815431 38 H 10.966877 9.045854 10.806724 6.942833 8.936764 39 H 9.374313 7.323463 9.420882 4.961542 8.060675 40 H 7.073787 6.435387 7.515593 2.703066 5.604243 41 H 3.371247 5.057723 4.093719 3.176216 4.531418 42 H 3.392061 7.730281 4.620835 6.934220 6.071494 43 H 2.137771 7.852106 3.940475 6.552809 4.572806 44 H 2.797303 5.163313 2.684345 3.641833 2.564980 45 H 4.096394 4.613531 3.793067 2.552805 3.055600 46 H 4.260118 7.310130 6.158543 2.615643 3.063795 47 H 4.433352 8.529829 6.745889 3.862470 2.517341 48 H 3.079645 7.765027 5.621506 3.717315 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732047 9.991649 7.243291 5.377503 42 H 11.087156 12.184160 13.834857 11.494648 9.442896 43 H 9.714904 11.114569 13.068601 11.478554 9.188257 44 H 5.966039 7.011612 8.965299 8.253381 6.074665 45 H 4.771278 5.428290 7.243950 6.627355 4.575167 46 H 5.814004 6.860875 8.424757 6.308697 3.967783 47 H 5.432691 7.011854 8.900491 7.515389 5.117036 48 H 6.732078 8.111645 9.907447 8.018080 5.634635 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956899 4.509776 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523844 6.455173 6.092780 4.758808 4.400523 47 H 4.916981 6.925731 6.014432 4.911440 4.844898 48 H 3.563076 5.188438 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678255947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134192985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000000 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3454 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2789 2670. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000197 -0.000003008 -0.000001878 2 9 -0.000000492 -0.000001600 -0.000000972 3 9 0.000002144 0.000002632 0.000001278 4 8 0.000000608 0.000000758 0.000000312 5 7 -0.000002105 0.000000526 0.000000973 6 7 -0.000002364 0.000001495 0.000001064 7 7 -0.000002547 0.000002240 0.000001909 8 7 0.000000381 -0.000000834 -0.000000753 9 7 0.000000111 0.000001965 0.000001223 10 6 -0.000002727 0.000002345 0.000001966 11 6 -0.000002464 0.000001011 0.000001332 12 6 -0.000001371 -0.000000309 0.000000029 13 6 0.000000125 -0.000000094 -0.000000151 14 6 0.000000746 -0.000001318 -0.000000921 15 6 0.000002291 -0.000001135 -0.000001129 16 6 0.000000417 -0.000001699 -0.000001067 17 6 -0.000000438 -0.000002514 -0.000001546 18 6 0.000000017 -0.000001385 -0.000000946 19 6 -0.000000029 0.000001492 0.000000746 20 6 0.000000042 -0.000000675 -0.000000433 21 6 -0.000000685 -0.000001056 -0.000000478 22 6 -0.000000482 -0.000000471 -0.000000179 23 6 0.000000083 0.000000678 0.000000451 24 6 0.000000783 0.000001071 0.000000736 25 6 0.000000850 0.000000360 0.000000115 26 6 0.000000521 0.000000168 0.000000027 27 6 0.000001151 0.000001264 0.000000632 28 6 0.000001478 0.000001562 0.000000784 29 6 0.000001112 0.000000881 0.000000319 30 6 0.000000426 -0.000000214 -0.000000196 31 6 0.000000152 -0.000000540 -0.000000338 32 1 -0.000003006 0.000003067 0.000002465 33 1 -0.000002361 0.000000752 0.000000786 34 1 0.000000577 0.000000423 0.000000220 35 1 0.000000366 -0.000001998 -0.000001322 36 1 -0.000000704 -0.000003148 -0.000001846 37 1 -0.000001323 -0.000001862 -0.000000969 38 1 -0.000001240 -0.000000671 -0.000000240 39 1 0.000001334 0.000001930 0.000000980 40 1 0.000001314 0.000000703 0.000000187 41 1 0.000001459 0.000001849 0.000000913 42 1 0.000001369 0.000001150 0.000000471 43 1 0.000000152 -0.000000817 -0.000000553 44 1 -0.000001807 -0.000001033 -0.000000316 45 1 -0.000001698 -0.000000602 -0.000000116 46 1 0.000002708 -0.000000433 -0.000000765 47 1 0.000002727 -0.000001939 -0.000001728 48 1 0.000002598 -0.000000964 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001346 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 0.000000044 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.32D-11 DEPred=-2.21D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.30945309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 -0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000017 0.000004 NO Predicted change in Energy=-6.160656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706263 2 9 0 -2.014386 10.796716 2.824218 3 9 0 2.463639 9.476473 0.054196 4 8 0 1.049206 8.394198 4.507268 5 7 0 1.083065 11.159945 5.095569 6 7 0 2.108610 10.875457 5.924737 7 7 0 2.701052 12.489809 4.454091 8 7 0 -0.529424 7.361501 6.476582 9 7 0 3.814999 4.264346 11.912642 10 6 0 3.051117 11.699785 5.501911 11 6 0 1.454266 12.114831 4.224515 12 6 0 -0.144478 10.404088 5.144577 13 6 0 -0.084109 9.167654 4.204793 14 6 0 -1.387658 8.321990 4.372565 15 6 0 -1.376609 7.099726 3.447348 16 6 0 -1.519675 7.874210 5.800052 17 6 0 -2.201419 7.296701 8.061925 18 6 0 -0.888164 7.035729 7.764612 19 6 0 3.016108 4.736557 11.211094 20 6 0 0.111775 6.450664 8.664175 21 6 0 -0.089853 6.417348 10.052414 22 6 0 0.857276 5.852916 10.892012 23 6 0 2.034550 5.316106 10.349397 24 6 0 2.251882 5.351122 8.964620 25 6 0 1.295175 5.914861 8.134209 26 6 0 0.062803 9.644539 2.768815 27 6 0 1.203590 9.323564 2.033324 28 6 0 1.350486 9.800573 0.738711 29 6 0 0.394069 10.599760 0.128401 30 6 0 -0.749450 10.926329 0.851614 31 6 0 -0.894095 10.448234 2.145016 32 1 0 4.024329 11.735890 5.972609 33 1 0 0.793104 12.501572 3.462196 34 1 0 0.850102 7.942041 5.352281 35 1 0 -2.242516 8.956702 4.125368 36 1 0 -2.739549 7.104385 8.979593 37 1 0 -0.985685 6.851902 10.484635 38 1 0 0.697492 5.832482 11.965096 39 1 0 3.163864 4.934751 8.549109 40 1 0 1.454597 5.937118 7.061525 41 1 0 1.972571 8.706203 2.480964 42 1 0 0.543264 10.955754 -0.885249 43 1 0 -1.529947 11.547874 0.425553 44 1 0 -0.974896 11.057108 4.874058 45 1 0 -0.276497 10.078921 6.177713 46 1 0 -0.498333 6.482902 3.651046 47 1 0 -2.273694 6.494703 3.601349 48 1 0 -1.346461 7.412722 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414209 3.858131 5.491403 2.827827 0.000000 6 N 5.917879 5.159313 6.045367 3.047655 1.349146 7 N 7.604109 5.268625 5.338131 4.416498 2.190414 8 N 2.553794 5.229300 7.394497 2.727037 4.351494 9 N 9.344855 12.619550 13.023639 8.918792 10.073988 10 C 7.198378 5.800422 5.913193 3.990472 2.080810 11 C 6.559021 3.966082 5.036996 3.753284 1.344743 12 C 4.052471 3.005791 5.794370 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900308 2.441653 3.831606 15 C 3.744805 3.802997 5.648886 2.946807 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250484 17 C 1.714943 6.302274 9.520393 4.940308 5.874671 18 C 2.541743 6.310380 8.754561 4.026056 5.293269 19 C 8.184122 11.505263 12.134595 7.885957 9.077236 20 C 3.979970 7.583787 9.424358 4.683586 5.987962 21 C 4.700469 8.667728 10.763036 5.996168 6.959762 22 C 6.075080 9.888221 11.539880 6.874584 7.862207 23 C 6.759610 10.151812 11.112333 6.676528 7.915712 24 C 6.290314 9.249869 9.821355 5.529442 7.076590 25 C 4.973015 7.936102 8.907132 4.400263 6.065413 26 C 5.254804 2.375982 3.627868 2.357661 2.958238 27 C 6.423556 3.626439 2.351181 2.647255 3.572698 28 C 7.602492 4.082157 1.346370 4.033694 4.571829 29 C 7.848440 3.620342 2.355929 4.946533 5.045917 30 C 6.926562 2.346919 3.614125 4.796943 4.628590 31 C 5.593915 1.355657 4.073110 3.684525 3.622356 32 H 7.993144 6.874626 6.524441 4.708023 3.122810 33 H 6.729287 3.345975 4.853491 4.245973 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236523 35 H 2.858949 2.265103 6.244398 3.361204 4.105492 36 H 2.451056 7.214417 10.600126 6.001664 6.793055 37 H 4.426902 8.677659 11.295143 6.499874 7.202846 38 H 6.776671 10.749584 12.580441 7.893370 8.701778 39 H 7.115665 9.692847 9.658214 5.725035 7.416853 40 H 4.911201 7.321497 7.915040 3.567326 5.592937 41 H 6.561677 4.514852 2.593004 2.248523 3.694351 42 H 8.887260 4.508548 2.599744 5.991393 6.008599 43 H 7.368475 2.559787 4.514127 5.766984 5.365386 44 H 4.108779 2.313047 6.128050 3.364909 2.072401 45 H 3.472710 3.844661 6.735634 2.717751 2.046475 46 H 4.221848 4.646617 5.538238 2.604044 5.144142 47 H 3.518548 4.379326 6.626883 3.933248 5.938436 48 H 4.646061 3.475215 4.927557 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428504 6.389522 0.000000 9 N 9.081495 11.159261 7.616897 0.000000 10 C 1.321597 1.358164 5.708850 9.847169 0.000000 11 C 2.203400 1.322039 5.621476 11.238793 2.086609 12 C 2.430482 3.595003 3.343615 9.958945 3.466749 13 C 3.268458 4.342348 2.936243 9.932593 4.233656 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704416 6.833290 3.156344 10.327312 6.707200 16 C 4.710359 6.397648 1.304286 8.879957 5.967919 17 C 5.995949 8.001191 2.305011 7.760186 7.316417 18 C 5.206660 7.320452 1.376170 6.856125 6.510850 19 C 8.152006 10.289279 6.471223 1.163349 9.004584 20 C 5.574106 7.803873 2.454857 5.389471 6.796537 21 C 6.461091 8.718094 3.724409 4.831536 7.647020 22 C 7.173951 9.428398 4.867729 3.509041 8.249364 23 C 7.105595 9.309182 5.075066 2.592284 8.079783 24 C 6.307115 8.456210 4.238823 3.509309 7.275621 25 C 5.490989 7.664836 2.858261 4.832211 6.593761 26 C 3.957313 4.230375 4.394375 11.253223 4.541351 27 C 4.286086 4.257654 5.157090 11.402459 4.592481 28 C 5.350234 4.781221 6.512012 12.711427 5.402521 29 C 6.050882 5.254147 7.185998 13.809727 6.094635 30 C 5.823030 5.227646 6.663083 13.695348 6.055395 31 C 4.846138 4.735498 5.331358 12.482891 5.329149 32 H 2.100623 2.150663 6.334503 9.547344 1.081666 33 H 3.230931 2.150410 6.103764 12.181699 3.146732 34 H 3.242911 4.991488 1.871943 8.084206 4.357464 35 H 5.084452 6.085210 3.317764 10.924895 6.118981 36 H 6.859867 8.892868 3.349004 7.722092 8.169687 37 H 6.823219 9.041321 4.065999 5.637483 8.038985 38 H 7.994297 10.234718 5.828122 3.490079 9.040883 39 H 6.579732 8.605944 4.881071 3.490956 7.420499 40 H 5.109522 7.161713 2.511447 5.648274 6.179774 41 H 4.072314 4.328925 4.902363 10.586840 4.387587 42 H 6.988037 5.959692 8.262317 14.807606 6.902081 43 H 6.628142 5.917577 7.425747 14.614083 6.839491 44 H 3.262657 3.967568 4.052658 10.891573 4.125047 45 H 2.527291 4.201078 2.745481 9.134497 3.762569 46 H 5.591097 6.853020 2.959148 9.580229 6.575726 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028987 6.810039 4.157531 11.270973 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481029 17 C 7.162690 4.732629 4.781311 3.914690 4.691847 18 C 6.619407 4.331685 4.226574 3.661959 4.345279 19 C 10.280592 8.883290 8.850662 8.888980 9.228016 20 C 7.320905 5.299320 5.225562 4.916103 5.463685 21 C 8.295181 6.323286 6.462112 6.129653 6.763747 22 C 9.166434 7.399303 7.522805 7.323882 7.871963 23 C 9.169165 7.597754 7.555084 7.514610 7.902885 24 C 8.297744 6.772572 6.532896 6.569572 6.831094 25 C 7.331484 5.582442 5.284260 5.209782 5.523496 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557433 3.558752 2.529378 3.631772 3.688136 28 C 4.185378 4.691568 3.804257 4.784197 4.697695 29 C 4.494175 5.048796 4.347016 5.135730 5.138185 30 C 4.200638 4.366722 3.844402 4.425719 4.666268 31 C 3.551995 3.092126 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157545 6.595791 7.552555 33 H 1.080664 2.847614 3.526466 4.801396 5.821324 34 H 4.364521 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745083 2.170146 1.093045 2.158209 36 H 8.081054 5.685928 5.840134 4.953269 5.697662 37 H 8.534687 6.468529 6.753663 6.299217 7.052492 38 H 9.997861 8.253968 8.482723 8.257847 8.857756 39 H 8.554437 7.242210 6.880398 7.045087 7.164564 40 H 6.797998 5.117182 4.578744 4.582198 4.735997 41 H 3.863594 3.802570 2.722949 3.875166 3.838186 42 H 5.318183 6.093942 5.431337 6.189490 6.109523 43 H 4.864060 5.049451 4.694523 5.099557 5.379663 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577132 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201889 7.933824 12.641658 9.044854 31 C 4.514005 6.830158 6.574579 11.406433 7.713091 32 H 6.758574 7.926636 7.031029 8.800505 7.105365 33 H 5.676882 7.564083 7.156318 11.192972 8.008638 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048575 9.603941 13.824430 10.567569 43 H 6.510080 8.765701 8.639047 13.542102 9.826072 44 H 3.359328 5.080109 4.953213 9.799770 6.063428 45 H 2.559076 3.872508 3.486173 8.044689 4.415597 46 H 2.756284 4.797772 4.168814 8.517942 5.050221 47 H 2.702938 4.532676 4.420991 9.432990 5.596839 48 H 3.435155 5.726845 5.396892 10.189278 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949209 7.849426 6.649564 27 C 8.626986 9.520593 9.268619 8.057424 6.989167 28 C 10.013284 10.904897 10.627496 9.395515 8.354353 29 C 10.780203 11.772953 11.622260 10.444062 9.319509 30 C 10.267458 11.363568 11.376869 10.291345 9.073671 31 C 8.911891 10.034650 10.110765 9.076603 7.823990 32 H 7.864998 8.296995 8.020543 7.270417 6.782712 33 H 9.012678 9.970502 10.030237 9.139674 8.091017 34 H 5.029856 5.920567 5.767982 4.661206 3.470832 35 H 6.797952 8.064098 8.383660 7.524505 6.151330 36 H 2.940043 4.261534 5.278856 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174307 8.951584 8.567896 7.305640 6.341107 42 H 11.858771 12.839059 12.658864 11.460855 10.359856 43 H 11.003300 12.152290 12.248398 11.207927 9.956683 44 H 7.008997 8.164327 8.484999 7.726776 6.498039 45 H 5.334347 6.431887 6.740051 6.042486 4.861834 46 H 6.414722 7.393656 7.255675 6.089226 4.861902 47 H 6.811122 7.960442 8.092355 7.110083 5.798264 48 H 7.818085 8.910452 8.888918 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507425 5.412380 6.187777 6.973116 7.047620 33 H 3.029315 3.508548 3.876009 3.858796 3.417016 34 H 3.192591 3.612345 4.998955 5.878806 5.632100 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199554 37 H 8.272365 9.073406 10.446788 11.099628 10.461924 38 H 9.975279 10.539635 11.924927 12.764261 12.310581 39 H 8.075300 8.096901 9.379066 10.520095 10.510207 40 H 5.840327 6.067440 7.410473 8.422183 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907890 4.960292 4.030879 45 H 3.453172 4.465108 5.683951 6.108610 5.413790 46 H 3.330038 3.685502 4.786102 5.491259 5.257749 47 H 4.009215 4.748965 5.679627 6.002485 5.433569 48 H 2.665094 3.207625 3.966953 4.283555 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363916 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985359 4.936091 0.000000 35 H 2.822181 7.099967 4.713904 3.478382 0.000000 36 H 7.829334 8.731714 8.488282 5.171523 5.219350 37 H 9.082469 8.325379 9.186811 5.558738 6.815429 38 H 10.966873 9.045881 10.806721 6.942828 8.936763 39 H 9.374323 7.323540 9.420932 4.961552 8.060677 40 H 7.073796 6.435450 7.515637 2.703081 5.604244 41 H 3.371247 5.057697 4.093750 3.176215 4.531421 42 H 3.392062 7.730242 4.620849 6.934219 6.071496 43 H 2.137771 7.852080 3.940470 6.552809 4.572807 44 H 2.797307 5.163314 2.684335 3.641834 2.564976 45 H 4.096397 4.613536 3.793062 2.552806 3.055606 46 H 4.260119 7.310130 6.158560 2.615639 3.063795 47 H 4.433352 8.529831 6.745894 3.862468 2.517341 48 H 3.079644 7.765019 5.621516 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732036 9.991639 7.243301 5.377515 42 H 11.087155 12.184151 13.834850 11.494656 9.442905 43 H 9.714902 11.114562 13.068598 11.478563 9.188265 44 H 5.966023 7.011593 8.965290 8.253398 6.074681 45 H 4.771270 5.428275 7.243942 6.627374 4.575188 46 H 5.814009 6.860875 8.424754 6.308683 3.967768 47 H 5.432700 7.011860 8.900491 7.515372 5.117018 48 H 6.732083 8.111645 9.907444 8.018069 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956903 4.509781 0.000000 45 H 4.539671 7.164236 6.067644 1.773169 0.000000 46 H 3.523851 6.455177 6.092780 4.758805 4.400524 47 H 4.916987 6.925735 6.014431 4.911436 4.844901 48 H 3.563081 5.188442 4.586213 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676681651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132618599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3201 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2695 2628. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000241 -0.000003005 -0.000001884 2 9 -0.000000489 -0.000001590 -0.000000876 3 9 0.000002080 0.000002635 0.000001323 4 8 0.000000674 0.000000689 0.000000501 5 7 -0.000001996 0.000000542 0.000000944 6 7 -0.000002357 0.000001518 0.000001339 7 7 -0.000002715 0.000002135 0.000002125 8 7 0.000000476 -0.000000911 -0.000000647 9 7 0.000000143 0.000001970 0.000001240 10 6 -0.000002677 0.000002354 0.000001754 11 6 -0.000002412 0.000001137 0.000000999 12 6 -0.000001380 -0.000000259 0.000000033 13 6 0.000000025 -0.000000212 -0.000000105 14 6 0.000000790 -0.000001228 -0.000000996 15 6 0.000002281 -0.000001194 -0.000001195 16 6 0.000000410 -0.000001595 -0.000001079 17 6 -0.000000319 -0.000002597 -0.000001526 18 6 -0.000000015 -0.000001359 -0.000000880 19 6 0.000000086 0.000001385 0.000000885 20 6 0.000000000 -0.000000672 -0.000000493 21 6 -0.000000696 -0.000001099 -0.000000461 22 6 -0.000000747 -0.000000346 -0.000000119 23 6 0.000000150 0.000000676 0.000000377 24 6 0.000000808 0.000001081 0.000000589 25 6 0.000000778 0.000000430 0.000000101 26 6 0.000000503 0.000000163 -0.000000013 27 6 0.000001156 0.000001253 0.000000603 28 6 0.000001534 0.000001584 0.000000664 29 6 0.000001111 0.000000865 0.000000371 30 6 0.000000424 -0.000000211 -0.000000206 31 6 0.000000155 -0.000000535 -0.000000394 32 1 -0.000003049 0.000003029 0.000002488 33 1 -0.000002326 0.000000712 0.000000805 34 1 0.000000515 0.000000519 0.000000107 35 1 0.000000360 -0.000001968 -0.000001336 36 1 -0.000000722 -0.000003130 -0.000001911 37 1 -0.000001284 -0.000001897 -0.000000970 38 1 -0.000001241 -0.000000682 -0.000000208 39 1 0.000001385 0.000001935 0.000000962 40 1 0.000001337 0.000000702 0.000000213 41 1 0.000001460 0.000001846 0.000000905 42 1 0.000001372 0.000001146 0.000000477 43 1 0.000000167 -0.000000813 -0.000000546 44 1 -0.000001851 -0.000001024 -0.000000306 45 1 -0.000001716 -0.000000685 -0.000000111 46 1 0.000002720 -0.000000430 -0.000000752 47 1 0.000002734 -0.000001909 -0.000001708 48 1 0.000002596 -0.000000957 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001346 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 0.000000032 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.14D-11 DEPred=-6.16D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.26120243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -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 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.712356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984244 6.706259 2 9 0 -2.014386 10.796723 2.824222 3 9 0 2.463626 9.476467 0.054185 4 8 0 1.049204 8.394198 4.507265 5 7 0 1.083070 11.159937 5.095575 6 7 0 2.108602 10.875449 5.924759 7 7 0 2.701074 12.489786 4.454108 8 7 0 -0.529424 7.361504 6.476580 9 7 0 3.815007 4.264367 11.912644 10 6 0 3.051121 11.699767 5.501938 11 6 0 1.454289 12.114814 4.224518 12 6 0 -0.144478 10.404088 5.144575 13 6 0 -0.084111 9.167655 4.204790 14 6 0 -1.387660 8.321991 4.372563 15 6 0 -1.376614 7.099728 3.447344 16 6 0 -1.519676 7.874210 5.800049 17 6 0 -2.201421 7.296694 8.061920 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016115 4.736574 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089858 6.417342 10.052411 22 6 0 0.857274 5.852915 10.892010 23 6 0 2.034554 5.316118 10.349397 24 6 0 2.251891 5.351142 8.964621 25 6 0 1.295182 5.914877 8.134209 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203583 9.323561 2.033317 28 6 0 1.350477 9.800570 0.738704 29 6 0 0.394060 10.599760 0.128397 30 6 0 -0.749456 10.926333 0.851614 31 6 0 -0.894098 10.448238 2.145016 32 1 0 4.024326 11.735868 5.972649 33 1 0 0.793139 12.501553 3.462188 34 1 0 0.850100 7.942043 5.352278 35 1 0 -2.242518 8.956704 4.125367 36 1 0 -2.739553 7.104375 8.979586 37 1 0 -0.985695 6.851886 10.484631 38 1 0 0.697486 5.832474 11.965093 39 1 0 3.163879 4.934782 8.549111 40 1 0 1.454609 5.937140 7.061526 41 1 0 1.972563 8.706198 2.480955 42 1 0 0.543253 10.955755 -0.885253 43 1 0 -1.529952 11.547880 0.425555 44 1 0 -0.974891 11.057113 4.874054 45 1 0 -0.276504 10.078920 6.177710 46 1 0 -0.498338 6.482904 3.651041 47 1 0 -2.273699 6.494706 3.601347 48 1 0 -1.346467 7.412726 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414212 3.858135 5.491414 2.827820 0.000000 6 N 5.917871 5.159318 6.045398 3.047658 1.349146 7 N 7.604112 5.268639 5.338146 4.416485 2.190414 8 N 2.553794 5.229299 7.394496 2.727036 4.351484 9 N 9.344855 12.619545 13.023643 8.918790 10.073966 10 C 7.198373 5.800432 5.913225 3.990467 2.080810 11 C 6.559029 3.966094 5.036995 3.753268 1.344743 12 C 4.052477 3.005787 5.794373 2.422953 1.442423 13 C 4.016681 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744801 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200163 7.172787 2.922469 4.250479 17 C 1.714943 6.302275 9.520393 4.940309 5.874669 18 C 2.541743 6.310379 8.754562 4.026057 5.293261 19 C 8.184123 11.505259 12.134598 7.885955 9.077215 20 C 3.979970 7.583785 9.424359 4.683585 5.987948 21 C 4.700469 8.667728 10.763041 5.996171 6.959755 22 C 6.075080 9.888219 11.539885 6.874586 7.862196 23 C 6.759611 10.151808 11.112335 6.676526 7.915692 24 C 6.290315 9.249863 9.821354 5.529437 7.076564 25 C 4.973016 7.936097 8.907131 4.400258 6.065389 26 C 5.254805 2.375982 3.627868 2.357661 2.958244 27 C 6.423556 3.626439 2.351181 2.647256 3.572706 28 C 7.602491 4.082157 1.346369 4.033696 4.571840 29 C 7.848439 3.620342 2.355929 4.946534 5.045929 30 C 6.926562 2.346919 3.614125 4.796944 4.628600 31 C 5.593916 1.355657 4.073110 3.684525 3.622363 32 H 7.993134 6.874637 6.524484 4.708021 3.122810 33 H 6.729302 3.345989 4.853469 4.245953 2.133530 34 H 4.077172 4.769229 5.746974 0.978843 3.236513 35 H 2.858950 2.265103 6.244395 3.361204 4.105494 36 H 2.451056 7.214417 10.600126 6.001665 6.793054 37 H 4.426902 8.677662 11.295151 6.499880 7.202847 38 H 6.776670 10.749584 12.580448 7.893374 8.701771 39 H 7.115666 9.692839 9.658210 5.725027 7.416820 40 H 4.911203 7.321490 7.915035 3.567315 5.592907 41 H 6.561677 4.514852 2.593004 2.248526 3.694357 42 H 8.887259 4.508549 2.599744 5.991394 6.008611 43 H 7.368476 2.559788 4.514127 5.766984 5.365396 44 H 4.108792 2.313042 6.128049 3.364909 2.072402 45 H 3.472711 3.844654 6.735638 2.717752 2.046474 46 H 4.221844 4.646619 5.538233 2.604045 5.144140 47 H 3.518541 4.379328 6.626877 3.933248 5.938434 48 H 4.646057 3.475218 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389506 0.000000 9 N 9.081464 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847124 0.000000 11 C 2.203400 1.322040 5.621464 11.238763 2.086609 12 C 2.430481 3.595003 3.343612 9.958939 3.466748 13 C 3.268462 4.342346 2.936242 9.932591 4.233658 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704417 6.833288 3.156347 10.327318 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995935 8.001185 2.305011 7.760187 7.316403 18 C 5.206641 7.320437 1.376170 6.856126 6.510830 19 C 8.151976 10.289237 6.471223 1.163349 9.004541 20 C 5.574083 7.803849 2.454857 5.389471 6.796509 21 C 6.461072 8.718077 3.724410 4.831536 7.646997 22 C 7.173929 9.428374 4.867730 3.509040 8.249335 23 C 7.105566 9.309145 5.075066 2.592284 8.079743 24 C 6.307080 8.456164 4.238822 3.509310 7.275574 25 C 5.490956 7.664796 2.858261 4.832212 6.593719 26 C 3.957328 4.230383 4.394374 11.253222 4.541366 27 C 4.286110 4.257662 5.157089 11.402460 4.592503 28 C 5.350261 4.781237 6.512012 12.711428 5.402550 29 C 6.050907 5.254169 7.185997 13.809727 6.094664 30 C 5.823048 5.227668 6.663082 13.695346 6.055419 31 C 4.846151 4.735514 5.331357 12.482888 5.329166 32 H 2.100622 2.150663 6.334482 9.547287 1.081666 33 H 3.230931 2.150410 6.103756 12.181672 3.146733 34 H 3.242905 4.991470 1.871942 8.084205 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859853 8.892864 3.349004 7.722093 8.169674 37 H 6.823207 9.041315 4.066001 5.637483 8.038971 38 H 7.994278 10.234699 5.828123 3.490079 9.040858 39 H 6.579692 8.605888 4.881070 3.490957 7.420444 40 H 5.109485 7.161666 2.511446 5.648274 6.179728 41 H 4.072339 4.328926 4.902363 10.586842 4.387606 42 H 6.988064 5.959717 8.262316 14.807607 6.902113 43 H 6.628158 5.917601 7.425746 14.614081 6.839514 44 H 3.262655 3.967572 4.052661 10.891569 4.125047 45 H 2.527286 4.201077 2.745477 9.134492 3.762566 46 H 5.591098 6.853013 2.959151 9.580237 6.575723 47 H 6.617682 7.836871 3.472866 10.541557 7.684960 48 H 6.028993 6.810042 4.157533 11.270979 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732633 4.781312 3.914690 4.691845 18 C 6.619399 4.331685 4.226574 3.661960 4.345280 19 C 10.280563 8.883283 8.850660 8.888981 9.228022 20 C 7.320890 5.299318 5.225561 4.916104 5.463687 21 C 8.295174 6.323289 6.462115 6.129654 6.763749 22 C 9.166420 7.399304 7.522807 7.323883 7.871966 23 C 9.169139 7.597749 7.555083 7.514611 7.902890 24 C 8.297710 6.772562 6.532891 6.569572 6.831101 25 C 7.331454 5.582433 5.284255 5.209782 5.523502 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529379 3.631770 3.688132 28 C 4.185380 4.691570 3.804258 4.784195 4.697691 29 C 4.494183 5.048797 4.347016 5.135728 5.138182 30 C 4.200650 4.366721 3.844401 4.425718 4.666267 31 C 3.552004 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595789 7.552557 33 H 1.080664 2.847615 3.526457 4.801396 5.821319 34 H 4.364505 2.663455 1.921355 2.472201 3.049020 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081057 5.685933 5.840135 4.953269 5.697660 37 H 8.534690 6.468538 6.753669 6.299219 7.052492 38 H 9.997852 8.253971 8.482726 8.257848 8.857758 39 H 8.554394 7.242196 6.880391 7.045087 7.164572 40 H 6.797960 5.117168 4.578736 4.582198 4.736005 41 H 3.863584 3.802574 2.722950 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109519 43 H 4.864075 5.049450 4.694523 5.099556 5.379663 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715612 10.202076 6.705110 27 C 4.868781 7.214312 6.515927 10.419085 7.308475 28 C 6.129099 8.515566 7.875228 11.751144 8.693060 29 C 6.577130 8.977057 8.523976 12.809306 9.494953 30 C 5.864785 8.201890 7.933823 12.641657 9.044854 31 C 4.514004 6.830159 6.574579 11.406431 7.713090 32 H 6.758562 7.926617 7.031003 8.800451 7.105330 33 H 5.676884 7.564091 7.156316 11.192948 8.008628 34 H 2.412663 4.131636 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646878 6.839747 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510080 8.765701 8.639046 13.542100 9.826071 44 H 3.359335 5.080120 4.953218 9.799767 6.063431 45 H 2.559072 3.872510 3.486172 8.044685 4.415594 46 H 2.756284 4.797770 4.168816 8.517949 5.050224 47 H 2.702938 4.532673 4.420992 9.432997 5.596841 48 H 3.435156 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999664 8.949208 7.849423 6.649560 27 C 8.626991 9.520597 9.268619 8.057421 6.989164 28 C 10.013288 10.904901 10.627497 9.395513 8.354351 29 C 10.780206 11.772955 11.622260 10.444060 9.319506 30 C 10.267460 11.363570 11.376867 10.291342 9.073667 31 C 8.911892 10.034651 10.110763 9.076599 7.823986 32 H 7.864966 8.296956 8.020493 7.270361 6.782663 33 H 9.012677 9.970495 10.030216 9.139645 8.090991 34 H 5.029859 5.920569 5.767982 4.661202 3.470827 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951589 8.567897 7.305638 6.341104 42 H 11.858774 12.839062 12.658864 11.460853 10.359853 43 H 11.003301 12.152290 12.248396 11.207923 9.956679 44 H 7.009005 8.164332 8.484997 7.726770 6.498034 45 H 5.334350 6.431889 6.740048 6.042477 4.861825 46 H 6.414724 7.393660 7.255681 6.089234 4.861910 47 H 6.811122 7.960443 8.092360 7.110092 5.798272 48 H 7.818087 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412408 6.187813 6.973152 7.047648 33 H 3.029305 3.508528 3.875991 3.858787 3.417018 34 H 3.192591 3.612346 4.998957 5.878807 5.632099 35 H 2.761855 4.048070 5.009113 5.062306 4.101967 36 H 7.271818 8.289980 9.586968 10.019022 9.199554 37 H 8.272370 9.073413 10.446795 11.099633 10.461928 38 H 9.975283 10.539640 11.924932 12.764265 12.310584 39 H 8.075294 8.096895 9.379061 10.520090 10.510201 40 H 5.840320 6.067433 7.410467 8.422177 8.265165 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030874 45 H 3.453172 4.465112 5.683955 6.108610 5.413788 46 H 3.330037 3.685499 4.786098 5.491257 5.257748 47 H 4.009213 4.748961 5.679622 6.002482 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936073 0.000000 35 H 2.822180 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731693 8.488294 5.171524 5.219350 37 H 9.082473 8.325357 9.186821 5.558743 6.815431 38 H 10.966875 9.045846 10.806719 6.942831 8.936764 39 H 9.374317 7.323476 9.420893 4.961545 8.060676 40 H 7.073790 6.435398 7.515603 2.703071 5.604243 41 H 3.371247 5.057723 4.093725 3.176217 4.531419 42 H 3.392061 7.730283 4.620842 6.934220 6.071494 43 H 2.137771 7.852107 3.940479 6.552809 4.572806 44 H 2.797303 5.163313 2.684344 3.641834 2.564981 45 H 4.096394 4.613531 3.793066 2.552806 3.055600 46 H 4.260119 7.310129 6.158548 2.615641 3.063795 47 H 4.433352 8.529829 6.745893 3.862469 2.517341 48 H 3.079645 7.765027 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732044 9.991646 7.243296 5.377508 42 H 11.087155 12.184157 13.834855 11.494652 9.442900 43 H 9.714902 11.114566 13.068599 11.478557 9.188260 44 H 5.966035 7.011607 8.965297 8.253387 6.074671 45 H 4.771272 5.428284 7.243947 6.627362 4.575174 46 H 5.814006 6.860875 8.424756 6.308693 3.967778 47 H 5.432695 7.011856 8.900491 7.515383 5.117030 48 H 6.732080 8.111646 9.907446 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956899 4.509776 0.000000 45 H 4.539677 7.164237 6.067641 1.773169 0.000000 46 H 3.523846 6.455174 6.092780 4.758808 4.400522 47 H 4.916982 6.925731 6.014431 4.911440 4.844897 48 H 3.563076 5.188438 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678289040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134226135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000003 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1359 731. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000206 -0.000003016 -0.000001865 2 9 -0.000000520 -0.000001582 -0.000000979 3 9 0.000002142 0.000002633 0.000001281 4 8 0.000000620 0.000000797 0.000000253 5 7 -0.000002052 0.000000782 0.000000749 6 7 -0.000002187 0.000001338 0.000001335 7 7 -0.000002845 0.000002091 0.000001838 8 7 0.000000412 -0.000000868 -0.000000653 9 7 0.000000088 0.000001981 0.000001203 10 6 -0.000002718 0.000002373 0.000001972 11 6 -0.000002436 0.000001179 0.000001190 12 6 -0.000001431 -0.000000405 0.000000022 13 6 0.000000147 -0.000000131 -0.000000144 14 6 0.000000751 -0.000001342 -0.000000944 15 6 0.000002294 -0.000001115 -0.000001109 16 6 0.000000347 -0.000001667 -0.000001129 17 6 -0.000000367 -0.000002517 -0.000001592 18 6 0.000000019 -0.000001432 -0.000000827 19 6 0.000000261 0.000001319 0.000000991 20 6 0.000000040 -0.000000672 -0.000000422 21 6 -0.000000704 -0.000001028 -0.000000635 22 6 -0.000000696 -0.000000370 -0.000000114 23 6 -0.000000011 0.000000732 0.000000411 24 6 0.000000791 0.000001099 0.000000466 25 6 0.000000721 0.000000411 0.000000125 26 6 0.000000560 0.000000167 0.000000050 27 6 0.000001192 0.000001259 0.000000587 28 6 0.000001394 0.000001594 0.000000801 29 6 0.000001146 0.000000857 0.000000340 30 6 0.000000477 -0.000000223 -0.000000227 31 6 0.000000121 -0.000000512 -0.000000370 32 1 -0.000002990 0.000003051 0.000002488 33 1 -0.000002271 0.000000689 0.000000902 34 1 0.000000567 0.000000416 0.000000240 35 1 0.000000352 -0.000001996 -0.000001315 36 1 -0.000000682 -0.000003150 -0.000001868 37 1 -0.000001295 -0.000001882 -0.000000969 38 1 -0.000001221 -0.000000685 -0.000000200 39 1 0.000001382 0.000001909 0.000000988 40 1 0.000001325 0.000000699 0.000000213 41 1 0.000001455 0.000001844 0.000000923 42 1 0.000001361 0.000001146 0.000000494 43 1 0.000000148 -0.000000814 -0.000000548 44 1 -0.000001812 -0.000001028 -0.000000319 45 1 -0.000001700 -0.000000596 -0.000000066 46 1 0.000002710 -0.000000430 -0.000000765 47 1 0.000002723 -0.000001942 -0.000001727 48 1 0.000002598 -0.000000959 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000032 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= 8.64D-12 DEPred=-3.71D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.60665419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-5.213926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706264 2 9 0 -2.014386 10.796716 2.824217 3 9 0 2.463641 9.476475 0.054197 4 8 0 1.049206 8.394197 4.507268 5 7 0 1.083064 11.159946 5.095569 6 7 0 2.108611 10.875457 5.924735 7 7 0 2.701049 12.489812 4.454090 8 7 0 -0.529424 7.361499 6.476582 9 7 0 3.814999 4.264345 11.912642 10 6 0 3.051116 11.699786 5.501908 11 6 0 1.454263 12.114834 4.224515 12 6 0 -0.144478 10.404087 5.144578 13 6 0 -0.084108 9.167653 4.204793 14 6 0 -1.387658 8.321989 4.372565 15 6 0 -1.376608 7.099725 3.447348 16 6 0 -1.519675 7.874209 5.800051 17 6 0 -2.201418 7.296702 8.061925 18 6 0 -0.888164 7.035729 7.764612 19 6 0 3.016108 4.736557 11.211094 20 6 0 0.111775 6.450664 8.664175 21 6 0 -0.089852 6.417351 10.052414 22 6 0 0.857278 5.852920 10.892013 23 6 0 2.034549 5.316105 10.349397 24 6 0 2.251880 5.351117 8.964619 25 6 0 1.295172 5.914856 8.134209 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203591 9.323564 2.033324 28 6 0 1.350488 9.800574 0.738712 29 6 0 0.394070 10.599761 0.128402 30 6 0 -0.749449 10.926329 0.851614 31 6 0 -0.894095 10.448234 2.145016 32 1 0 4.024329 11.735891 5.972604 33 1 0 0.793098 12.501575 3.462199 34 1 0 0.850102 7.942040 5.352281 35 1 0 -2.242516 8.956700 4.125368 36 1 0 -2.739549 7.104387 8.979593 37 1 0 -0.985681 6.851909 10.484635 38 1 0 0.697495 5.832488 11.965097 39 1 0 3.163860 4.934744 8.549108 40 1 0 1.454593 5.937111 7.061524 41 1 0 1.972572 8.706204 2.480965 42 1 0 0.543266 10.955756 -0.885248 43 1 0 -1.529946 11.547874 0.425553 44 1 0 -0.974897 11.057106 4.874060 45 1 0 -0.276496 10.078919 6.177714 46 1 0 -0.498332 6.482902 3.651046 47 1 0 -2.273693 6.494702 3.601349 48 1 0 -1.346460 7.412722 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414208 3.858130 5.491402 2.827827 0.000000 6 N 5.917879 5.159313 6.045362 3.047655 1.349146 7 N 7.604108 5.268622 5.338129 4.416500 2.190414 8 N 2.553794 5.229301 7.394497 2.727038 4.351495 9 N 9.344855 12.619550 13.023639 8.918792 10.073989 10 C 7.198378 5.800420 5.913188 3.990473 2.080810 11 C 6.559018 3.966080 5.036997 3.753286 1.344743 12 C 4.052469 3.005792 5.794370 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900309 2.441653 3.831606 15 C 3.744806 3.802998 5.648887 2.946806 5.025138 16 C 1.735294 4.200163 7.172789 2.922469 4.250484 17 C 1.714943 6.302274 9.520393 4.940308 5.874670 18 C 2.541743 6.310380 8.754561 4.026057 5.293269 19 C 8.184123 11.505264 12.134595 7.885957 9.077237 20 C 3.979970 7.583787 9.424358 4.683586 5.987962 21 C 4.700469 8.667727 10.763034 5.996167 6.959759 22 C 6.075080 9.888220 11.539879 6.874583 7.862205 23 C 6.759610 10.151812 11.112332 6.676528 7.915712 24 C 6.290314 9.249870 9.821356 5.529443 7.076593 25 C 4.973015 7.936103 8.907134 4.400265 6.065417 26 C 5.254804 2.375982 3.627868 2.357661 2.958237 27 C 6.423556 3.626439 2.351181 2.647254 3.572697 28 C 7.602492 4.082157 1.346370 4.033693 4.571828 29 C 7.848440 3.620342 2.355929 4.946533 5.045916 30 C 6.926562 2.346919 3.614125 4.796943 4.628588 31 C 5.593915 1.355657 4.073110 3.684525 3.622355 32 H 7.993144 6.874625 6.524435 4.708023 3.122810 33 H 6.729284 3.345972 4.853495 4.245976 2.133529 34 H 4.077172 4.769231 5.746972 0.978843 3.236524 35 H 2.858949 2.265103 6.244398 3.361204 4.105492 36 H 2.451056 7.214417 10.600126 6.001664 6.793053 37 H 4.426903 8.677657 11.295141 6.499872 7.202841 38 H 6.776671 10.749583 12.580439 7.893368 8.701774 39 H 7.115665 9.692849 9.658216 5.725037 7.416858 40 H 4.911201 7.321499 7.915043 3.567329 5.592944 41 H 6.561677 4.514852 2.593004 2.248523 3.694351 42 H 8.887260 4.508548 2.599744 5.991393 6.008597 43 H 7.368475 2.559787 4.514127 5.766984 5.365385 44 H 4.108776 2.313048 6.128051 3.364909 2.072401 45 H 3.472709 3.844663 6.735633 2.717750 2.046475 46 H 4.221849 4.646618 5.538239 2.604043 5.144142 47 H 3.518550 4.379326 6.626884 3.933247 5.938436 48 H 4.646061 3.475216 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428505 6.389524 0.000000 9 N 9.081497 11.159264 7.616898 0.000000 10 C 1.321597 1.358164 5.708852 9.847173 0.000000 11 C 2.203400 1.322040 5.621477 11.238796 2.086609 12 C 2.430482 3.595002 3.343614 9.958945 3.466749 13 C 3.268457 4.342348 2.936243 9.932593 4.233656 14 C 4.599275 5.839086 2.466980 10.019225 5.691015 15 C 5.704415 6.833290 3.156344 10.327312 6.707200 16 C 4.710360 6.397649 1.304286 8.879957 5.967920 17 C 5.995950 8.001190 2.305011 7.760186 7.316417 18 C 5.206661 7.320453 1.376170 6.856125 6.510852 19 C 8.152008 10.289282 6.471223 1.163349 9.004588 20 C 5.574108 7.803875 2.454857 5.389471 6.796540 21 C 6.461090 8.718092 3.724408 4.831536 7.647020 22 C 7.173950 9.428397 4.867729 3.509041 8.249364 23 C 7.105597 9.309185 5.075066 2.592284 8.079786 24 C 6.307119 8.456216 4.238823 3.509310 7.275627 25 C 5.490994 7.664842 2.858261 4.832212 6.593767 26 C 3.957311 4.230374 4.394375 11.253223 4.541349 27 C 4.286083 4.257653 5.157090 11.402459 4.592478 28 C 5.350230 4.781219 6.512012 12.711426 5.402516 29 C 6.050879 5.254143 7.185998 13.809727 6.094630 30 C 5.823027 5.227642 6.663083 13.695348 6.055391 31 C 4.846136 4.735496 5.331358 12.482891 5.329146 32 H 2.100622 2.150663 6.334506 9.547348 1.081666 33 H 3.230931 2.150410 6.103765 12.181701 3.146732 34 H 3.242912 4.991490 1.871944 8.084206 4.357466 35 H 5.084452 6.085209 3.317764 10.924895 6.118981 36 H 6.859867 8.892867 3.349003 7.722092 8.169688 37 H 6.823216 9.041316 4.065999 5.637484 8.038981 38 H 7.994295 10.234716 5.828122 3.490079 9.040881 39 H 6.579739 8.605953 4.881071 3.490957 7.420508 40 H 5.109530 7.161722 2.511447 5.648274 6.179783 41 H 4.072311 4.328925 4.902363 10.586840 4.387584 42 H 6.988034 5.959688 8.262317 14.807606 6.902076 43 H 6.628139 5.917573 7.425747 14.614084 6.839487 44 H 3.262657 3.967568 4.052657 10.891572 4.125047 45 H 2.527292 4.201078 2.745481 9.134495 3.762569 46 H 5.591096 6.853021 2.959147 9.580229 6.575725 47 H 6.617683 7.836873 3.472863 10.541549 7.684962 48 H 6.028985 6.810039 4.157530 11.270972 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732627 4.781310 3.914690 4.691848 18 C 6.619407 4.331684 4.226574 3.661959 4.345279 19 C 10.280594 8.883289 8.850662 8.888980 9.228016 20 C 7.320906 5.299319 5.225561 4.916103 5.463685 21 C 8.295179 6.323283 6.462110 6.129652 6.763747 22 C 9.166432 7.399301 7.522804 7.323882 7.871964 23 C 9.169166 7.597754 7.555084 7.514610 7.902884 24 C 8.297749 6.772573 6.532897 6.569572 6.831094 25 C 7.331489 5.582444 5.284261 5.209782 5.523495 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784197 4.697696 29 C 4.494174 5.048796 4.347016 5.135730 5.138186 30 C 4.200637 4.366722 3.844402 4.425720 4.666269 31 C 3.551993 3.092126 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157544 6.595791 7.552555 33 H 1.080664 2.847614 3.526467 4.801396 5.821325 34 H 4.364524 2.663457 1.921355 2.472201 3.049017 35 H 4.863107 2.745083 2.170146 1.093045 2.158209 36 H 8.081052 5.685926 5.840133 4.953269 5.697663 37 H 8.534682 6.468524 6.753660 6.299216 7.052493 38 H 9.997858 8.253964 8.482721 8.257846 8.857756 39 H 8.554444 7.242213 6.880400 7.045088 7.164563 40 H 6.798006 5.117186 4.578747 4.582198 4.735995 41 H 3.863595 3.802570 2.722949 3.875166 3.838187 42 H 5.318182 6.093942 5.431337 6.189490 6.109524 43 H 4.864057 5.049452 4.694523 5.099557 5.379664 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753189 4.188168 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715612 10.202077 6.705110 27 C 4.868782 7.214311 6.515926 10.419084 7.308475 28 C 6.129100 8.515566 7.875228 11.751143 8.693059 29 C 6.577132 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201889 7.933824 12.641658 9.044854 31 C 4.514005 6.830158 6.574579 11.406433 7.713091 32 H 6.758575 7.926638 7.031031 8.800509 7.105368 33 H 5.676882 7.564080 7.156318 11.192974 8.008638 34 H 2.412663 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673117 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236283 9.646876 6.839745 42 H 7.644925 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765701 8.639047 13.542103 9.826072 44 H 3.359327 5.080106 4.953210 9.799769 6.063426 45 H 2.559076 3.872507 3.486172 8.044687 4.415595 46 H 2.756284 4.797773 4.168814 8.517942 5.050221 47 H 2.702939 4.532678 4.420992 9.432990 5.596839 48 H 3.435155 5.726846 5.396892 10.189278 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949209 7.849428 6.649565 27 C 8.626985 9.520592 9.268618 8.057425 6.989168 28 C 10.013282 10.904896 10.627496 9.395516 8.354354 29 C 10.780202 11.772951 11.622260 10.444063 9.319510 30 C 10.267457 11.363567 11.376868 10.291347 9.073672 31 C 8.911889 10.034649 10.110765 9.076604 7.823991 32 H 7.864998 8.296996 8.020548 7.270424 6.782719 33 H 9.012675 9.970500 10.030238 9.139679 8.091021 34 H 5.029855 5.920566 5.767982 4.661207 3.470834 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174306 8.951583 8.567895 7.305641 6.341108 42 H 11.858769 12.839058 12.658864 11.460856 10.359857 43 H 11.003299 12.152289 12.248398 11.207928 9.956684 44 H 7.008993 8.164324 8.484997 7.726776 6.498040 45 H 5.334343 6.431884 6.740049 6.042486 4.861834 46 H 6.414723 7.393656 7.255674 6.089225 4.861901 47 H 6.811123 7.960443 8.092354 7.110082 5.798262 48 H 7.818085 8.910452 8.888918 7.764447 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507422 5.412376 6.187771 6.973111 7.047615 33 H 3.029317 3.508552 3.876012 3.858798 3.417016 34 H 3.192591 3.612345 4.998955 5.878806 5.632099 35 H 2.761856 4.048072 5.009115 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199553 37 H 8.272362 9.073403 10.446786 11.099625 10.461921 38 H 9.975277 10.539632 11.924924 12.764259 12.310579 39 H 8.075303 8.096903 9.379068 10.520097 10.510209 40 H 5.840330 6.067443 7.410475 8.422185 8.265173 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977531 4.907890 4.960293 4.030880 45 H 3.453172 4.465108 5.683951 6.108610 5.413790 46 H 3.330039 3.685503 4.786102 5.491260 5.257749 47 H 4.009215 4.748965 5.679628 6.002486 5.433570 48 H 2.665095 3.207625 3.966954 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363913 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985360 4.936093 0.000000 35 H 2.822181 7.099967 4.713903 3.478382 0.000000 36 H 7.829334 8.731715 8.488279 5.171523 5.219350 37 H 9.082466 8.325377 9.186806 5.558736 6.815428 38 H 10.966871 9.045880 10.806717 6.942826 8.936762 39 H 9.374325 7.323550 9.420939 4.961554 8.060677 40 H 7.073798 6.435460 7.515645 2.703085 5.604244 41 H 3.371247 5.057693 4.093754 3.176214 4.531421 42 H 3.392062 7.730236 4.620851 6.934219 6.071497 43 H 2.137771 7.852076 3.940468 6.552809 4.572807 44 H 2.797309 5.163314 2.684334 3.641834 2.564976 45 H 4.096398 4.613536 3.793062 2.552805 3.055607 46 H 4.260119 7.310129 6.158562 2.615638 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079645 7.765017 5.621517 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477749 0.000000 41 H 8.185479 8.732033 9.991637 7.243303 5.377518 42 H 11.087155 12.184149 13.834848 11.494659 9.442908 43 H 9.714902 11.114560 13.068596 11.478565 9.188267 44 H 5.966020 7.011587 8.965285 8.253400 6.074683 45 H 4.771268 5.428269 7.243938 6.627375 4.575191 46 H 5.814010 6.860876 8.424754 6.308681 3.967766 47 H 5.432702 7.011862 8.900493 7.515369 5.117015 48 H 6.732084 8.111646 9.907444 8.018068 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956905 4.509783 0.000000 45 H 4.539670 7.164236 6.067645 1.773169 0.000000 46 H 3.523851 6.455178 6.092781 4.758805 4.400523 47 H 4.916988 6.925736 6.014432 4.911436 4.844902 48 H 3.563082 5.188443 4.586214 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676871312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132808227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000005 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000240 -0.000003004 -0.000001891 2 9 -0.000000479 -0.000001603 -0.000000852 3 9 0.000002086 0.000002630 0.000001315 4 8 0.000000663 0.000000676 0.000000532 5 7 -0.000002000 0.000000614 0.000000910 6 7 -0.000002366 0.000001500 0.000001309 7 7 -0.000002786 0.000002241 0.000001983 8 7 0.000000459 -0.000000905 -0.000000663 9 7 0.000000159 0.000001957 0.000001253 10 6 -0.000002698 0.000002274 0.000001858 11 6 -0.000002340 0.000001067 0.000001063 12 6 -0.000001415 -0.000000289 0.000000026 13 6 0.000000052 -0.000000201 -0.000000121 14 6 0.000000789 -0.000001226 -0.000000992 15 6 0.000002288 -0.000001199 -0.000001196 16 6 0.000000417 -0.000001593 -0.000001063 17 6 -0.000000329 -0.000002591 -0.000001521 18 6 0.000000001 -0.000001350 -0.000000918 19 6 -0.000000004 0.000001444 0.000000804 20 6 0.000000015 -0.000000679 -0.000000486 21 6 -0.000000669 -0.000001108 -0.000000462 22 6 -0.000000716 -0.000000364 -0.000000117 23 6 0.000000159 0.000000668 0.000000396 24 6 0.000000810 0.000001081 0.000000605 25 6 0.000000789 0.000000421 0.000000130 26 6 0.000000462 0.000000185 -0.000000014 27 6 0.000001144 0.000001264 0.000000610 28 6 0.000001542 0.000001585 0.000000665 29 6 0.000001105 0.000000864 0.000000363 30 6 0.000000418 -0.000000209 -0.000000206 31 6 0.000000193 -0.000000558 -0.000000374 32 1 -0.000003010 0.000003047 0.000002496 33 1 -0.000002304 0.000000700 0.000000829 34 1 0.000000531 0.000000510 0.000000119 35 1 0.000000359 -0.000001967 -0.000001336 36 1 -0.000000732 -0.000003134 -0.000001896 37 1 -0.000001293 -0.000001897 -0.000000963 38 1 -0.000001237 -0.000000686 -0.000000224 39 1 0.000001373 0.000001940 0.000000973 40 1 0.000001341 0.000000700 0.000000215 41 1 0.000001456 0.000001849 0.000000900 42 1 0.000001372 0.000001148 0.000000472 43 1 0.000000166 -0.000000812 -0.000000546 44 1 -0.000001856 -0.000001014 -0.000000314 45 1 -0.000001715 -0.000000682 -0.000000128 46 1 0.000002709 -0.000000428 -0.000000756 47 1 0.000002733 -0.000001910 -0.000001710 48 1 0.000002594 -0.000000959 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001346 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 0.000000035 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 4.55D-12 DEPred=-5.21D-12 R=-8.72D-01 Trust test=-8.72D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.66092692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355844D-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 3.27923 0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58913 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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-0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.762502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984246 6.706259 2 9 0 -2.014386 10.796722 2.824222 3 9 0 2.463627 9.476467 0.054185 4 8 0 1.049205 8.394199 4.507265 5 7 0 1.083070 11.159938 5.095575 6 7 0 2.108602 10.875450 5.924759 7 7 0 2.701072 12.489788 4.454109 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815006 4.264364 11.912644 10 6 0 3.051120 11.699769 5.501938 11 6 0 1.454288 12.114815 4.224518 12 6 0 -0.144478 10.404088 5.144575 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387660 8.321991 4.372562 15 6 0 -1.376612 7.099728 3.447345 16 6 0 -1.519676 7.874210 5.800049 17 6 0 -2.201420 7.296696 8.061920 18 6 0 -0.888164 7.035729 7.764609 19 6 0 3.016114 4.736572 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089856 6.417344 10.052411 22 6 0 0.857274 5.852916 10.892010 23 6 0 2.034554 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964620 25 6 0 1.295181 5.914874 8.134209 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033317 28 6 0 1.350477 9.800570 0.738703 29 6 0 0.394060 10.599760 0.128397 30 6 0 -0.749456 10.926332 0.851614 31 6 0 -0.894098 10.448237 2.145016 32 1 0 4.024325 11.735872 5.972649 33 1 0 0.793137 12.501554 3.462188 34 1 0 0.850101 7.942043 5.352278 35 1 0 -2.242517 8.956704 4.125367 36 1 0 -2.739552 7.104377 8.979587 37 1 0 -0.985692 6.851890 10.484631 38 1 0 0.697487 5.832477 11.965094 39 1 0 3.163876 4.934777 8.549111 40 1 0 1.454607 5.937136 7.061526 41 1 0 1.972564 8.706199 2.480955 42 1 0 0.543253 10.955755 -0.885253 43 1 0 -1.529952 11.547880 0.425555 44 1 0 -0.974892 11.057113 4.874053 45 1 0 -0.276504 10.078920 6.177710 46 1 0 -0.498336 6.482903 3.651042 47 1 0 -2.273697 6.494705 3.601347 48 1 0 -1.346465 7.412725 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414210 3.858135 5.491414 2.827821 0.000000 6 N 5.917870 5.159317 6.045398 3.047658 1.349146 7 N 7.604110 5.268638 5.338147 4.416486 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351484 9 N 9.344855 12.619545 13.023644 8.918791 10.073968 10 C 7.198371 5.800431 5.913226 3.990468 2.080810 11 C 6.559027 3.966093 5.036996 3.753269 1.344743 12 C 4.052475 3.005787 5.794373 2.422953 1.442423 13 C 4.016681 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985706 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200162 7.172787 2.922469 4.250479 17 C 1.714943 6.302273 9.520393 4.940308 5.874667 18 C 2.541743 6.310378 8.754562 4.026056 5.293261 19 C 8.184123 11.505259 12.134599 7.885956 9.077217 20 C 3.979970 7.583784 9.424360 4.683585 5.987949 21 C 4.700469 8.667727 10.763041 5.996170 6.959754 22 C 6.075080 9.888218 11.539885 6.874586 7.862196 23 C 6.759611 10.151808 11.112336 6.676526 7.915694 24 C 6.290315 9.249864 9.821356 5.529438 7.076567 25 C 4.973016 7.936097 8.907132 4.400259 6.065392 26 C 5.254805 2.375982 3.627868 2.357662 2.958244 27 C 6.423556 3.626439 2.351181 2.647257 3.572706 28 C 7.602491 4.082157 1.346369 4.033696 4.571840 29 C 7.848438 3.620342 2.355929 4.946535 5.045928 30 C 6.926561 2.346919 3.614125 4.796944 4.628599 31 C 5.593915 1.355657 4.073110 3.684525 3.622363 32 H 7.993132 6.874636 6.524485 4.708022 3.122810 33 H 6.729300 3.345988 4.853470 4.245954 2.133530 34 H 4.077172 4.769229 5.746975 0.978843 3.236513 35 H 2.858949 2.265102 6.244395 3.361204 4.105493 36 H 2.451056 7.214416 10.600127 6.001665 6.793052 37 H 4.426902 8.677660 11.295150 6.499879 7.202845 38 H 6.776670 10.749583 12.580448 7.893373 8.701770 39 H 7.115666 9.692840 9.658213 5.725028 7.416825 40 H 4.911202 7.321491 7.915037 3.567318 5.592912 41 H 6.561677 4.514852 2.593004 2.248526 3.694358 42 H 8.887258 4.508549 2.599744 5.991395 6.008611 43 H 7.368474 2.559788 4.514127 5.766984 5.365395 44 H 4.108790 2.313041 6.128049 3.364909 2.072402 45 H 3.472709 3.844653 6.735639 2.717752 2.046474 46 H 4.221845 4.646619 5.538233 2.604045 5.144140 47 H 3.518543 4.379328 6.626877 3.933248 5.938434 48 H 4.646058 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389507 0.000000 9 N 9.081467 11.159220 7.616898 0.000000 10 C 1.321597 1.358164 5.708833 9.847128 0.000000 11 C 2.203400 1.322040 5.621465 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268462 4.342346 2.936242 9.932592 4.233658 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156346 10.327317 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995934 8.001184 2.305011 7.760186 7.316402 18 C 5.206641 7.320437 1.376170 6.856126 6.510830 19 C 8.151979 10.289241 6.471224 1.163349 9.004544 20 C 5.574084 7.803850 2.454857 5.389471 6.796510 21 C 6.461071 8.718076 3.724410 4.831536 7.646996 22 C 7.173929 9.428374 4.867730 3.509041 8.249335 23 C 7.105568 9.309148 5.075066 2.592284 8.079745 24 C 6.307084 8.456169 4.238823 3.509310 7.275579 25 C 5.490960 7.664800 2.858261 4.832212 6.593723 26 C 3.957328 4.230383 4.394374 11.253222 4.541366 27 C 4.286110 4.257663 5.157090 11.402461 4.592503 28 C 5.350261 4.781238 6.512012 12.711429 5.402550 29 C 6.050907 5.254169 7.185997 13.809728 6.094664 30 C 5.823048 5.227668 6.663082 13.695347 6.055419 31 C 4.846151 4.735514 5.331357 12.482889 5.329166 32 H 2.100622 2.150663 6.334483 9.547292 1.081666 33 H 3.230931 2.150410 6.103757 12.181675 3.146732 34 H 3.242905 4.991471 1.871942 8.084206 4.357452 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892862 3.349004 7.722093 8.169672 37 H 6.823205 9.041312 4.066001 5.637483 8.038968 38 H 7.994278 10.234698 5.828123 3.490079 9.040857 39 H 6.579698 8.605895 4.881071 3.490957 7.420452 40 H 5.109491 7.161672 2.511446 5.648274 6.179734 41 H 4.072339 4.328927 4.902363 10.586843 4.387606 42 H 6.988063 5.959717 8.262316 14.807608 6.902113 43 H 6.628158 5.917601 7.425746 14.614082 6.839514 44 H 3.262655 3.967572 4.052661 10.891571 4.125047 45 H 2.527286 4.201077 2.745477 9.134494 3.762566 46 H 5.591098 6.853014 2.959150 9.580235 6.575724 47 H 6.617682 7.836872 3.472865 10.541556 7.684961 48 H 6.028993 6.810042 4.157532 11.270978 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732631 4.781312 3.914690 4.691845 18 C 6.619399 4.331685 4.226574 3.661960 4.345280 19 C 10.280566 8.883285 8.850661 8.888981 9.228021 20 C 7.320891 5.299318 5.225561 4.916104 5.463687 21 C 8.295173 6.323288 6.462114 6.129654 6.763748 22 C 9.166420 7.399304 7.522807 7.323883 7.871965 23 C 9.169141 7.597750 7.555083 7.514611 7.902889 24 C 8.297714 6.772564 6.532892 6.569572 6.831100 25 C 7.331457 5.582435 5.284256 5.209782 5.523501 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494183 5.048797 4.347016 5.135728 5.138183 30 C 4.200650 4.366721 3.844401 4.425718 4.666267 31 C 3.552003 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157548 6.595789 7.552557 33 H 1.080664 2.847615 3.526458 4.801396 5.821319 34 H 4.364506 2.663455 1.921355 2.472200 3.049019 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081055 5.685931 5.840135 4.953269 5.697660 37 H 8.534688 6.468536 6.753667 6.299219 7.052492 38 H 9.997852 8.253970 8.482725 8.257848 8.857757 39 H 8.554399 7.242199 6.880392 7.045087 7.164570 40 H 6.797965 5.117171 4.578738 4.582198 4.736003 41 H 3.863585 3.802574 2.722950 3.875164 3.838182 42 H 5.318192 6.093943 5.431337 6.189488 6.109520 43 H 4.864075 5.049450 4.694523 5.099556 5.379664 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988326 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214312 6.515927 10.419086 7.308476 28 C 6.129099 8.515566 7.875228 11.751145 8.693060 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864785 8.201889 7.933823 12.641657 9.044854 31 C 4.514004 6.830158 6.574579 11.406431 7.713090 32 H 6.758562 7.926616 7.031004 8.800455 7.105331 33 H 5.676883 7.564090 7.156315 11.192950 8.008629 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889205 7.110275 6.236284 9.646879 6.839747 42 H 7.644923 10.048575 9.603941 13.824432 10.567569 43 H 6.510079 8.765700 8.639046 13.542101 9.826071 44 H 3.359334 5.080118 4.953218 9.799768 6.063431 45 H 2.559072 3.872508 3.486171 8.044686 4.415595 46 H 2.756284 4.797770 4.168815 8.517948 5.050224 47 H 2.702938 4.532673 4.420992 9.432995 5.596841 48 H 3.435156 5.726844 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949208 7.849424 6.649561 27 C 8.626990 9.520597 9.268620 8.057423 6.989165 28 C 10.013288 10.904901 10.627498 9.395515 8.354352 29 C 10.780206 11.772955 11.622261 10.444061 9.319507 30 C 10.267459 11.363569 11.376868 10.291343 9.073668 31 C 8.911892 10.034650 10.110764 9.076600 7.823987 32 H 7.864966 8.296957 8.020497 7.270367 6.782668 33 H 9.012676 9.970495 10.030218 9.139648 8.090994 34 H 5.029858 5.920569 5.767982 4.661203 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951589 8.567898 7.305640 6.341106 42 H 11.858773 12.839062 12.658865 11.460854 10.359854 43 H 11.003301 12.152290 12.248396 11.207924 9.956680 44 H 7.009004 8.164331 8.484998 7.726772 6.498036 45 H 5.334350 6.431889 6.740049 6.042480 4.861827 46 H 6.414724 7.393659 7.255680 6.089233 4.861908 47 H 6.811122 7.960443 8.092359 7.110091 5.798270 48 H 7.818086 8.910454 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412408 6.187814 6.973153 7.047648 33 H 3.029305 3.508529 3.875991 3.858788 3.417018 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009112 5.062306 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199553 37 H 8.272369 9.073412 10.446794 11.099632 10.461927 38 H 9.975282 10.539640 11.924932 12.764265 12.310583 39 H 8.075296 8.096898 9.379063 10.520092 10.510203 40 H 5.840322 6.067436 7.410469 8.422179 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960287 4.030874 45 H 3.453172 4.465112 5.683955 6.108610 5.413787 46 H 3.330038 3.685499 4.786098 5.491257 5.257749 47 H 4.009214 4.748961 5.679623 6.002482 5.433568 48 H 2.665094 3.207620 3.966949 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985348 4.936074 0.000000 35 H 2.822179 7.099968 4.713912 3.478381 0.000000 36 H 7.829334 8.731692 8.488292 5.171524 5.219350 37 H 9.082472 8.325355 9.186819 5.558742 6.815431 38 H 10.966874 9.045845 10.806718 6.942830 8.936764 39 H 9.374318 7.323484 9.420897 4.961547 8.060676 40 H 7.073791 6.435405 7.515608 2.703074 5.604244 41 H 3.371247 5.057724 4.093726 3.176217 4.531419 42 H 3.392061 7.730283 4.620842 6.934220 6.071493 43 H 2.137771 7.852107 3.940479 6.552809 4.572805 44 H 2.797303 5.163312 2.684343 3.641834 2.564980 45 H 4.096394 4.613531 3.793066 2.552806 3.055600 46 H 4.260119 7.310130 6.158549 2.615641 3.063795 47 H 4.433352 8.529829 6.745893 3.862469 2.517341 48 H 3.079646 7.765027 5.621511 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185480 8.732043 9.991646 7.243298 5.377510 42 H 11.087154 12.184156 13.834854 11.494654 9.442902 43 H 9.714901 11.114564 13.068598 11.478559 9.188261 44 H 5.966033 7.011605 8.965296 8.253390 6.074674 45 H 4.771270 5.428281 7.243946 6.627365 4.575178 46 H 5.814007 6.860875 8.424756 6.308691 3.967776 47 H 5.432696 7.011857 8.900491 7.515381 5.117028 48 H 6.732081 8.111646 9.907446 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956899 4.509776 0.000000 45 H 4.539677 7.164237 6.067640 1.773169 0.000000 46 H 3.523846 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844897 48 H 3.563076 5.188438 4.586213 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678117791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134054885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000006 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3147 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2093 284. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000003023 -0.000001859 2 9 -0.000000539 -0.000001569 -0.000001001 3 9 0.000002141 0.000002634 0.000001284 4 8 0.000000612 0.000000828 0.000000205 5 7 -0.000002099 0.000000768 0.000000701 6 7 -0.000002122 0.000001346 0.000001389 7 7 -0.000002868 0.000002039 0.000001830 8 7 0.000000431 -0.000000865 -0.000000663 9 7 0.000000131 0.000001956 0.000001243 10 6 -0.000002721 0.000002379 0.000001972 11 6 -0.000002391 0.000001242 0.000001219 12 6 -0.000001437 -0.000000430 0.000000021 13 6 0.000000158 -0.000000133 -0.000000125 14 6 0.000000748 -0.000001347 -0.000000936 15 6 0.000002291 -0.000001105 -0.000001096 16 6 0.000000308 -0.000001669 -0.000001152 17 6 -0.000000395 -0.000002509 -0.000001605 18 6 -0.000000004 -0.000001434 -0.000000802 19 6 0.000000032 0.000001454 0.000000783 20 6 0.000000040 -0.000000671 -0.000000416 21 6 -0.000000702 -0.000001037 -0.000000588 22 6 -0.000000546 -0.000000441 -0.000000165 23 6 0.000000070 0.000000685 0.000000500 24 6 0.000000780 0.000001086 0.000000624 25 6 0.000000776 0.000000385 0.000000119 26 6 0.000000578 0.000000154 0.000000064 27 6 0.000001207 0.000001249 0.000000577 28 6 0.000001381 0.000001596 0.000000805 29 6 0.000001149 0.000000855 0.000000346 30 6 0.000000485 -0.000000224 -0.000000229 31 6 0.000000109 -0.000000497 -0.000000392 32 1 -0.000003007 0.000003045 0.000002478 33 1 -0.000002288 0.000000693 0.000000889 34 1 0.000000562 0.000000409 0.000000243 35 1 0.000000354 -0.000002001 -0.000001314 36 1 -0.000000671 -0.000003150 -0.000001869 37 1 -0.000001306 -0.000001873 -0.000000975 38 1 -0.000001235 -0.000000675 -0.000000228 39 1 0.000001356 0.000001925 0.000000981 40 1 0.000001316 0.000000707 0.000000195 41 1 0.000001457 0.000001838 0.000000931 42 1 0.000001360 0.000001145 0.000000500 43 1 0.000000147 -0.000000815 -0.000000544 44 1 -0.000001806 -0.000001029 -0.000000313 45 1 -0.000001694 -0.000000587 -0.000000052 46 1 0.000002715 -0.000000433 -0.000000765 47 1 0.000002724 -0.000001943 -0.000001728 48 1 0.000002599 -0.000000958 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001345 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 0.000000041 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.82D-12 DEPred=-4.76D-12 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.20606155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.987334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984253 6.706264 2 9 0 -2.014386 10.796715 2.824217 3 9 0 2.463643 9.476476 0.054199 4 8 0 1.049206 8.394197 4.507268 5 7 0 1.083064 11.159946 5.095569 6 7 0 2.108611 10.875457 5.924733 7 7 0 2.701046 12.489814 4.454089 8 7 0 -0.529424 7.361499 6.476582 9 7 0 3.814999 4.264345 11.912642 10 6 0 3.051116 11.699787 5.501905 11 6 0 1.454260 12.114835 4.224516 12 6 0 -0.144478 10.404086 5.144578 13 6 0 -0.084109 9.167653 4.204793 14 6 0 -1.387658 8.321988 4.372565 15 6 0 -1.376608 7.099725 3.447348 16 6 0 -1.519675 7.874209 5.800051 17 6 0 -2.201418 7.296703 8.061925 18 6 0 -0.888164 7.035728 7.764613 19 6 0 3.016108 4.736556 11.211094 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089851 6.417353 10.052414 22 6 0 0.857279 5.852921 10.892013 23 6 0 2.034549 5.316105 10.349397 24 6 0 2.251878 5.351115 8.964619 25 6 0 1.295171 5.914854 8.134209 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203592 9.323565 2.033325 28 6 0 1.350489 9.800575 0.738713 29 6 0 0.394072 10.599762 0.128403 30 6 0 -0.749448 10.926330 0.851615 31 6 0 -0.894094 10.448234 2.145016 32 1 0 4.024329 11.735892 5.972600 33 1 0 0.793094 12.501577 3.462200 34 1 0 0.850102 7.942040 5.352281 35 1 0 -2.242516 8.956700 4.125367 36 1 0 -2.739548 7.104388 8.979594 37 1 0 -0.985680 6.851912 10.484636 38 1 0 0.697497 5.832492 11.965097 39 1 0 3.163858 4.934740 8.549108 40 1 0 1.454591 5.937107 7.061524 41 1 0 1.972572 8.706204 2.480966 42 1 0 0.543268 10.955757 -0.885247 43 1 0 -1.529945 11.547875 0.425553 44 1 0 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6.302274 9.520393 4.940308 5.874669 18 C 2.541743 6.310381 8.754561 4.026056 5.293270 19 C 8.184122 11.505264 12.134593 7.885957 9.077238 20 C 3.979970 7.583788 9.424357 4.683586 5.987962 21 C 4.700469 8.667727 10.763033 5.996166 6.959758 22 C 6.075080 9.888220 11.539877 6.874582 7.862204 23 C 6.759610 10.151813 11.112331 6.676527 7.915713 24 C 6.290314 9.249871 9.821356 5.529444 7.076595 25 C 4.973015 7.936104 8.907134 4.400266 6.065419 26 C 5.254804 2.375982 3.627868 2.357660 2.958237 27 C 6.423556 3.626439 2.351181 2.647254 3.572696 28 C 7.602492 4.082157 1.346370 4.033693 4.571827 29 C 7.848440 3.620342 2.355929 4.946532 5.045915 30 C 6.926562 2.346919 3.614125 4.796942 4.628587 31 C 5.593915 1.355657 4.073110 3.684525 3.622354 32 H 7.993145 6.874623 6.524429 4.708023 3.122810 33 H 6.729282 3.345971 4.853498 4.245978 2.133529 34 H 4.077172 4.769232 5.746971 0.978843 3.236525 35 H 2.858949 2.265103 6.244399 3.361204 4.105492 36 H 2.451056 7.214417 10.600126 6.001663 6.793053 37 H 4.426903 8.677656 11.295139 6.499871 7.202839 38 H 6.776671 10.749582 12.580437 7.893367 8.701773 39 H 7.115665 9.692850 9.658216 5.725038 7.416861 40 H 4.911200 7.321500 7.915044 3.567331 5.592947 41 H 6.561677 4.514852 2.593004 2.248522 3.694350 42 H 8.887260 4.508548 2.599744 5.991392 6.008596 43 H 7.368475 2.559787 4.514127 5.766983 5.365384 44 H 4.108774 2.313050 6.128052 3.364909 2.072401 45 H 3.472709 3.844664 6.735632 2.717749 2.046475 46 H 4.221850 4.646618 5.538239 2.604043 5.144143 47 H 3.518551 4.379327 6.626885 3.933247 5.938436 48 H 4.646062 3.475216 4.927559 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428507 6.389525 0.000000 9 N 9.081498 11.159267 7.616897 0.000000 10 C 1.321597 1.358164 5.708854 9.847175 0.000000 11 C 2.203400 1.322040 5.621478 11.238797 2.086609 12 C 2.430482 3.595002 3.343614 9.958944 3.466749 13 C 3.268456 4.342348 2.936243 9.932593 4.233655 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704415 6.833290 3.156344 10.327312 6.707200 16 C 4.710361 6.397649 1.304286 8.879956 5.967921 17 C 5.995951 8.001190 2.305011 7.760186 7.316418 18 C 5.206662 7.320454 1.376170 6.856125 6.510854 19 C 8.152010 10.289285 6.471223 1.163349 9.004590 20 C 5.574110 7.803877 2.454857 5.389471 6.796542 21 C 6.461090 8.718092 3.724408 4.831536 7.647020 22 C 7.173951 9.428398 4.867729 3.509040 8.249365 23 C 7.105599 9.309187 5.075066 2.592284 8.079789 24 C 6.307122 8.456220 4.238823 3.509309 7.275632 25 C 5.490997 7.664846 2.858261 4.832211 6.593771 26 C 3.957310 4.230373 4.394375 11.253222 4.541347 27 C 4.286080 4.257652 5.157090 11.402458 4.592475 28 C 5.350226 4.781217 6.512012 12.711425 5.402513 29 C 6.050876 5.254140 7.185998 13.809726 6.094626 30 C 5.823025 5.227639 6.663084 13.695347 6.055388 31 C 4.846135 4.735494 5.331358 12.482891 5.329144 32 H 2.100622 2.150663 6.334507 9.547352 1.081666 33 H 3.230931 2.150410 6.103766 12.181702 3.146732 34 H 3.242913 4.991492 1.871944 8.084206 4.357467 35 H 5.084452 6.085208 3.317764 10.924895 6.118981 36 H 6.859868 8.892867 3.349003 7.722092 8.169689 37 H 6.823215 9.041315 4.065999 5.637483 8.038981 38 H 7.994294 10.234715 5.828122 3.490079 9.040881 39 H 6.579742 8.605958 4.881071 3.490956 7.420514 40 H 5.109534 7.161727 2.511447 5.648274 6.179789 41 H 4.072308 4.328925 4.902363 10.586839 4.387582 42 H 6.988030 5.959685 8.262317 14.807605 6.902072 43 H 6.628138 5.917570 7.425748 14.614083 6.839484 44 H 3.262658 3.967568 4.052657 10.891571 4.125047 45 H 2.527292 4.201078 2.745481 9.134494 3.762570 46 H 5.591095 6.853021 2.959147 9.580228 6.575725 47 H 6.617683 7.836873 3.472863 10.541549 7.684961 48 H 6.028984 6.810038 4.157530 11.270972 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732626 4.781310 3.914690 4.691848 18 C 6.619408 4.331684 4.226573 3.661959 4.345279 19 C 10.280595 8.883288 8.850662 8.888979 9.228016 20 C 7.320907 5.299319 5.225561 4.916103 5.463685 21 C 8.295178 6.323281 6.462110 6.129652 6.763748 22 C 9.166432 7.399299 7.522803 7.323881 7.871964 23 C 9.169168 7.597753 7.555084 7.514610 7.902884 24 C 8.297752 6.772574 6.532897 6.569572 6.831093 25 C 7.331492 5.582445 5.284262 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557435 3.558752 2.529378 3.631773 3.688137 28 C 4.185378 4.691567 3.804257 4.784198 4.697696 29 C 4.494173 5.048796 4.347016 5.135730 5.138187 30 C 4.200635 4.366722 3.844402 4.425720 4.666269 31 C 3.551992 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157543 6.595791 7.552554 33 H 1.080664 2.847614 3.526468 4.801396 5.821326 34 H 4.364525 2.663457 1.921355 2.472201 3.049017 35 H 4.863106 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685925 5.840132 4.953269 5.697664 37 H 8.534680 6.468522 6.753659 6.299216 7.052493 38 H 9.997856 8.253961 8.482720 8.257846 8.857757 39 H 8.554449 7.242214 6.880401 7.045088 7.164562 40 H 6.798010 5.117188 4.578749 4.582199 4.735994 41 H 3.863597 3.802570 2.722949 3.875166 3.838187 42 H 5.318180 6.093942 5.431337 6.189491 6.109524 43 H 4.864056 5.049452 4.694523 5.099558 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705110 27 C 4.868782 7.214311 6.515926 10.419083 7.308474 28 C 6.129101 8.515566 7.875227 11.751142 8.693059 29 C 6.577132 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201889 7.933824 12.641658 9.044854 31 C 4.514005 6.830158 6.574579 11.406433 7.713091 32 H 6.758576 7.926639 7.031033 8.800513 7.105371 33 H 5.676882 7.564079 7.156317 11.192975 8.008638 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110274 6.236282 9.646875 6.839744 42 H 7.644925 10.048575 9.603941 13.824429 10.567569 43 H 6.510081 8.765701 8.639047 13.542102 9.826072 44 H 3.359326 5.080104 4.953209 9.799768 6.063425 45 H 2.559076 3.872506 3.486171 8.044686 4.415594 46 H 2.756284 4.797773 4.168815 8.517941 5.050221 47 H 2.702939 4.532679 4.420992 9.432989 5.596839 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949208 7.849428 6.649565 27 C 8.626984 9.520591 9.268618 8.057425 6.989168 28 C 10.013281 10.904895 10.627495 9.395516 8.354355 29 C 10.780201 11.772950 11.622260 10.444064 9.319510 30 C 10.267456 11.363566 11.376868 10.291347 9.073673 31 C 8.911889 10.034648 10.110765 9.076605 7.823992 32 H 7.864999 8.296998 8.020551 7.270429 6.782723 33 H 9.012674 9.970499 10.030239 9.139681 8.091023 34 H 5.029855 5.920566 5.767982 4.661208 3.470834 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174305 8.951581 8.567894 7.305641 6.341109 42 H 11.858768 12.839057 12.658863 11.460856 10.359857 43 H 11.003298 12.152288 12.248397 11.207928 9.956685 44 H 7.008991 8.164321 8.484996 7.726776 6.498040 45 H 5.334341 6.431882 6.740048 6.042486 4.861835 46 H 6.414723 7.393656 7.255674 6.089224 4.861901 47 H 6.811123 7.960443 8.092354 7.110081 5.798262 48 H 7.818085 8.910452 8.888917 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507420 5.412372 6.187766 6.973106 7.047612 33 H 3.029318 3.508554 3.876014 3.858799 3.417016 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761857 4.048072 5.009116 5.062309 4.101969 36 H 7.271816 8.289979 9.586968 10.019022 9.199554 37 H 8.272361 9.073402 10.446784 11.099624 10.461920 38 H 9.975276 10.539631 11.924923 12.764258 12.310578 39 H 8.075303 8.096904 9.379068 10.520098 10.510210 40 H 5.840331 6.067444 7.410476 8.422186 8.265174 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960294 4.030882 45 H 3.453172 4.465107 5.683951 6.108610 5.413791 46 H 3.330039 3.685503 4.786103 5.491260 5.257750 47 H 4.009215 4.748966 5.679628 6.002486 5.433571 48 H 2.665095 3.207625 3.966955 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363910 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985361 4.936095 0.000000 35 H 2.822181 7.099967 4.713902 3.478382 0.000000 36 H 7.829333 8.731717 8.488277 5.171523 5.219350 37 H 9.082465 8.325377 9.186803 5.558735 6.815428 38 H 10.966870 9.045881 10.806715 6.942825 8.936762 39 H 9.374326 7.323556 9.420943 4.961554 8.060677 40 H 7.073800 6.435466 7.515649 2.703086 5.604245 41 H 3.371247 5.057690 4.093757 3.176214 4.531421 42 H 3.392062 7.730230 4.620851 6.934219 6.071497 43 H 2.137771 7.852072 3.940467 6.552809 4.572808 44 H 2.797310 5.163314 2.684333 3.641833 2.564976 45 H 4.096399 4.613537 3.793061 2.552805 3.055608 46 H 4.260119 7.310129 6.158563 2.615637 3.063795 47 H 4.433353 8.529830 6.745895 3.862467 2.517341 48 H 3.079645 7.765015 5.621518 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732032 9.991636 7.243304 5.377519 42 H 11.087155 12.184147 13.834846 11.494659 9.442909 43 H 9.714902 11.114559 13.068595 11.478566 9.188268 44 H 5.966017 7.011584 8.965282 8.253401 6.074685 45 H 4.771267 5.428267 7.243935 6.627376 4.575192 46 H 5.814010 6.860876 8.424754 6.308680 3.967765 47 H 5.432703 7.011863 8.900494 7.515368 5.117014 48 H 6.732084 8.111646 9.907444 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956906 4.509784 0.000000 45 H 4.539669 7.164236 6.067646 1.773169 0.000000 46 H 3.523851 6.455178 6.092781 4.758805 4.400523 47 H 4.916988 6.925736 6.014433 4.911435 4.844902 48 H 3.563082 5.188444 4.586214 4.420222 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677191689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133128581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000007 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 928. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000239 -0.000003005 -0.000001900 2 9 -0.000000457 -0.000001618 -0.000000830 3 9 0.000002089 0.000002628 0.000001310 4 8 0.000000663 0.000000652 0.000000565 5 7 -0.000001996 0.000000651 0.000000919 6 7 -0.000002366 0.000001501 0.000001266 7 7 -0.000002798 0.000002285 0.000001971 8 7 0.000000459 -0.000000907 -0.000000660 9 7 0.000000151 0.000001960 0.000001245 10 6 -0.000002697 0.000002238 0.000001904 11 6 -0.000002347 0.000001014 0.000001047 12 6 -0.000001423 -0.000000283 0.000000026 13 6 0.000000069 -0.000000198 -0.000000136 14 6 0.000000787 -0.000001226 -0.000000991 15 6 0.000002293 -0.000001199 -0.000001201 16 6 0.000000418 -0.000001579 -0.000001044 17 6 -0.000000326 -0.000002588 -0.000001519 18 6 0.000000018 -0.000001351 -0.000000936 19 6 0.000000067 0.000001403 0.000000869 20 6 0.000000015 -0.000000679 -0.000000489 21 6 -0.000000684 -0.000001096 -0.000000470 22 6 -0.000000768 -0.000000339 -0.000000103 23 6 0.000000154 0.000000670 0.000000391 24 6 0.000000809 0.000001092 0.000000540 25 6 0.000000780 0.000000425 0.000000118 26 6 0.000000430 0.000000205 -0.000000031 27 6 0.000001137 0.000001273 0.000000612 28 6 0.000001552 0.000001578 0.000000674 29 6 0.000001101 0.000000869 0.000000353 30 6 0.000000414 -0.000000208 -0.000000204 31 6 0.000000202 -0.000000575 -0.000000349 32 1 -0.000002999 0.000003055 0.000002499 33 1 -0.000002297 0.000000696 0.000000833 34 1 0.000000541 0.000000506 0.000000128 35 1 0.000000357 -0.000001959 -0.000001340 36 1 -0.000000735 -0.000003137 -0.000001891 37 1 -0.000001292 -0.000001901 -0.000000965 38 1 -0.000001240 -0.000000688 -0.000000213 39 1 0.000001382 0.000001937 0.000000969 40 1 0.000001340 0.000000700 0.000000223 41 1 0.000001452 0.000001855 0.000000893 42 1 0.000001372 0.000001149 0.000000467 43 1 0.000000165 -0.000000811 -0.000000548 44 1 -0.000001864 -0.000001011 -0.000000325 45 1 -0.000001720 -0.000000684 -0.000000137 46 1 0.000002705 -0.000000427 -0.000000758 47 1 0.000002732 -0.000001911 -0.000001710 48 1 0.000002594 -0.000000961 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000044 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= 1.82D-12 DEPred=-5.99D-12 R=-3.04D-01 Trust test=-3.04D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.56107368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.279560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706259 2 9 0 -2.014386 10.796721 2.824222 3 9 0 2.463626 9.476468 0.054184 4 8 0 1.049205 8.394199 4.507265 5 7 0 1.083069 11.159938 5.095575 6 7 0 2.108601 10.875451 5.924759 7 7 0 2.701072 12.489789 4.454109 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051119 11.699771 5.501939 11 6 0 1.454288 12.114815 4.224518 12 6 0 -0.144478 10.404088 5.144575 13 6 0 -0.084110 9.167655 4.204790 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874210 5.800049 17 6 0 -2.201420 7.296697 8.061920 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089856 6.417344 10.052411 22 6 0 0.857275 5.852916 10.892011 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251889 5.351137 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062799 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033316 28 6 0 1.350477 9.800570 0.738703 29 6 0 0.394059 10.599760 0.128397 30 6 0 -0.749457 10.926332 0.851614 31 6 0 -0.894098 10.448237 2.145016 32 1 0 4.024324 11.735873 5.972651 33 1 0 0.793137 12.501553 3.462187 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125366 36 1 0 -2.739551 7.104379 8.979587 37 1 0 -0.985692 6.851891 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163875 4.934775 8.549110 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972564 8.706199 2.480954 42 1 0 0.543252 10.955754 -0.885254 43 1 0 -1.529953 11.547879 0.425556 44 1 0 -0.974892 11.057113 4.874052 45 1 0 -0.276505 10.078920 6.177710 46 1 0 -0.498335 6.482903 3.651042 47 1 0 -2.273697 6.494705 3.601347 48 1 0 -1.346464 7.412724 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414209 3.858134 5.491415 2.827821 0.000000 6 N 5.917868 5.159317 6.045399 3.047658 1.349146 7 N 7.604109 5.268638 5.338148 4.416486 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351484 9 N 9.344855 12.619545 13.023645 8.918791 10.073969 10 C 7.198370 5.800431 5.913228 3.990468 2.080810 11 C 6.559026 3.966093 5.036996 3.753268 1.344743 12 C 4.052474 3.005786 5.794374 2.422953 1.442423 13 C 4.016680 2.878505 4.879944 1.405037 2.474874 14 C 2.853982 2.985705 5.900306 2.441653 3.831605 15 C 3.744802 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200161 7.172787 2.922469 4.250479 17 C 1.714943 6.302272 9.520393 4.940308 5.874666 18 C 2.541743 6.310378 8.754562 4.026056 5.293260 19 C 8.184123 11.505259 12.134600 7.885956 9.077218 20 C 3.979970 7.583784 9.424361 4.683585 5.987949 21 C 4.700469 8.667726 10.763041 5.996170 6.959754 22 C 6.075080 9.888218 11.539886 6.874585 7.862196 23 C 6.759611 10.151808 11.112337 6.676527 7.915695 24 C 6.290315 9.249864 9.821357 5.529438 7.076568 25 C 4.973016 7.936097 8.907133 4.400259 6.065393 26 C 5.254804 2.375982 3.627868 2.357662 2.958244 27 C 6.423555 3.626439 2.351181 2.647257 3.572707 28 C 7.602490 4.082157 1.346369 4.033697 4.571840 29 C 7.848438 3.620342 2.355929 4.946535 5.045929 30 C 6.926560 2.346919 3.614125 4.796944 4.628599 31 C 5.593914 1.355657 4.073110 3.684525 3.622363 32 H 7.993131 6.874636 6.524488 4.708022 3.122810 33 H 6.729300 3.345988 4.853469 4.245953 2.133529 34 H 4.077171 4.769228 5.746975 0.978843 3.236513 35 H 2.858949 2.265102 6.244394 3.361204 4.105493 36 H 2.451056 7.214415 10.600127 6.001664 6.793051 37 H 4.426902 8.677659 11.295150 6.499878 7.202844 38 H 6.776670 10.749582 12.580448 7.893372 8.701770 39 H 7.115666 9.692840 9.658214 5.725029 7.416827 40 H 4.911202 7.321491 7.915038 3.567318 5.592914 41 H 6.561677 4.514852 2.593004 2.248527 3.694358 42 H 8.887258 4.508549 2.599744 5.991395 6.008611 43 H 7.368473 2.559788 4.514127 5.766985 5.365395 44 H 4.108789 2.313040 6.128048 3.364909 2.072402 45 H 3.472707 3.844652 6.735639 2.717752 2.046474 46 H 4.221845 4.646619 5.538234 2.604045 5.144140 47 H 3.518544 4.379328 6.626877 3.933249 5.938434 48 H 4.646058 3.475219 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389507 0.000000 9 N 9.081468 11.159221 7.616898 0.000000 10 C 1.321597 1.358164 5.708833 9.847129 0.000000 11 C 2.203400 1.322040 5.621465 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268462 4.342346 2.936242 9.932592 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833289 3.156346 10.327316 6.707202 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995933 8.001183 2.305011 7.760186 7.316401 18 C 5.206641 7.320436 1.376170 6.856125 6.510830 19 C 8.151979 10.289242 6.471223 1.163349 9.004545 20 C 5.574084 7.803850 2.454857 5.389471 6.796510 21 C 6.461071 8.718076 3.724409 4.831536 7.646996 22 C 7.173929 9.428374 4.867730 3.509040 8.249335 23 C 7.105569 9.309148 5.075066 2.592284 8.079746 24 C 6.307085 8.456170 4.238823 3.509310 7.275581 25 C 5.490961 7.664801 2.858261 4.832212 6.593724 26 C 3.957329 4.230384 4.394374 11.253222 4.541366 27 C 4.286111 4.257664 5.157090 11.402461 4.592505 28 C 5.350262 4.781239 6.512012 12.711430 5.402552 29 C 6.050907 5.254171 7.185997 13.809729 6.094666 30 C 5.823048 5.227669 6.663082 13.695347 6.055420 31 C 4.846151 4.735514 5.331356 12.482889 5.329166 32 H 2.100622 2.150663 6.334483 9.547293 1.081666 33 H 3.230931 2.150410 6.103757 12.181675 3.146732 34 H 3.242905 4.991472 1.871942 8.084206 4.357452 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859850 8.892861 3.349004 7.722093 8.169671 37 H 6.823204 9.041311 4.066001 5.637483 8.038967 38 H 7.994277 10.234697 5.828123 3.490079 9.040856 39 H 6.579700 8.605897 4.881071 3.490957 7.420454 40 H 5.109493 7.161674 2.511446 5.648274 6.179736 41 H 4.072340 4.328928 4.902364 10.586844 4.387608 42 H 6.988064 5.959719 8.262316 14.807609 6.902115 43 H 6.628158 5.917602 7.425746 14.614082 6.839515 44 H 3.262655 3.967572 4.052662 10.891572 4.125047 45 H 2.527286 4.201077 2.745477 9.134495 3.762566 46 H 5.591099 6.853014 2.959150 9.580234 6.575725 47 H 6.617682 7.836872 3.472865 10.541555 7.684961 48 H 6.028994 6.810043 4.157532 11.270977 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691845 18 C 6.619399 4.331685 4.226574 3.661960 4.345279 19 C 10.280566 8.883286 8.850661 8.888980 9.228020 20 C 7.320891 5.299319 5.225561 4.916104 5.463687 21 C 8.295173 6.323288 6.462114 6.129654 6.763748 22 C 9.166420 7.399304 7.522807 7.323883 7.871965 23 C 9.169142 7.597751 7.555083 7.514611 7.902888 24 C 8.297715 6.772565 6.532893 6.569572 6.831099 25 C 7.331458 5.582436 5.284257 5.209782 5.523500 26 C 3.187095 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494184 5.048797 4.347016 5.135727 5.138183 30 C 4.200650 4.366721 3.844401 4.425718 4.666267 31 C 3.552004 3.092124 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801396 5.821319 34 H 4.364506 2.663455 1.921355 2.472200 3.049019 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697661 37 H 8.534687 6.468535 6.753667 6.299219 7.052492 38 H 9.997851 8.253970 8.482725 8.257848 8.857757 39 H 8.554401 7.242200 6.880393 7.045087 7.164569 40 H 6.797967 5.117172 4.578739 4.582198 4.736002 41 H 3.863585 3.802575 2.722950 3.875165 3.838182 42 H 5.318193 6.093943 5.431337 6.189488 6.109520 43 H 4.864075 5.049449 4.694522 5.099555 5.379664 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214312 6.515927 10.419087 7.308476 28 C 6.129099 8.515566 7.875228 11.751146 8.693061 29 C 6.577130 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201888 7.933823 12.641658 9.044854 31 C 4.514003 6.830158 6.574578 11.406431 7.713090 32 H 6.758562 7.926614 7.031003 8.800456 7.105331 33 H 5.676883 7.564089 7.156315 11.192951 8.008629 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110276 6.236285 9.646880 6.839748 42 H 7.644923 10.048574 9.603941 13.824432 10.567570 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359334 5.080118 4.953218 9.799769 6.063431 45 H 2.559071 3.872507 3.486171 8.044687 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596841 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849424 6.649561 27 C 8.626991 9.520597 9.268621 8.057424 6.989166 28 C 10.013288 10.904901 10.627499 9.395516 8.354353 29 C 10.780206 11.772955 11.622262 10.444062 9.319507 30 C 10.267459 11.363569 11.376868 10.291343 9.073668 31 C 8.911891 10.034650 10.110764 9.076600 7.823987 32 H 7.864965 8.296956 8.020497 7.270369 6.782669 33 H 9.012676 9.970495 10.030219 9.139649 8.090995 34 H 5.029858 5.920569 5.767982 4.661203 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174313 8.951590 8.567899 7.305641 6.341107 42 H 11.858773 12.839062 12.658865 11.460855 10.359855 43 H 11.003300 12.152289 12.248396 11.207924 9.956680 44 H 7.009004 8.164332 8.484999 7.726773 6.498037 45 H 5.334350 6.431889 6.740050 6.042481 4.861828 46 H 6.414724 7.393658 7.255679 6.089232 4.861907 47 H 6.811121 7.960443 8.092359 7.110090 5.798270 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412410 6.187816 6.973154 7.047649 33 H 3.029305 3.508528 3.875991 3.858788 3.417018 34 H 3.192591 3.612347 4.998958 5.878807 5.632100 35 H 2.761855 4.048070 5.009112 5.062305 4.101966 36 H 7.271817 8.289980 9.586968 10.019021 9.199552 37 H 8.272369 9.073412 10.446794 11.099632 10.461926 38 H 9.975282 10.539640 11.924932 12.764265 12.310583 39 H 8.075296 8.096899 9.379064 10.520093 10.510204 40 H 5.840323 6.067437 7.410470 8.422180 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960287 4.030873 45 H 3.453172 4.465112 5.683955 6.108610 5.413787 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363936 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985348 4.936073 0.000000 35 H 2.822179 7.099968 4.713912 3.478381 0.000000 36 H 7.829333 8.731690 8.488291 5.171524 5.219350 37 H 9.082471 8.325353 9.186818 5.558742 6.815431 38 H 10.966874 9.045844 10.806718 6.942830 8.936764 39 H 9.374319 7.323487 9.420899 4.961547 8.060676 40 H 7.073792 6.435408 7.515609 2.703075 5.604244 41 H 3.371247 5.057726 4.093725 3.176218 4.531418 42 H 3.392061 7.730285 4.620842 6.934221 6.071493 43 H 2.137771 7.852108 3.940479 6.552809 4.572804 44 H 2.797302 5.163312 2.684343 3.641834 2.564980 45 H 4.096393 4.613531 3.793066 2.552806 3.055599 46 H 4.260119 7.310131 6.158549 2.615641 3.063795 47 H 4.433352 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765028 5.621511 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732043 9.991647 7.243299 5.377512 42 H 11.087154 12.184155 13.834854 11.494655 9.442903 43 H 9.714900 11.114564 13.068598 11.478559 9.188261 44 H 5.966033 7.011604 8.965296 8.253391 6.074675 45 H 4.771269 5.428281 7.243946 6.627367 4.575179 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011857 8.900491 7.515380 5.117027 48 H 6.732081 8.111646 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956898 4.509775 0.000000 45 H 4.539678 7.164237 6.067640 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844896 48 H 3.563076 5.188438 4.586214 4.420224 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678149538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134086632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000008 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2031 59. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000207 -0.000003017 -0.000001857 2 9 -0.000000555 -0.000001557 -0.000001031 3 9 0.000002143 0.000002635 0.000001283 4 8 0.000000598 0.000000860 0.000000160 5 7 -0.000002090 0.000000717 0.000000700 6 7 -0.000002136 0.000001372 0.000001389 7 7 -0.000002824 0.000002024 0.000001808 8 7 0.000000409 -0.000000871 -0.000000619 9 7 0.000000074 0.000001991 0.000001193 10 6 -0.000002734 0.000002376 0.000001973 11 6 -0.000002418 0.000001272 0.000001267 12 6 -0.000001418 -0.000000429 0.000000026 13 6 0.000000163 -0.000000126 -0.000000114 14 6 0.000000741 -0.000001353 -0.000000939 15 6 0.000002291 -0.000001097 -0.000001087 16 6 0.000000324 -0.000001692 -0.000001156 17 6 -0.000000378 -0.000002518 -0.000001603 18 6 0.000000020 -0.000001435 -0.000000821 19 6 0.000000311 0.000001289 0.000001022 20 6 0.000000033 -0.000000670 -0.000000400 21 6 -0.000000718 -0.000001022 -0.000000666 22 6 -0.000000690 -0.000000373 -0.000000112 23 6 -0.000000036 0.000000745 0.000000421 24 6 0.000000791 0.000001097 0.000000444 25 6 0.000000716 0.000000413 0.000000117 26 6 0.000000603 0.000000138 0.000000077 27 6 0.000001207 0.000001242 0.000000582 28 6 0.000001375 0.000001595 0.000000811 29 6 0.000001148 0.000000856 0.000000347 30 6 0.000000487 -0.000000225 -0.000000226 31 6 0.000000103 -0.000000485 -0.000000403 32 1 -0.000003008 0.000003044 0.000002471 33 1 -0.000002296 0.000000700 0.000000877 34 1 0.000000556 0.000000407 0.000000241 35 1 0.000000353 -0.000002008 -0.000001311 36 1 -0.000000665 -0.000003148 -0.000001873 37 1 -0.000001289 -0.000001880 -0.000000971 38 1 -0.000001215 -0.000000687 -0.000000193 39 1 0.000001389 0.000001907 0.000000996 40 1 0.000001322 0.000000703 0.000000212 41 1 0.000001461 0.000001833 0.000000937 42 1 0.000001361 0.000001144 0.000000502 43 1 0.000000146 -0.000000815 -0.000000544 44 1 -0.000001797 -0.000001037 -0.000000304 45 1 -0.000001690 -0.000000577 -0.000000050 46 1 0.000002717 -0.000000434 -0.000000764 47 1 0.000002723 -0.000001946 -0.000001729 48 1 0.000002599 -0.000000957 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001346 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 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 3.14D-11 DEPred=-6.28D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.46000087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 -0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 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-0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55459 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 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3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-7.774244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984253 6.706264 2 9 0 -2.014386 10.796715 2.824216 3 9 0 2.463644 9.476477 0.054200 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083063 11.159946 5.095569 6 7 0 2.108612 10.875456 5.924731 7 7 0 2.701045 12.489815 4.454088 8 7 0 -0.529425 7.361498 6.476581 9 7 0 3.814999 4.264345 11.912642 10 6 0 3.051116 11.699787 5.501903 11 6 0 1.454258 12.114836 4.224516 12 6 0 -0.144478 10.404086 5.144579 13 6 0 -0.084109 9.167653 4.204793 14 6 0 -1.387658 8.321988 4.372565 15 6 0 -1.376608 7.099724 3.447347 16 6 0 -1.519676 7.874208 5.800051 17 6 0 -2.201418 7.296703 8.061925 18 6 0 -0.888164 7.035728 7.764612 19 6 0 3.016108 4.736556 11.211094 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089850 6.417355 10.052414 22 6 0 0.857280 5.852923 10.892013 23 6 0 2.034549 5.316105 10.349397 24 6 0 2.251877 5.351112 8.964619 25 6 0 1.295170 5.914852 8.134208 26 6 0 0.062803 9.644539 2.768816 27 6 0 1.203592 9.323565 2.033326 28 6 0 1.350490 9.800575 0.738714 29 6 0 0.394073 10.599762 0.128403 30 6 0 -0.749447 10.926330 0.851615 31 6 0 -0.894094 10.448234 2.145016 32 1 0 4.024330 11.735892 5.972597 33 1 0 0.793091 12.501578 3.462202 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242516 8.956699 4.125367 36 1 0 -2.739548 7.104388 8.979594 37 1 0 -0.985678 6.851916 10.484636 38 1 0 0.697499 5.832495 11.965098 39 1 0 3.163856 4.934736 8.549107 40 1 0 1.454589 5.937103 7.061524 41 1 0 1.972573 8.706204 2.480967 42 1 0 0.543270 10.955758 -0.885246 43 1 0 -1.529944 11.547875 0.425553 44 1 0 -0.974898 11.057104 4.874062 45 1 0 -0.276494 10.078917 6.177715 46 1 0 -0.498332 6.482901 3.651046 47 1 0 -2.273693 6.494701 3.601348 48 1 0 -1.346459 7.412721 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893130 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796017 0.000000 5 N 5.414207 3.858130 5.491399 2.827828 0.000000 6 N 5.917880 5.159312 6.045356 3.047654 1.349146 7 N 7.604107 5.268620 5.338125 4.416502 2.190414 8 N 2.553794 5.229302 7.394496 2.727038 4.351496 9 N 9.344855 12.619551 13.023637 8.918792 10.073990 10 C 7.198378 5.800419 5.913180 3.990473 2.080810 11 C 6.559016 3.966078 5.036997 3.753289 1.344743 12 C 4.052468 3.005794 5.794369 2.422953 1.442423 13 C 4.016678 2.878508 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900309 2.441652 3.831606 15 C 3.744807 3.802998 5.648888 2.946806 5.025138 16 C 1.735294 4.200164 7.172789 2.922469 4.250484 17 C 1.714943 6.302274 9.520393 4.940307 5.874669 18 C 2.541743 6.310381 8.754560 4.026056 5.293269 19 C 8.184123 11.505264 12.134593 7.885957 9.077238 20 C 3.979970 7.583788 9.424357 4.683586 5.987962 21 C 4.700469 8.667727 10.763031 5.996165 6.959757 22 C 6.075080 9.888220 11.539876 6.874582 7.862203 23 C 6.759610 10.151813 11.112331 6.676527 7.915713 24 C 6.290314 9.249872 9.821356 5.529444 7.076597 25 C 4.973015 7.936105 8.907134 4.400266 6.065421 26 C 5.254804 2.375983 3.627868 2.357660 2.958236 27 C 6.423556 3.626439 2.351181 2.647253 3.572695 28 C 7.602492 4.082157 1.346370 4.033692 4.571826 29 C 7.848440 3.620342 2.355929 4.946532 5.045914 30 C 6.926562 2.346919 3.614125 4.796942 4.628587 31 C 5.593915 1.355657 4.073110 3.684524 3.622354 32 H 7.993145 6.874623 6.524424 4.708023 3.122810 33 H 6.729280 3.345970 4.853500 4.245980 2.133529 34 H 4.077172 4.769232 5.746971 0.978843 3.236525 35 H 2.858949 2.265104 6.244399 3.361204 4.105492 36 H 2.451056 7.214417 10.600126 6.001663 6.793052 37 H 4.426903 8.677656 11.295137 6.499870 7.202837 38 H 6.776671 10.749582 12.580435 7.893366 8.701771 39 H 7.115665 9.692851 9.658217 5.725039 7.416864 40 H 4.911200 7.321502 7.915045 3.567333 5.592951 41 H 6.561677 4.514853 2.593004 2.248522 3.694349 42 H 8.887261 4.508548 2.599744 5.991392 6.008595 43 H 7.368476 2.559787 4.514127 5.766983 5.365383 44 H 4.108772 2.313051 6.128053 3.364909 2.072401 45 H 3.472709 3.844666 6.735631 2.717749 2.046475 46 H 4.221850 4.646618 5.538239 2.604043 5.144143 47 H 3.518552 4.379327 6.626885 3.933247 5.938436 48 H 4.646062 3.475216 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428508 6.389526 0.000000 9 N 9.081499 11.159268 7.616898 0.000000 10 C 1.321597 1.358164 5.708855 9.847177 0.000000 11 C 2.203400 1.322040 5.621478 11.238798 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466749 13 C 3.268456 4.342348 2.936243 9.932593 4.233655 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327312 6.707199 16 C 4.710362 6.397650 1.304286 8.879957 5.967921 17 C 5.995952 8.001190 2.305011 7.760186 7.316419 18 C 5.206663 7.320454 1.376170 6.856125 6.510855 19 C 8.152010 10.289286 6.471223 1.163349 9.004592 20 C 5.574110 7.803877 2.454857 5.389471 6.796543 21 C 6.461089 8.718091 3.724408 4.831536 7.647020 22 C 7.173950 9.428397 4.867729 3.509041 8.249365 23 C 7.105599 9.309189 5.075066 2.592284 8.079790 24 C 6.307124 8.456223 4.238823 3.509310 7.275634 25 C 5.490999 7.664849 2.858261 4.832212 6.593774 26 C 3.957308 4.230372 4.394375 11.253222 4.541346 27 C 4.286078 4.257651 5.157090 11.402458 4.592473 28 C 5.350224 4.781214 6.512012 12.711425 5.402509 29 C 6.050873 5.254138 7.185998 13.809726 6.094623 30 C 5.823023 5.227637 6.663084 13.695347 6.055386 31 C 4.846134 4.735492 5.331358 12.482891 5.329143 32 H 2.100622 2.150663 6.334509 9.547354 1.081666 33 H 3.230931 2.150410 6.103766 12.181702 3.146732 34 H 3.242913 4.991493 1.871944 8.084206 4.357468 35 H 5.084452 6.085208 3.317764 10.924895 6.118981 36 H 6.859869 8.892866 3.349003 7.722092 8.169689 37 H 6.823213 9.041313 4.065998 5.637484 8.038979 38 H 7.994293 10.234713 5.828122 3.490079 9.040880 39 H 6.579745 8.605962 4.881072 3.490957 7.420518 40 H 5.109538 7.161732 2.511448 5.648274 6.179793 41 H 4.072306 4.328924 4.902362 10.586838 4.387579 42 H 6.988028 5.959682 8.262317 14.807605 6.902068 43 H 6.628136 5.917567 7.425748 14.614083 6.839482 44 H 3.262658 3.967568 4.052656 10.891570 4.125047 45 H 2.527293 4.201078 2.745481 9.134492 3.762570 46 H 5.591095 6.853021 2.959147 9.580229 6.575725 47 H 6.617683 7.836873 3.472863 10.541550 7.684961 48 H 6.028984 6.810038 4.157530 11.270972 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732625 4.781309 3.914690 4.691848 18 C 6.619408 4.331683 4.226573 3.661959 4.345279 19 C 10.280596 8.883288 8.850662 8.888980 9.228016 20 C 7.320907 5.299318 5.225561 4.916103 5.463685 21 C 8.295177 6.323279 6.462109 6.129652 6.763748 22 C 9.166431 7.399297 7.522802 7.323881 7.871964 23 C 9.169168 7.597752 7.555084 7.514610 7.902884 24 C 8.297754 6.772574 6.532897 6.569572 6.831093 25 C 7.331494 5.582445 5.284262 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534756 3.001399 27 C 3.557435 3.558752 2.529378 3.631773 3.688137 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494172 5.048796 4.347016 5.135731 5.138187 30 C 4.200634 4.366723 3.844402 4.425720 4.666269 31 C 3.551991 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526469 4.801396 5.821327 34 H 4.364527 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745084 2.170146 1.093045 2.158209 36 H 8.081050 5.685924 5.840132 4.953269 5.697665 37 H 8.534677 6.468519 6.753657 6.299215 7.052494 38 H 9.997854 8.253959 8.482718 8.257845 8.857757 39 H 8.554452 7.242215 6.880402 7.045088 7.164562 40 H 6.798014 5.117189 4.578750 4.582199 4.735994 41 H 3.863597 3.802569 2.722949 3.875166 3.838187 42 H 5.318179 6.093942 5.431337 6.189491 6.109525 43 H 4.864054 5.049452 4.694523 5.099558 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225842 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451200 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705110 27 C 4.868782 7.214310 6.515926 10.419083 7.308474 28 C 6.129101 8.515565 7.875227 11.751141 8.693058 29 C 6.577132 8.977057 8.523976 12.809305 9.494952 30 C 5.864787 8.201889 7.933824 12.641658 9.044854 31 C 4.514005 6.830158 6.574580 11.406433 7.713091 32 H 6.758577 7.926640 7.031035 8.800515 7.105373 33 H 5.676882 7.564078 7.156317 11.192975 8.008638 34 H 2.412663 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889206 7.110273 6.236282 9.646874 6.839744 42 H 7.644926 10.048575 9.603941 13.824429 10.567569 43 H 6.510081 8.765701 8.639047 13.542102 9.826072 44 H 3.359325 5.080102 4.953208 9.799767 6.063424 45 H 2.559077 3.872505 3.486170 8.044685 4.415593 46 H 2.756284 4.797774 4.168815 8.517942 5.050221 47 H 2.702939 4.532679 4.420992 9.432990 5.596839 48 H 3.435156 5.726847 5.396893 10.189278 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849428 6.649566 27 C 8.626983 9.520590 9.268617 8.057425 6.989169 28 C 10.013280 10.904893 10.627495 9.395516 8.354355 29 C 10.780200 11.772950 11.622259 10.444064 9.319511 30 C 10.267455 11.363566 11.376868 10.291347 9.073673 31 C 8.911888 10.034648 10.110765 9.076605 7.823992 32 H 7.865000 8.296998 8.020553 7.270432 6.782726 33 H 9.012672 9.970498 10.030239 9.139683 8.091025 34 H 5.029854 5.920565 5.767982 4.661208 3.470835 35 H 6.797951 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567894 7.305641 6.341109 42 H 11.858767 12.839056 12.658863 11.460856 10.359857 43 H 11.003298 12.152287 12.248397 11.207929 9.956685 44 H 7.008988 8.164319 8.484995 7.726776 6.498040 45 H 5.334339 6.431879 6.740047 6.042486 4.861835 46 H 6.414723 7.393657 7.255674 6.089224 4.861900 47 H 6.811124 7.960444 8.092355 7.110081 5.798261 48 H 7.818085 8.910452 8.888917 7.764447 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507418 5.412369 6.187762 6.973102 7.047609 33 H 3.029319 3.508556 3.876016 3.858800 3.417016 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048073 5.009116 5.062310 4.101970 36 H 7.271815 8.289978 9.586967 10.019022 9.199554 37 H 8.272359 9.073400 10.446783 11.099622 10.461919 38 H 9.975275 10.539629 11.924921 12.764256 12.310577 39 H 8.075304 8.096904 9.379069 10.520099 10.510211 40 H 5.840333 6.067446 7.410477 8.422188 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977532 4.907892 4.960295 4.030883 45 H 3.453172 4.465107 5.683950 6.108610 5.413792 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748966 5.679629 6.002487 5.433571 48 H 2.665095 3.207626 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363908 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985362 4.936096 0.000000 35 H 2.822182 7.099967 4.713902 3.478382 0.000000 36 H 7.829333 8.731718 8.488275 5.171523 5.219350 37 H 9.082464 8.325376 9.186799 5.558734 6.815427 38 H 10.966869 9.045881 10.806713 6.942825 8.936762 39 H 9.374327 7.323560 9.420947 4.961555 8.060678 40 H 7.073801 6.435470 7.515652 2.703088 5.604245 41 H 3.371247 5.057686 4.093759 3.176213 4.531421 42 H 3.392062 7.730226 4.620852 6.934218 6.071498 43 H 2.137771 7.852069 3.940467 6.552809 4.572808 44 H 2.797311 5.163314 2.684333 3.641833 2.564976 45 H 4.096399 4.613537 3.793061 2.552805 3.055609 46 H 4.260120 7.310128 6.158564 2.615637 3.063795 47 H 4.433353 8.529830 6.745896 3.862466 2.517341 48 H 3.079646 7.765014 5.621519 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185478 8.732030 9.991634 7.243304 5.377520 42 H 11.087155 12.184146 13.834845 11.494660 9.442910 43 H 9.714902 11.114558 13.068594 11.478567 9.188270 44 H 5.966016 7.011580 8.965279 8.253401 6.074686 45 H 4.771266 5.428263 7.243932 6.627376 4.575193 46 H 5.814011 6.860877 8.424755 6.308680 3.967764 47 H 5.432704 7.011864 8.900495 7.515368 5.117013 48 H 6.732085 8.111646 9.907444 8.018067 5.634623 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956907 4.509785 0.000000 45 H 4.539669 7.164237 6.067647 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758804 4.400523 47 H 4.916988 6.925737 6.014433 4.911435 4.844903 48 H 3.563082 5.188444 4.586214 4.420223 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677295463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133232333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2258 228. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000233 -0.000003009 -0.000001904 2 9 -0.000000437 -0.000001631 -0.000000801 3 9 0.000002089 0.000002627 0.000001308 4 8 0.000000667 0.000000621 0.000000613 5 7 -0.000001986 0.000000695 0.000000939 6 7 -0.000002366 0.000001481 0.000001239 7 7 -0.000002823 0.000002319 0.000001982 8 7 0.000000462 -0.000000908 -0.000000672 9 7 0.000000161 0.000001953 0.000001252 10 6 -0.000002692 0.000002222 0.000001924 11 6 -0.000002342 0.000000968 0.000001004 12 6 -0.000001432 -0.000000275 0.000000026 13 6 0.000000080 -0.000000206 -0.000000149 14 6 0.000000787 -0.000001223 -0.000000994 15 6 0.000002297 -0.000001201 -0.000001209 16 6 0.000000425 -0.000001554 -0.000001042 17 6 -0.000000334 -0.000002586 -0.000001507 18 6 0.000000016 -0.000001344 -0.000000948 19 6 -0.000000021 0.000001456 0.000000796 20 6 0.000000020 -0.000000686 -0.000000486 21 6 -0.000000663 -0.000001104 -0.000000457 22 6 -0.000000713 -0.000000368 -0.000000117 23 6 0.000000160 0.000000667 0.000000388 24 6 0.000000812 0.000001087 0.000000607 25 6 0.000000791 0.000000416 0.000000138 26 6 0.000000399 0.000000225 -0.000000047 27 6 0.000001136 0.000001281 0.000000606 28 6 0.000001560 0.000001574 0.000000674 29 6 0.000001098 0.000000872 0.000000349 30 6 0.000000412 -0.000000206 -0.000000206 31 6 0.000000208 -0.000000591 -0.000000331 32 1 -0.000002997 0.000003059 0.000002503 33 1 -0.000002289 0.000000691 0.000000839 34 1 0.000000548 0.000000507 0.000000131 35 1 0.000000355 -0.000001952 -0.000001343 36 1 -0.000000741 -0.000003140 -0.000001888 37 1 -0.000001300 -0.000001900 -0.000000960 38 1 -0.000001241 -0.000000689 -0.000000227 39 1 0.000001371 0.000001942 0.000000972 40 1 0.000001343 0.000000701 0.000000214 41 1 0.000001447 0.000001861 0.000000885 42 1 0.000001373 0.000001150 0.000000464 43 1 0.000000165 -0.000000810 -0.000000550 44 1 -0.000001874 -0.000001005 -0.000000336 45 1 -0.000001726 -0.000000690 -0.000000140 46 1 0.000002702 -0.000000426 -0.000000758 47 1 0.000002731 -0.000001909 -0.000001709 48 1 0.000002594 -0.000000961 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001347 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 0.000000057 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.23D-11 DEPred=-7.77D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.13447637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355846D-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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.529745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706259 2 9 0 -2.014386 10.796721 2.824223 3 9 0 2.463625 9.476468 0.054183 4 8 0 1.049206 8.394199 4.507265 5 7 0 1.083069 11.159938 5.095575 6 7 0 2.108600 10.875451 5.924760 7 7 0 2.701072 12.489789 4.454110 8 7 0 -0.529423 7.361503 6.476580 9 7 0 3.815005 4.264362 11.912644 10 6 0 3.051118 11.699771 5.501941 11 6 0 1.454288 12.114815 4.224518 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387659 8.321991 4.372562 15 6 0 -1.376611 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800049 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035729 7.764609 19 6 0 3.016113 4.736570 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892011 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251889 5.351137 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644540 2.768812 27 6 0 1.203584 9.323562 2.033316 28 6 0 1.350476 9.800570 0.738702 29 6 0 0.394058 10.599760 0.128396 30 6 0 -0.749457 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024323 11.735874 5.972653 33 1 0 0.793139 12.501553 3.462186 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125366 36 1 0 -2.739551 7.104380 8.979587 37 1 0 -0.985691 6.851892 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163875 4.934773 8.549110 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972564 8.706199 2.480953 42 1 0 0.543250 10.955754 -0.885254 43 1 0 -1.529954 11.547879 0.425556 44 1 0 -0.974892 11.057113 4.874051 45 1 0 -0.276505 10.078920 6.177709 46 1 0 -0.498335 6.482903 3.651042 47 1 0 -2.273696 6.494704 3.601347 48 1 0 -1.346463 7.412723 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241502 4.796022 0.000000 5 N 5.414208 3.858134 5.491415 2.827820 0.000000 6 N 5.917867 5.159316 6.045401 3.047658 1.349146 7 N 7.604108 5.268639 5.338150 4.416485 2.190414 8 N 2.553794 5.229297 7.394497 2.727037 4.351484 9 N 9.344855 12.619545 13.023647 8.918791 10.073970 10 C 7.198369 5.800431 5.913230 3.990468 2.080810 11 C 6.559025 3.966093 5.036996 3.753268 1.344743 12 C 4.052473 3.005785 5.794374 2.422953 1.442423 13 C 4.016680 2.878504 4.879944 1.405037 2.474874 14 C 2.853982 2.985705 5.900306 2.441653 3.831605 15 C 3.744803 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200160 7.172788 2.922469 4.250478 17 C 1.714943 6.302271 9.520394 4.940308 5.874666 18 C 2.541743 6.310377 8.754563 4.026056 5.293260 19 C 8.184123 11.505258 12.134602 7.885956 9.077218 20 C 3.979970 7.583783 9.424361 4.683585 5.987949 21 C 4.700469 8.667725 10.763042 5.996170 6.959753 22 C 6.075080 9.888217 11.539887 6.874585 7.862196 23 C 6.759611 10.151807 11.112338 6.676527 7.915695 24 C 6.290315 9.249863 9.821358 5.529438 7.076569 25 C 4.973016 7.936096 8.907134 4.400259 6.065394 26 C 5.254804 2.375982 3.627868 2.357662 2.958245 27 C 6.423555 3.626439 2.351181 2.647258 3.572707 28 C 7.602490 4.082157 1.346369 4.033697 4.571841 29 C 7.848437 3.620342 2.355929 4.946535 5.045929 30 C 6.926559 2.346919 3.614125 4.796944 4.628600 31 C 5.593914 1.355657 4.073110 3.684525 3.622363 32 H 7.993130 6.874636 6.524491 4.708022 3.122810 33 H 6.729299 3.345989 4.853468 4.245953 2.133529 34 H 4.077171 4.769228 5.746976 0.978843 3.236513 35 H 2.858949 2.265101 6.244394 3.361204 4.105493 36 H 2.451056 7.214413 10.600127 6.001664 6.793050 37 H 4.426902 8.677658 11.295151 6.499878 7.202843 38 H 6.776670 10.749581 12.580449 7.893372 8.701769 39 H 7.115666 9.692840 9.658216 5.725029 7.416828 40 H 4.911202 7.321491 7.915040 3.567319 5.592914 41 H 6.561677 4.514852 2.593004 2.248528 3.694359 42 H 8.887257 4.508549 2.599745 5.991396 6.008612 43 H 7.368472 2.559788 4.514127 5.766985 5.365396 44 H 4.108789 2.313039 6.128048 3.364909 2.072402 45 H 3.472706 3.844650 6.735639 2.717752 2.046474 46 H 4.221845 4.646619 5.538234 2.604046 5.144140 47 H 3.518544 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475220 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428488 6.389507 0.000000 9 N 9.081468 11.159221 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847128 0.000000 11 C 2.203400 1.322040 5.621465 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268462 4.342347 2.936242 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707202 16 C 4.710348 6.397642 1.304286 8.879957 5.967908 17 C 5.995932 8.001182 2.305011 7.760186 7.316399 18 C 5.206640 7.320436 1.376170 6.856126 6.510829 19 C 8.151980 10.289241 6.471223 1.163349 9.004545 20 C 5.574083 7.803850 2.454857 5.389471 6.796509 21 C 6.461070 8.718075 3.724409 4.831536 7.646994 22 C 7.173928 9.428373 4.867730 3.509041 8.249334 23 C 7.105568 9.309148 5.075066 2.592284 8.079746 24 C 6.307086 8.456170 4.238823 3.509310 7.275580 25 C 5.490961 7.664801 2.858261 4.832212 6.593724 26 C 3.957329 4.230385 4.394375 11.253223 4.541367 27 C 4.286112 4.257665 5.157090 11.402462 4.592507 28 C 5.350264 4.781241 6.512012 12.711431 5.402554 29 C 6.050909 5.254172 7.185997 13.809730 6.094668 30 C 5.823049 5.227670 6.663082 13.695348 6.055421 31 C 4.846151 4.735516 5.331356 12.482889 5.329167 32 H 2.100622 2.150663 6.334482 9.547292 1.081666 33 H 3.230931 2.150410 6.103757 12.181675 3.146732 34 H 3.242905 4.991471 1.871942 8.084206 4.357452 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859848 8.892860 3.349004 7.722093 8.169669 37 H 6.823202 9.041310 4.066001 5.637483 8.038965 38 H 7.994276 10.234696 5.828123 3.490079 9.040854 39 H 6.579701 8.605897 4.881071 3.490957 7.420455 40 H 5.109493 7.161674 2.511446 5.648274 6.179736 41 H 4.072342 4.328929 4.902365 10.586845 4.387610 42 H 6.988066 5.959721 8.262316 14.807610 6.902117 43 H 6.628159 5.917603 7.425745 14.614082 6.839516 44 H 3.262655 3.967572 4.052662 10.891573 4.125047 45 H 2.527286 4.201077 2.745477 9.134496 3.762566 46 H 5.591099 6.853014 2.959149 9.580234 6.575725 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028994 6.810043 4.157532 11.270977 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413823 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691846 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280566 8.883286 8.850661 8.888981 9.228020 20 C 7.320891 5.299319 5.225561 4.916104 5.463686 21 C 8.295172 6.323288 6.462114 6.129654 6.763748 22 C 9.166420 7.399304 7.522807 7.323883 7.871965 23 C 9.169142 7.597752 7.555084 7.514611 7.902888 24 C 8.297715 6.772566 6.532893 6.569572 6.831099 25 C 7.331458 5.582436 5.284257 5.209782 5.523500 26 C 3.187096 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784195 4.697691 29 C 4.494184 5.048797 4.347016 5.135727 5.138183 30 C 4.200651 4.366720 3.844401 4.425717 4.666267 31 C 3.552004 3.092124 2.557076 3.118732 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526457 4.801396 5.821319 34 H 4.364505 2.663455 1.921355 2.472201 3.049019 35 H 4.863113 2.745082 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840134 4.953269 5.697661 37 H 8.534686 6.468535 6.753667 6.299219 7.052492 38 H 9.997851 8.253970 8.482725 8.257848 8.857757 39 H 8.554401 7.242201 6.880393 7.045087 7.164569 40 H 6.797967 5.117173 4.578739 4.582198 4.736002 41 H 3.863585 3.802575 2.722951 3.875165 3.838182 42 H 5.318193 6.093942 5.431337 6.189487 6.109519 43 H 4.864075 5.049449 4.694522 5.099555 5.379663 44 H 2.727919 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188164 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515927 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751147 8.693061 29 C 6.577130 8.977056 8.523975 12.809308 9.494953 30 C 5.864784 8.201887 7.933822 12.641658 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758561 7.926613 7.031002 8.800455 7.105330 33 H 5.676883 7.564089 7.156315 11.192951 8.008629 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110276 6.236285 9.646881 6.839749 42 H 7.644923 10.048574 9.603941 13.824433 10.567570 43 H 6.510078 8.765698 8.639045 13.542101 9.826070 44 H 3.359334 5.080118 4.953218 9.799770 6.063432 45 H 2.559071 3.872507 3.486171 8.044688 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626991 9.520598 9.268621 8.057424 6.989167 28 C 10.013288 10.904902 10.627500 9.395517 8.354354 29 C 10.780206 11.772956 11.622262 10.444062 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911891 10.034650 10.110764 9.076600 7.823987 32 H 7.864963 8.296955 8.020496 7.270368 6.782669 33 H 9.012676 9.970494 10.030219 9.139649 8.090995 34 H 5.029858 5.920569 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174314 8.951591 8.567900 7.305642 6.341108 42 H 11.858773 12.839062 12.658866 11.460856 10.359855 43 H 11.003300 12.152289 12.248396 11.207924 9.956680 44 H 7.009004 8.164332 8.484999 7.726774 6.498037 45 H 5.334350 6.431889 6.740050 6.042482 4.861829 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960443 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507445 5.412412 6.187819 6.973157 7.047651 33 H 3.029304 3.508527 3.875990 3.858787 3.417018 34 H 3.192591 3.612348 4.998958 5.878808 5.632100 35 H 2.761855 4.048069 5.009112 5.062304 4.101965 36 H 7.271817 8.289980 9.586968 10.019021 9.199551 37 H 8.272369 9.073412 10.446794 11.099632 10.461926 38 H 9.975282 10.539640 11.924933 12.764265 12.310582 39 H 8.075297 8.096900 9.379066 10.520094 10.510204 40 H 5.840323 6.067438 7.410471 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977529 4.907886 4.960286 4.030872 45 H 3.453172 4.465112 5.683955 6.108610 5.413786 46 H 3.330038 3.685500 4.786099 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985348 4.936073 0.000000 35 H 2.822178 7.099968 4.713912 3.478381 0.000000 36 H 7.829332 8.731688 8.488291 5.171523 5.219350 37 H 9.082470 8.325351 9.186818 5.558741 6.815431 38 H 10.966873 9.045842 10.806717 6.942830 8.936764 39 H 9.374319 7.323487 9.420899 4.961548 8.060676 40 H 7.073792 6.435408 7.515609 2.703075 5.604244 41 H 3.371247 5.057728 4.093724 3.176219 4.531418 42 H 3.392061 7.730288 4.620841 6.934221 6.071492 43 H 2.137772 7.852110 3.940479 6.552809 4.572803 44 H 2.797301 5.163312 2.684344 3.641834 2.564980 45 H 4.096393 4.613531 3.793066 2.552806 3.055599 46 H 4.260120 7.310131 6.158548 2.615641 3.063795 47 H 4.433352 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765029 5.621511 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732044 9.991647 7.243301 5.377513 42 H 11.087153 12.184155 13.834854 11.494656 9.442904 43 H 9.714899 11.114563 13.068598 11.478560 9.188262 44 H 5.966033 7.011605 8.965297 8.253392 6.074676 45 H 4.771269 5.428281 7.243946 6.627368 4.575180 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011857 8.900491 7.515379 5.117026 48 H 6.732081 8.111646 9.907445 8.018074 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956898 4.509774 0.000000 45 H 4.539679 7.164237 6.067639 1.773169 0.000000 46 H 3.523847 6.455175 6.092781 4.758808 4.400522 47 H 4.916983 6.925731 6.014431 4.911440 4.844896 48 H 3.563075 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678123584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134060679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000011 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2252 853. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2695 2628. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000187 -0.000003021 -0.000001855 2 9 -0.000000587 -0.000001540 -0.000001057 3 9 0.000002137 0.000002637 0.000001289 4 8 0.000000592 0.000000896 0.000000099 5 7 -0.000002113 0.000000693 0.000000643 6 7 -0.000002102 0.000001376 0.000001452 7 7 -0.000002842 0.000001970 0.000001785 8 7 0.000000424 -0.000000862 -0.000000641 9 7 0.000000128 0.000001960 0.000001243 10 6 -0.000002739 0.000002396 0.000001954 11 6 -0.000002390 0.000001351 0.000001307 12 6 -0.000001422 -0.000000455 0.000000027 13 6 0.000000162 -0.000000127 -0.000000094 14 6 0.000000737 -0.000001365 -0.000000926 15 6 0.000002289 -0.000001093 -0.000001074 16 6 0.000000288 -0.000001702 -0.000001177 17 6 -0.000000405 -0.000002509 -0.000001617 18 6 -0.000000006 -0.000001439 -0.000000797 19 6 0.000000034 0.000001452 0.000000774 20 6 0.000000038 -0.000000667 -0.000000399 21 6 -0.000000710 -0.000001035 -0.000000602 22 6 -0.000000516 -0.000000455 -0.000000172 23 6 0.000000059 0.000000689 0.000000520 24 6 0.000000776 0.000001082 0.000000633 25 6 0.000000781 0.000000381 0.000000112 26 6 0.000000633 0.000000121 0.000000104 27 6 0.000001217 0.000001233 0.000000577 28 6 0.000001363 0.000001603 0.000000806 29 6 0.000001150 0.000000850 0.000000359 30 6 0.000000498 -0.000000228 -0.000000234 31 6 0.000000103 -0.000000465 -0.000000430 32 1 -0.000003013 0.000003040 0.000002467 33 1 -0.000002299 0.000000696 0.000000882 34 1 0.000000549 0.000000404 0.000000243 35 1 0.000000356 -0.000002018 -0.000001306 36 1 -0.000000657 -0.000003149 -0.000001869 37 1 -0.000001304 -0.000001868 -0.000000978 38 1 -0.000001233 -0.000000674 -0.000000228 39 1 0.000001355 0.000001926 0.000000985 40 1 0.000001311 0.000000711 0.000000194 41 1 0.000001466 0.000001825 0.000000947 42 1 0.000001359 0.000001142 0.000000509 43 1 0.000000146 -0.000000817 -0.000000541 44 1 -0.000001785 -0.000001038 -0.000000295 45 1 -0.000001684 -0.000000568 -0.000000038 46 1 0.000002720 -0.000000435 -0.000000765 47 1 0.000002723 -0.000001948 -0.000001731 48 1 0.000002599 -0.000000955 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000065 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.91D-11 DEPred=-8.53D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.30391825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355827D-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 3.27923 -0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 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2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.036995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984254 6.706264 2 9 0 -2.014386 10.796715 2.824216 3 9 0 2.463646 9.476477 0.054202 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083062 11.159946 5.095568 6 7 0 2.108613 10.875457 5.924729 7 7 0 2.701042 12.489817 4.454086 8 7 0 -0.529425 7.361497 6.476581 9 7 0 3.814999 4.264344 11.912642 10 6 0 3.051116 11.699789 5.501899 11 6 0 1.454255 12.114838 4.224516 12 6 0 -0.144478 10.404085 5.144580 13 6 0 -0.084109 9.167653 4.204794 14 6 0 -1.387658 8.321988 4.372565 15 6 0 -1.376608 7.099724 3.447347 16 6 0 -1.519676 7.874208 5.800051 17 6 0 -2.201418 7.296703 8.061926 18 6 0 -0.888164 7.035728 7.764613 19 6 0 3.016108 4.736555 11.211094 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089849 6.417355 10.052415 22 6 0 0.857280 5.852923 10.892013 23 6 0 2.034549 5.316104 10.349397 24 6 0 2.251876 5.351111 8.964619 25 6 0 1.295169 5.914850 8.134208 26 6 0 0.062804 9.644539 2.768817 27 6 0 1.203593 9.323565 2.033327 28 6 0 1.350492 9.800576 0.738715 29 6 0 0.394075 10.599763 0.128404 30 6 0 -0.749446 10.926330 0.851615 31 6 0 -0.894093 10.448234 2.145016 32 1 0 4.024330 11.735893 5.972591 33 1 0 0.793087 12.501581 3.462204 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242517 8.956699 4.125368 36 1 0 -2.739548 7.104389 8.979595 37 1 0 -0.985677 6.851917 10.484636 38 1 0 0.697500 5.832496 11.965098 39 1 0 3.163855 4.934733 8.549107 40 1 0 1.454588 5.937101 7.061523 41 1 0 1.972573 8.706205 2.480969 42 1 0 0.543272 10.955758 -0.885245 43 1 0 -1.529942 11.547875 0.425553 44 1 0 -0.974899 11.057103 4.874064 45 1 0 -0.276493 10.078917 6.177716 46 1 0 -0.498331 6.482901 3.651046 47 1 0 -2.273693 6.494700 3.601348 48 1 0 -1.346459 7.412721 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796016 0.000000 5 N 5.414207 3.858130 5.491398 2.827829 0.000000 6 N 5.917881 5.159312 6.045351 3.047654 1.349146 7 N 7.604107 5.268617 5.338122 4.416503 2.190414 8 N 2.553794 5.229303 7.394496 2.727038 4.351498 9 N 9.344855 12.619551 13.023635 8.918792 10.073991 10 C 7.198379 5.800417 5.913175 3.990473 2.080810 11 C 6.559016 3.966076 5.036996 3.753290 1.344743 12 C 4.052467 3.005795 5.794369 2.422953 1.442423 13 C 4.016678 2.878508 4.879942 1.405037 2.474874 14 C 2.853982 2.985707 5.900309 2.441652 3.831606 15 C 3.744808 3.802998 5.648889 2.946805 5.025138 16 C 1.735294 4.200165 7.172789 2.922469 4.250485 17 C 1.714943 6.302275 9.520393 4.940307 5.874669 18 C 2.541743 6.310382 8.754560 4.026057 5.293271 19 C 8.184122 11.505265 12.134591 7.885957 9.077239 20 C 3.979970 7.583789 9.424356 4.683586 5.987964 21 C 4.700469 8.667727 10.763030 5.996165 6.959757 22 C 6.075080 9.888220 11.539874 6.874581 7.862204 23 C 6.759610 10.151814 11.112329 6.676527 7.915715 24 C 6.290314 9.249873 9.821355 5.529445 7.076599 25 C 4.973015 7.936106 8.907133 4.400267 6.065423 26 C 5.254804 2.375983 3.627868 2.357660 2.958236 27 C 6.423556 3.626439 2.351181 2.647253 3.572694 28 C 7.602492 4.082157 1.346370 4.033692 4.571824 29 C 7.848440 3.620342 2.355929 4.946531 5.045912 30 C 6.926563 2.346919 3.614125 4.796942 4.628585 31 C 5.593915 1.355657 4.073110 3.684524 3.622353 32 H 7.993147 6.874621 6.524417 4.708022 3.122810 33 H 6.729279 3.345967 4.853503 4.245982 2.133529 34 H 4.077172 4.769233 5.746970 0.978843 3.236527 35 H 2.858949 2.265105 6.244399 3.361204 4.105492 36 H 2.451057 7.214418 10.600126 6.001663 6.793052 37 H 4.426903 8.677656 11.295136 6.499869 7.202837 38 H 6.776671 10.749582 12.580433 7.893366 8.701771 39 H 7.115665 9.692852 9.658216 5.725040 7.416866 40 H 4.911200 7.321503 7.915045 3.567334 5.592953 41 H 6.561676 4.514853 2.593004 2.248521 3.694348 42 H 8.887261 4.508548 2.599744 5.991391 6.008593 43 H 7.368477 2.559787 4.514127 5.766983 5.365382 44 H 4.108770 2.313053 6.128053 3.364909 2.072401 45 H 3.472709 3.844668 6.735631 2.717749 2.046475 46 H 4.221851 4.646618 5.538240 2.604043 5.144143 47 H 3.518552 4.379327 6.626886 3.933247 5.938436 48 H 4.646063 3.475216 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428510 6.389528 0.000000 9 N 9.081501 11.159272 7.616897 0.000000 10 C 1.321597 1.358164 5.708857 9.847181 0.000000 11 C 2.203400 1.322040 5.621480 11.238801 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466749 13 C 3.268456 4.342348 2.936243 9.932593 4.233655 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327312 6.707199 16 C 4.710363 6.397650 1.304286 8.879956 5.967923 17 C 5.995954 8.001191 2.305011 7.760186 7.316421 18 C 5.206666 7.320456 1.376170 6.856125 6.510857 19 C 8.152013 10.289290 6.471223 1.163349 9.004596 20 C 5.574113 7.803880 2.454857 5.389471 6.796546 21 C 6.461091 8.718094 3.724408 4.831536 7.647023 22 C 7.173952 9.428400 4.867729 3.509040 8.249368 23 C 7.105602 9.309192 5.075066 2.592284 8.079794 24 C 6.307128 8.456228 4.238823 3.509309 7.275639 25 C 5.491003 7.664853 2.858261 4.832212 6.593778 26 C 3.957306 4.230371 4.394375 11.253222 4.541343 27 C 4.286075 4.257649 5.157089 11.402457 4.592469 28 C 5.350220 4.781211 6.512012 12.711424 5.402505 29 C 6.050870 5.254134 7.185998 13.809725 6.094619 30 C 5.823021 5.227634 6.663084 13.695347 6.055382 31 C 4.846132 4.735490 5.331359 12.482890 5.329140 32 H 2.100622 2.150663 6.334511 9.547359 1.081666 33 H 3.230931 2.150410 6.103767 12.181704 3.146732 34 H 3.242914 4.991495 1.871944 8.084206 4.357469 35 H 5.084453 6.085207 3.317764 10.924895 6.118981 36 H 6.859871 8.892867 3.349003 7.722092 8.169691 37 H 6.823215 9.041314 4.065998 5.637483 8.038982 38 H 7.994295 10.234716 5.828121 3.490079 9.040883 39 H 6.579749 8.605968 4.881072 3.490956 7.420523 40 H 5.109541 7.161736 2.511448 5.648274 6.179798 41 H 4.072302 4.328924 4.902362 10.586837 4.387576 42 H 6.988024 5.959678 8.262317 14.807604 6.902063 43 H 6.628134 5.917563 7.425748 14.614083 6.839478 44 H 3.262658 3.967568 4.052655 10.891569 4.125048 45 H 2.527293 4.201078 2.745481 9.134491 3.762570 46 H 5.591095 6.853021 2.959146 9.580228 6.575725 47 H 6.617683 7.836872 3.472863 10.541549 7.684961 48 H 6.028983 6.810037 4.157530 11.270972 6.880162 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732625 4.781309 3.914690 4.691849 18 C 6.619409 4.331683 4.226573 3.661959 4.345279 19 C 10.280598 8.883287 8.850661 8.888979 9.228015 20 C 7.320909 5.299318 5.225561 4.916103 5.463685 21 C 8.295178 6.323278 6.462108 6.129651 6.763748 22 C 9.166432 7.399296 7.522802 7.323881 7.871964 23 C 9.169171 7.597752 7.555083 7.514610 7.902884 24 C 8.297757 6.772575 6.532898 6.569572 6.831093 25 C 7.331497 5.582445 5.284263 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534757 3.001399 27 C 3.557435 3.558751 2.529378 3.631773 3.688138 28 C 4.185378 4.691567 3.804257 4.784198 4.697697 29 C 4.494171 5.048797 4.347016 5.135731 5.138188 30 C 4.200632 4.366723 3.844402 4.425721 4.666270 31 C 3.551990 3.092128 2.557078 3.118734 3.625108 32 H 3.131238 4.454018 5.157542 6.595791 7.552553 33 H 1.080664 2.847614 3.526470 4.801396 5.821327 34 H 4.364529 2.663457 1.921355 2.472200 3.049016 35 H 4.863105 2.745084 2.170146 1.093045 2.158209 36 H 8.081049 5.685923 5.840132 4.953269 5.697665 37 H 8.534677 6.468518 6.753657 6.299215 7.052494 38 H 9.997855 8.253958 8.482718 8.257845 8.857757 39 H 8.554456 7.242216 6.880402 7.045088 7.164561 40 H 6.798018 5.117190 4.578751 4.582199 4.735993 41 H 3.863598 3.802569 2.722948 3.875166 3.838187 42 H 5.318178 6.093942 5.431337 6.189492 6.109525 43 H 4.864052 5.049453 4.694524 5.099558 5.379665 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309903 1.091116 2.181705 2.753191 4.188168 46 H 5.988337 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214310 6.515925 10.419082 7.308473 28 C 6.129101 8.515565 7.875227 11.751140 8.693058 29 C 6.577133 8.977057 8.523976 12.809304 9.494952 30 C 5.864787 8.201890 7.933824 12.641657 9.044855 31 C 4.514006 6.830158 6.574580 11.406433 7.713091 32 H 6.758579 7.926643 7.031038 8.800520 7.105377 33 H 5.676881 7.564076 7.156317 11.192977 8.008639 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673116 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889205 7.110273 6.236281 9.646873 6.839743 42 H 7.644926 10.048576 9.603941 13.824428 10.567568 43 H 6.510082 8.765702 8.639048 13.542102 9.826072 44 H 3.359324 5.080100 4.953206 9.799765 6.063423 45 H 2.559077 3.872505 3.486170 8.044684 4.415592 46 H 2.756284 4.797774 4.168815 8.517941 5.050221 47 H 2.702939 4.532680 4.420992 9.432989 5.596839 48 H 3.435156 5.726847 5.396893 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849429 6.649566 27 C 8.626982 9.520589 9.268616 8.057425 6.989168 28 C 10.013279 10.904892 10.627494 9.395516 8.354355 29 C 10.780200 11.772949 11.622259 10.444064 9.319511 30 C 10.267455 11.363566 11.376868 10.291348 9.073673 31 C 8.911888 10.034648 10.110765 9.076606 7.823993 32 H 7.865004 8.297003 8.020558 7.270438 6.782732 33 H 9.012672 9.970498 10.030241 9.139686 8.091028 34 H 5.029854 5.920565 5.767982 4.661209 3.470836 35 H 6.797950 8.064097 8.383660 7.524506 6.151331 36 H 2.940044 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567893 7.305640 6.341108 42 H 11.858767 12.839055 12.658862 11.460856 10.359857 43 H 11.003298 12.152287 12.248397 11.207929 9.956686 44 H 7.008986 8.164318 8.484994 7.726776 6.498039 45 H 5.334338 6.431878 6.740046 6.042485 4.861835 46 H 6.414723 7.393657 7.255674 6.089224 4.861900 47 H 6.811125 7.960444 8.092354 7.110080 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507415 5.412364 6.187756 6.973096 7.047604 33 H 3.029321 3.508559 3.876018 3.858801 3.417015 34 H 3.192590 3.612343 4.998953 5.878805 5.632099 35 H 2.761857 4.048073 5.009117 5.062311 4.101971 36 H 7.271815 8.289978 9.586967 10.019022 9.199554 37 H 8.272359 9.073399 10.446782 11.099622 10.461919 38 H 9.975274 10.539628 11.924920 12.764255 12.310577 39 H 8.075305 8.096904 9.379069 10.520099 10.510211 40 H 5.840333 6.067446 7.410478 8.422188 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907893 4.960296 4.030884 45 H 3.453172 4.465106 5.683950 6.108610 5.413792 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009215 4.748966 5.679629 6.002488 5.433572 48 H 2.665095 3.207626 3.966956 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363905 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985363 4.936098 0.000000 35 H 2.822183 7.099967 4.713901 3.478382 0.000000 36 H 7.829334 8.731721 8.488274 5.171523 5.219350 37 H 9.082464 8.325380 9.186798 5.558734 6.815427 38 H 10.966869 9.045885 10.806712 6.942824 8.936762 39 H 9.374327 7.323567 9.420951 4.961556 8.060678 40 H 7.073802 6.435475 7.515656 2.703089 5.604245 41 H 3.371247 5.057682 4.093762 3.176212 4.531421 42 H 3.392062 7.730220 4.620853 6.934218 6.071499 43 H 2.137771 7.852065 3.940465 6.552809 4.572809 44 H 2.797312 5.163314 2.684332 3.641833 2.564975 45 H 4.096400 4.613538 3.793061 2.552804 3.055611 46 H 4.260120 7.310128 6.158565 2.615636 3.063795 47 H 4.433354 8.529829 6.745896 3.862466 2.517341 48 H 3.079646 7.765013 5.621519 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185477 8.732028 9.991632 7.243304 5.377520 42 H 11.087155 12.184145 13.834844 11.494660 9.442910 43 H 9.714903 11.114558 13.068594 11.478567 9.188270 44 H 5.966014 7.011578 8.965277 8.253402 6.074686 45 H 4.771266 5.428262 7.243931 6.627376 4.575194 46 H 5.814011 6.860877 8.424755 6.308679 3.967764 47 H 5.432705 7.011865 8.900495 7.515367 5.117012 48 H 6.732085 8.111646 9.907444 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956908 4.509787 0.000000 45 H 4.539667 7.164237 6.067648 1.773169 0.000000 46 H 3.523851 6.455178 6.092782 4.758804 4.400523 47 H 4.916988 6.925738 6.014434 4.911435 4.844903 48 H 3.563083 5.188445 4.586215 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677399155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133336006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2653 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000003012 -0.000001908 2 9 -0.000000406 -0.000001650 -0.000000769 3 9 0.000002090 0.000002625 0.000001305 4 8 0.000000676 0.000000584 0.000000669 5 7 -0.000002000 0.000000714 0.000000978 6 7 -0.000002368 0.000001474 0.000001194 7 7 -0.000002822 0.000002352 0.000002019 8 7 0.000000472 -0.000000915 -0.000000674 9 7 0.000000154 0.000001957 0.000001244 10 6 -0.000002685 0.000002219 0.000001928 11 6 -0.000002327 0.000000913 0.000000963 12 6 -0.000001444 -0.000000264 0.000000022 13 6 0.000000089 -0.000000204 -0.000000166 14 6 0.000000791 -0.000001214 -0.000000997 15 6 0.000002301 -0.000001204 -0.000001219 16 6 0.000000425 -0.000001535 -0.000001020 17 6 -0.000000330 -0.000002585 -0.000001506 18 6 0.000000020 -0.000001340 -0.000000955 19 6 0.000000054 0.000001411 0.000000869 20 6 0.000000017 -0.000000686 -0.000000492 21 6 -0.000000680 -0.000001095 -0.000000454 22 6 -0.000000780 -0.000000336 -0.000000101 23 6 0.000000164 0.000000665 0.000000380 24 6 0.000000813 0.000001095 0.000000539 25 6 0.000000785 0.000000422 0.000000120 26 6 0.000000358 0.000000247 -0.000000068 27 6 0.000001136 0.000001289 0.000000602 28 6 0.000001576 0.000001566 0.000000676 29 6 0.000001093 0.000000878 0.000000339 30 6 0.000000406 -0.000000204 -0.000000203 31 6 0.000000207 -0.000000607 -0.000000305 32 1 -0.000002996 0.000003062 0.000002507 33 1 -0.000002293 0.000000691 0.000000832 34 1 0.000000557 0.000000506 0.000000136 35 1 0.000000352 -0.000001940 -0.000001351 36 1 -0.000000743 -0.000003141 -0.000001889 37 1 -0.000001295 -0.000001904 -0.000000963 38 1 -0.000001244 -0.000000690 -0.000000214 39 1 0.000001381 0.000001938 0.000000966 40 1 0.000001343 0.000000701 0.000000221 41 1 0.000001442 0.000001868 0.000000876 42 1 0.000001374 0.000001152 0.000000457 43 1 0.000000165 -0.000000809 -0.000000551 44 1 -0.000001888 -0.000000999 -0.000000350 45 1 -0.000001731 -0.000000698 -0.000000148 46 1 0.000002699 -0.000000425 -0.000000758 47 1 0.000002731 -0.000001907 -0.000001707 48 1 0.000002594 -0.000000963 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000072 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.27D-12 DEPred=-1.04D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.48841180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58915 -0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65990 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70880 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00881 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.186489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984248 6.706259 2 9 0 -2.014386 10.796721 2.824224 3 9 0 2.463624 9.476468 0.054182 4 8 0 1.049206 8.394199 4.507266 5 7 0 1.083070 11.159938 5.095575 6 7 0 2.108600 10.875451 5.924762 7 7 0 2.701074 12.489788 4.454112 8 7 0 -0.529423 7.361503 6.476579 9 7 0 3.815005 4.264362 11.912644 10 6 0 3.051118 11.699771 5.501943 11 6 0 1.454290 12.114814 4.224518 12 6 0 -0.144479 10.404089 5.144574 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387658 8.321991 4.372562 15 6 0 -1.376610 7.099727 3.447345 16 6 0 -1.519675 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736570 11.211095 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892010 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251889 5.351137 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644540 2.768811 27 6 0 1.203583 9.323562 2.033315 28 6 0 1.350475 9.800570 0.738701 29 6 0 0.394057 10.599760 0.128396 30 6 0 -0.749458 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024322 11.735874 5.972657 33 1 0 0.793141 12.501551 3.462185 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956703 4.125365 36 1 0 -2.739551 7.104380 8.979587 37 1 0 -0.985691 6.851892 10.484631 38 1 0 0.697488 5.832478 11.965094 39 1 0 3.163875 4.934774 8.549111 40 1 0 1.454606 5.937134 7.061525 41 1 0 1.972564 8.706199 2.480952 42 1 0 0.543249 10.955754 -0.885255 43 1 0 -1.529955 11.547879 0.425556 44 1 0 -0.974892 11.057113 4.874050 45 1 0 -0.276506 10.078920 6.177708 46 1 0 -0.498335 6.482903 3.651043 47 1 0 -2.273696 6.494704 3.601347 48 1 0 -1.346463 7.412723 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241501 4.796023 0.000000 5 N 5.414208 3.858134 5.491417 2.827820 0.000000 6 N 5.917866 5.159316 6.045404 3.047659 1.349146 7 N 7.604108 5.268640 5.338152 4.416485 2.190414 8 N 2.553794 5.229296 7.394498 2.727036 4.351484 9 N 9.344855 12.619544 13.023648 8.918791 10.073969 10 C 7.198367 5.800432 5.913234 3.990468 2.080810 11 C 6.559025 3.966094 5.036996 3.753267 1.344743 12 C 4.052473 3.005784 5.794374 2.422953 1.442423 13 C 4.016680 2.878504 4.879944 1.405037 2.474874 14 C 2.853982 2.985704 5.900305 2.441653 3.831604 15 C 3.744803 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200159 7.172788 2.922469 4.250478 17 C 1.714943 6.302270 9.520394 4.940308 5.874665 18 C 2.541743 6.310376 8.754563 4.026056 5.293259 19 C 8.184123 11.505257 12.134603 7.885956 9.077218 20 C 3.979970 7.583782 9.424362 4.683585 5.987948 21 C 4.700469 8.667724 10.763043 5.996170 6.959753 22 C 6.075080 9.888216 11.539888 6.874585 7.862195 23 C 6.759611 10.151806 11.112339 6.676526 7.915695 24 C 6.290315 9.249862 9.821360 5.529438 7.076568 25 C 4.973016 7.936096 8.907135 4.400259 6.065393 26 C 5.254804 2.375982 3.627868 2.357663 2.958245 27 C 6.423555 3.626439 2.351181 2.647259 3.572708 28 C 7.602490 4.082157 1.346369 4.033698 4.571842 29 C 7.848436 3.620342 2.355929 4.946536 5.045930 30 C 6.926558 2.346919 3.614125 4.796945 4.628600 31 C 5.593913 1.355657 4.073110 3.684525 3.622363 32 H 7.993128 6.874637 6.524496 4.708023 3.122810 33 H 6.729300 3.345990 4.853466 4.245951 2.133529 34 H 4.077171 4.769227 5.746977 0.978843 3.236512 35 H 2.858949 2.265100 6.244393 3.361204 4.105493 36 H 2.451056 7.214412 10.600127 6.001664 6.793050 37 H 4.426902 8.677657 11.295152 6.499878 7.202843 38 H 6.776670 10.749580 12.580450 7.893372 8.701769 39 H 7.115666 9.692839 9.658217 5.725029 7.416827 40 H 4.911202 7.321490 7.915041 3.567319 5.592913 41 H 6.561678 4.514852 2.593004 2.248529 3.694360 42 H 8.887256 4.508549 2.599745 5.991396 6.008613 43 H 7.368471 2.559788 4.514127 5.766985 5.365396 44 H 4.108789 2.313037 6.128047 3.364909 2.072402 45 H 3.472705 3.844649 6.735640 2.717752 2.046474 46 H 4.221845 4.646619 5.538235 2.604046 5.144140 47 H 3.518544 4.379328 6.626877 3.933249 5.938434 48 H 4.646059 3.475220 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389506 0.000000 9 N 9.081467 11.159219 7.616898 0.000000 10 C 1.321597 1.358164 5.708831 9.847127 0.000000 11 C 2.203400 1.322040 5.621464 11.238765 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342347 2.936242 9.932593 4.233659 14 C 4.599273 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707202 16 C 4.710347 6.397641 1.304286 8.879957 5.967908 17 C 5.995930 8.001181 2.305011 7.760186 7.316398 18 C 5.206639 7.320435 1.376170 6.856125 6.510827 19 C 8.151978 10.289240 6.471223 1.163349 9.004543 20 C 5.574082 7.803848 2.454857 5.389471 6.796507 21 C 6.461068 8.718073 3.724410 4.831536 7.646993 22 C 7.173927 9.428372 4.867730 3.509040 8.249332 23 C 7.105567 9.309146 5.075066 2.592284 8.079744 24 C 6.307085 8.456169 4.238823 3.509310 7.275579 25 C 5.490960 7.664800 2.858261 4.832212 6.593723 26 C 3.957331 4.230386 4.394374 11.253223 4.541369 27 C 4.286115 4.257667 5.157091 11.402463 4.592509 28 C 5.350266 4.781243 6.512013 12.711432 5.402557 29 C 6.050911 5.254175 7.185997 13.809730 6.094671 30 C 5.823050 5.227672 6.663082 13.695348 6.055423 31 C 4.846152 4.735517 5.331356 12.482889 5.329169 32 H 2.100622 2.150663 6.334481 9.547290 1.081666 33 H 3.230931 2.150410 6.103756 12.181675 3.146732 34 H 3.242905 4.991470 1.871942 8.084206 4.357451 35 H 5.084450 6.085215 3.317764 10.924895 6.118983 36 H 6.859847 8.892859 3.349004 7.722093 8.169668 37 H 6.823201 9.041309 4.066001 5.637483 8.038963 38 H 7.994275 10.234695 5.828123 3.490079 9.040853 39 H 6.579701 8.605895 4.881070 3.490957 7.420453 40 H 5.109493 7.161673 2.511446 5.648274 6.179735 41 H 4.072345 4.328930 4.902365 10.586846 4.387612 42 H 6.988068 5.959723 8.262316 14.807610 6.902120 43 H 6.628160 5.917606 7.425745 14.614082 6.839518 44 H 3.262655 3.967572 4.052663 10.891574 4.125047 45 H 2.527286 4.201077 2.745477 9.134497 3.762565 46 H 5.591099 6.853014 2.959149 9.580233 6.575725 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028994 6.810044 4.157532 11.270976 6.880175 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732630 4.781312 3.914690 4.691846 18 C 6.619398 4.331685 4.226574 3.661960 4.345279 19 C 10.280565 8.883287 8.850661 8.888980 9.228019 20 C 7.320890 5.299319 5.225562 4.916104 5.463686 21 C 8.295172 6.323289 6.462114 6.129654 6.763748 22 C 9.166419 7.399304 7.522807 7.323883 7.871965 23 C 9.169141 7.597752 7.555084 7.514611 7.902888 24 C 8.297714 6.772566 6.532893 6.569572 6.831098 25 C 7.331457 5.582436 5.284257 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529379 3.631770 3.688133 28 C 4.185381 4.691570 3.804258 4.784194 4.697691 29 C 4.494185 5.048797 4.347016 5.135727 5.138182 30 C 4.200652 4.366720 3.844401 4.425717 4.666267 31 C 3.552005 3.092123 2.557076 3.118731 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364504 2.663455 1.921355 2.472201 3.049020 35 H 4.863113 2.745081 2.170145 1.093045 2.158209 36 H 8.081054 5.685930 5.840134 4.953269 5.697661 37 H 8.534686 6.468536 6.753667 6.299219 7.052492 38 H 9.997850 8.253970 8.482725 8.257848 8.857757 39 H 8.554400 7.242201 6.880393 7.045087 7.164569 40 H 6.797966 5.117173 4.578739 4.582198 4.736002 41 H 3.863585 3.802576 2.722951 3.875165 3.838182 42 H 5.318194 6.093942 5.431337 6.189487 6.109519 43 H 4.864076 5.049448 4.694522 5.099555 5.379663 44 H 2.727920 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753183 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214312 6.515928 10.419088 7.308477 28 C 6.129099 8.515566 7.875229 11.751148 8.693062 29 C 6.577129 8.977055 8.523975 12.809309 9.494953 30 C 5.864783 8.201887 7.933822 12.641658 9.044853 31 C 4.514002 6.830156 6.574578 11.406431 7.713089 32 H 6.758560 7.926611 7.031000 8.800453 7.105328 33 H 5.676883 7.564089 7.156315 11.192950 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889206 7.110277 6.236286 9.646882 6.839749 42 H 7.644922 10.048573 9.603941 13.824434 10.567570 43 H 6.510077 8.765698 8.639044 13.542101 9.826070 44 H 3.359334 5.080118 4.953219 9.799771 6.063433 45 H 2.559070 3.872506 3.486171 8.044689 4.415596 46 H 2.756284 4.797770 4.168815 8.517946 5.050222 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626992 9.520598 9.268622 8.057425 6.989167 28 C 10.013289 10.904903 10.627500 9.395517 8.354354 29 C 10.780206 11.772956 11.622263 10.444063 9.319508 30 C 10.267459 11.363569 11.376868 10.291344 9.073669 31 C 8.911891 10.034649 10.110763 9.076600 7.823987 32 H 7.864960 8.296952 8.020494 7.270366 6.782667 33 H 9.012676 9.970494 10.030218 9.139648 8.090994 34 H 5.029858 5.920569 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174315 8.951592 8.567901 7.305643 6.341109 42 H 11.858774 12.839063 12.658867 11.460856 10.359856 43 H 11.003299 12.152289 12.248396 11.207924 9.956680 44 H 7.009005 8.164333 8.485000 7.726774 6.498038 45 H 5.334350 6.431890 6.740051 6.042483 4.861829 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507446 5.412415 6.187823 6.973161 7.047654 33 H 3.029303 3.508526 3.875988 3.858786 3.417018 34 H 3.192592 3.612349 4.998959 5.878808 5.632100 35 H 2.761854 4.048069 5.009111 5.062304 4.101964 36 H 7.271816 8.289980 9.586968 10.019020 9.199551 37 H 8.272369 9.073413 10.446795 11.099632 10.461925 38 H 9.975282 10.539641 11.924933 12.764265 12.310582 39 H 8.075297 8.096900 9.379066 10.520095 10.510204 40 H 5.840323 6.067438 7.410471 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907886 4.960285 4.030871 45 H 3.453172 4.465113 5.683955 6.108610 5.413786 46 H 3.330038 3.685500 4.786100 5.491258 5.257749 47 H 4.009213 4.748961 5.679622 6.002481 5.433567 48 H 2.665094 3.207619 3.966948 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363938 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936072 0.000000 35 H 2.822178 7.099968 4.713913 3.478381 0.000000 36 H 7.829332 8.731686 8.488291 5.171523 5.219350 37 H 9.082470 8.325348 9.186819 5.558741 6.815431 38 H 10.966873 9.045839 10.806717 6.942830 8.936764 39 H 9.374319 7.323486 9.420897 4.961547 8.060676 40 H 7.073792 6.435406 7.515608 2.703075 5.604244 41 H 3.371247 5.057731 4.093722 3.176220 4.531418 42 H 3.392061 7.730292 4.620840 6.934222 6.071491 43 H 2.137772 7.852112 3.940480 6.552809 4.572803 44 H 2.797300 5.163312 2.684344 3.641835 2.564980 45 H 4.096392 4.613531 3.793066 2.552806 3.055598 46 H 4.260120 7.310132 6.158548 2.615641 3.063795 47 H 4.433352 8.529830 6.745893 3.862469 2.517341 48 H 3.079646 7.765030 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185482 8.732045 9.991648 7.243301 5.377514 42 H 11.087153 12.184155 13.834855 11.494657 9.442904 43 H 9.714898 11.114562 13.068597 11.478560 9.188261 44 H 5.966033 7.011606 8.965298 8.253393 6.074676 45 H 4.771268 5.428281 7.243947 6.627368 4.575180 46 H 5.814007 6.860875 8.424755 6.308688 3.967774 47 H 5.432697 7.011857 8.900491 7.515379 5.117026 48 H 6.732081 8.111646 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956896 4.509772 0.000000 45 H 4.539680 7.164236 6.067638 1.773169 0.000000 46 H 3.523847 6.455176 6.092782 4.758808 4.400522 47 H 4.916983 6.925730 6.014430 4.911440 4.844895 48 H 3.563075 5.188438 4.586214 4.420224 4.745646 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678288142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134225241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000215 -0.000003010 -0.000001856 2 9 -0.000000606 -0.000001524 -0.000001102 3 9 0.000002143 0.000002638 0.000001285 4 8 0.000000572 0.000000938 0.000000037 5 7 -0.000002068 0.000000643 0.000000638 6 7 -0.000002147 0.000001412 0.000001441 7 7 -0.000002785 0.000001963 0.000001742 8 7 0.000000388 -0.000000863 -0.000000592 9 7 0.000000059 0.000002000 0.000001185 10 6 -0.000002747 0.000002378 0.000001971 11 6 -0.000002467 0.000001371 0.000001372 12 6 -0.000001389 -0.000000444 0.000000035 13 6 0.000000160 -0.000000114 -0.000000086 14 6 0.000000728 -0.000001377 -0.000000929 15 6 0.000002286 -0.000001087 -0.000001063 16 6 0.000000318 -0.000001739 -0.000001178 17 6 -0.000000379 -0.000002518 -0.000001613 18 6 0.000000033 -0.000001447 -0.000000822 19 6 0.000000373 0.000001252 0.000001064 20 6 0.000000031 -0.000000665 -0.000000385 21 6 -0.000000728 -0.000001016 -0.000000701 22 6 -0.000000695 -0.000000370 -0.000000107 23 6 -0.000000068 0.000000760 0.000000424 24 6 0.000000787 0.000001098 0.000000412 25 6 0.000000702 0.000000418 0.000000113 26 6 0.000000679 0.000000098 0.000000115 27 6 0.000001201 0.000001228 0.000000596 28 6 0.000001356 0.000001599 0.000000819 29 6 0.000001151 0.000000852 0.000000356 30 6 0.000000493 -0.000000228 -0.000000225 31 6 0.000000101 -0.000000457 -0.000000436 32 1 -0.000003006 0.000003041 0.000002461 33 1 -0.000002299 0.000000705 0.000000876 34 1 0.000000542 0.000000403 0.000000237 35 1 0.000000358 -0.000002031 -0.000001299 36 1 -0.000000655 -0.000003147 -0.000001870 37 1 -0.000001285 -0.000001877 -0.000000973 38 1 -0.000001209 -0.000000688 -0.000000186 39 1 0.000001396 0.000001903 0.000001002 40 1 0.000001319 0.000000704 0.000000217 41 1 0.000001471 0.000001820 0.000000953 42 1 0.000001359 0.000001141 0.000000510 43 1 0.000000145 -0.000000816 -0.000000542 44 1 -0.000001767 -0.000001051 -0.000000279 45 1 -0.000001679 -0.000000555 -0.000000039 46 1 0.000002721 -0.000000435 -0.000000765 47 1 0.000002722 -0.000001952 -0.000001733 48 1 0.000002599 -0.000000955 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000083 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= 2.82D-11 DEPred=-1.19D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.45889768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44355826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.473132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984254 6.706265 2 9 0 -2.014386 10.796715 2.824215 3 9 0 2.463648 9.476479 0.054204 4 8 0 1.049206 8.394196 4.507268 5 7 0 1.083062 11.159947 5.095568 6 7 0 2.108614 10.875457 5.924726 7 7 0 2.701040 12.489819 4.454084 8 7 0 -0.529425 7.361496 6.476581 9 7 0 3.814999 4.264344 11.912642 10 6 0 3.051116 11.699789 5.501896 11 6 0 1.454252 12.114840 4.224517 12 6 0 -0.144478 10.404085 5.144580 13 6 0 -0.084109 9.167652 4.204794 14 6 0 -1.387659 8.321987 4.372565 15 6 0 -1.376608 7.099724 3.447347 16 6 0 -1.519676 7.874207 5.800051 17 6 0 -2.201418 7.296703 8.061926 18 6 0 -0.888164 7.035728 7.764613 19 6 0 3.016108 4.736555 11.211094 20 6 0 0.111774 6.450662 8.664175 21 6 0 -0.089849 6.417357 10.052415 22 6 0 0.857281 5.852925 10.892013 23 6 0 2.034549 5.316104 10.349397 24 6 0 2.251875 5.351108 8.964618 25 6 0 1.295168 5.914848 8.134208 26 6 0 0.062804 9.644539 2.768817 27 6 0 1.203594 9.323566 2.033328 28 6 0 1.350493 9.800576 0.738716 29 6 0 0.394076 10.599763 0.128405 30 6 0 -0.749445 10.926330 0.851615 31 6 0 -0.894093 10.448234 2.145016 32 1 0 4.024331 11.735893 5.972586 33 1 0 0.793082 12.501583 3.462206 34 1 0 0.850102 7.942038 5.352280 35 1 0 -2.242517 8.956698 4.125368 36 1 0 -2.739548 7.104390 8.979595 37 1 0 -0.985675 6.851920 10.484636 38 1 0 0.697501 5.832499 11.965098 39 1 0 3.163853 4.934729 8.549107 40 1 0 1.454586 5.937097 7.061523 41 1 0 1.972574 8.706205 2.480970 42 1 0 0.543274 10.955759 -0.885244 43 1 0 -1.529941 11.547875 0.425553 44 1 0 -0.974900 11.057102 4.874066 45 1 0 -0.276492 10.078916 6.177717 46 1 0 -0.498331 6.482901 3.651046 47 1 0 -2.273692 6.494700 3.601347 48 1 0 -1.346459 7.412721 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893131 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241504 4.796015 0.000000 5 N 5.414207 3.858130 5.491396 2.827830 0.000000 6 N 5.917883 5.159312 6.045346 3.047653 1.349146 7 N 7.604106 5.268616 5.338119 4.416504 2.190414 8 N 2.553794 5.229304 7.394496 2.727038 4.351498 9 N 9.344855 12.619553 13.023634 8.918792 10.073992 10 C 7.198380 5.800416 5.913169 3.990473 2.080810 11 C 6.559015 3.966075 5.036996 3.753292 1.344743 12 C 4.052467 3.005796 5.794368 2.422953 1.442423 13 C 4.016677 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985708 5.900310 2.441652 3.831606 15 C 3.744808 3.802998 5.648889 2.946805 5.025138 16 C 1.735294 4.200166 7.172789 2.922470 4.250486 17 C 1.714943 6.302276 9.520392 4.940307 5.874669 18 C 2.541743 6.310383 8.754559 4.026057 5.293271 19 C 8.184123 11.505266 12.134590 7.885957 9.077240 20 C 3.979970 7.583789 9.424355 4.683586 5.987964 21 C 4.700469 8.667727 10.763029 5.996165 6.959757 22 C 6.075080 9.888220 11.539873 6.874581 7.862203 23 C 6.759610 10.151814 11.112328 6.676528 7.915715 24 C 6.290314 9.249874 9.821355 5.529445 7.076601 25 C 4.973015 7.936107 8.907133 4.400268 6.065425 26 C 5.254804 2.375983 3.627868 2.357660 2.958235 27 C 6.423555 3.626439 2.351181 2.647252 3.572693 28 C 7.602492 4.082157 1.346370 4.033691 4.571823 29 C 7.848441 3.620342 2.355929 4.946531 5.045911 30 C 6.926563 2.346919 3.614125 4.796941 4.628584 31 C 5.593916 1.355657 4.073110 3.684524 3.622352 32 H 7.993149 6.874620 6.524410 4.708022 3.122810 33 H 6.729277 3.345966 4.853506 4.245985 2.133530 34 H 4.077172 4.769233 5.746969 0.978843 3.236528 35 H 2.858949 2.265105 6.244400 3.361204 4.105492 36 H 2.451057 7.214418 10.600125 6.001663 6.793052 37 H 4.426903 8.677656 11.295134 6.499868 7.202835 38 H 6.776671 10.749582 12.580431 7.893365 8.701770 39 H 7.115665 9.692854 9.658216 5.725041 7.416869 40 H 4.911200 7.321505 7.915045 3.567336 5.592957 41 H 6.561676 4.514853 2.593004 2.248520 3.694347 42 H 8.887262 4.508548 2.599744 5.991391 6.008592 43 H 7.368477 2.559787 4.514127 5.766983 5.365381 44 H 4.108768 2.313055 6.128054 3.364909 2.072401 45 H 3.472709 3.844670 6.735630 2.717748 2.046475 46 H 4.221851 4.646618 5.538240 2.604042 5.144143 47 H 3.518553 4.379327 6.626887 3.933247 5.938436 48 H 4.646063 3.475215 4.927561 3.337844 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428511 6.389530 0.000000 9 N 9.081503 11.159276 7.616898 0.000000 10 C 1.321597 1.358164 5.708859 9.847184 0.000000 11 C 2.203400 1.322040 5.621481 11.238803 2.086609 12 C 2.430482 3.595002 3.343614 9.958943 3.466749 13 C 3.268455 4.342348 2.936243 9.932593 4.233654 14 C 4.599275 5.839085 2.466980 10.019225 5.691015 15 C 5.704414 6.833290 3.156343 10.327312 6.707198 16 C 4.710364 6.397651 1.304286 8.879957 5.967924 17 C 5.995955 8.001191 2.305011 7.760186 7.316422 18 C 5.206667 7.320457 1.376170 6.856126 6.510859 19 C 8.152015 10.289293 6.471223 1.163349 9.004599 20 C 5.574115 7.803882 2.454857 5.389471 6.796549 21 C 6.461092 8.718094 3.724408 4.831536 7.647024 22 C 7.173953 9.428401 4.867729 3.509041 8.249370 23 C 7.105604 9.309195 5.075066 2.592284 8.079797 24 C 6.307130 8.456232 4.238823 3.509310 7.275643 25 C 5.491006 7.664857 2.858262 4.832212 6.593782 26 C 3.957304 4.230369 4.394375 11.253222 4.541341 27 C 4.286071 4.257647 5.157089 11.402456 4.592466 28 C 5.350216 4.781209 6.512012 12.711423 5.402500 29 C 6.050866 5.254130 7.185998 13.809725 6.094614 30 C 5.823018 5.227630 6.663085 13.695347 6.055379 31 C 4.846130 4.735488 5.331359 12.482891 5.329138 32 H 2.100622 2.150663 6.334513 9.547363 1.081666 33 H 3.230931 2.150410 6.103768 12.181706 3.146732 34 H 3.242915 4.991497 1.871944 8.084207 4.357470 35 H 5.084453 6.085207 3.317764 10.924895 6.118981 36 H 6.859872 8.892867 3.349003 7.722092 8.169692 37 H 6.823214 9.041312 4.065998 5.637484 8.038981 38 H 7.994295 10.234715 5.828121 3.490079 9.040884 39 H 6.579753 8.605974 4.881072 3.490957 7.420528 40 H 5.109545 7.161742 2.511448 5.648275 6.179803 41 H 4.072298 4.328923 4.902361 10.586836 4.387572 42 H 6.988020 5.959674 8.262317 14.807603 6.902058 43 H 6.628132 5.917560 7.425749 14.614083 6.839475 44 H 3.262658 3.967567 4.052654 10.891568 4.125048 45 H 2.527294 4.201078 2.745481 9.134490 3.762571 46 H 5.591094 6.853022 2.959146 9.580229 6.575724 47 H 6.617683 7.836872 3.472862 10.541549 7.684961 48 H 6.028982 6.810036 4.157530 11.270972 6.880161 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324584 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953150 2.505733 1.501883 2.481030 17 C 7.162686 4.732624 4.781309 3.914690 4.691849 18 C 6.619409 4.331682 4.226573 3.661959 4.345279 19 C 10.280600 8.883287 8.850661 8.888980 9.228016 20 C 7.320910 5.299317 5.225561 4.916103 5.463685 21 C 8.295177 6.323276 6.462107 6.129651 6.763748 22 C 9.166432 7.399295 7.522801 7.323881 7.871964 23 C 9.169172 7.597751 7.555083 7.514610 7.902884 24 C 8.297761 6.772575 6.532898 6.569572 6.831093 25 C 7.331500 5.582446 5.284263 5.209783 5.523494 26 C 3.187095 2.502823 1.520208 2.534757 3.001399 27 C 3.557436 3.558751 2.529378 3.631773 3.688138 28 C 4.185377 4.691567 3.804257 4.784199 4.697698 29 C 4.494170 5.048797 4.347016 5.135732 5.138188 30 C 4.200631 4.366724 3.844402 4.425721 4.666270 31 C 3.551989 3.092129 2.557078 3.118735 3.625108 32 H 3.131238 4.454018 5.157541 6.595791 7.552552 33 H 1.080664 2.847614 3.526471 4.801397 5.821328 34 H 4.364530 2.663457 1.921355 2.472200 3.049016 35 H 4.863105 2.745084 2.170146 1.093045 2.158209 36 H 8.081048 5.685922 5.840131 4.953269 5.697666 37 H 8.534675 6.468515 6.753655 6.299215 7.052494 38 H 9.997854 8.253956 8.482717 8.257845 8.857757 39 H 8.554461 7.242217 6.880403 7.045089 7.164561 40 H 6.798022 5.117192 4.578752 4.582199 4.735993 41 H 3.863599 3.802568 2.722948 3.875166 3.838188 42 H 5.318177 6.093942 5.431337 6.189492 6.109526 43 H 4.864050 5.049454 4.694524 5.099559 5.379666 44 H 2.727912 1.090509 2.193503 2.811179 4.225842 45 H 3.309902 1.091116 2.181705 2.753192 4.188169 46 H 5.988338 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451200 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850545 6.217398 5.715611 10.202076 6.705109 27 C 4.868782 7.214310 6.515925 10.419081 7.308473 28 C 6.129101 8.515565 7.875227 11.751139 8.693057 29 C 6.577133 8.977057 8.523976 12.809304 9.494952 30 C 5.864788 8.201890 7.933824 12.641658 9.044855 31 C 4.514006 6.830159 6.574580 11.406433 7.713092 32 H 6.758580 7.926645 7.031041 8.800524 7.105380 33 H 5.676881 7.564075 7.156317 11.192979 8.008640 34 H 2.412664 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942258 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889205 7.110272 6.236281 9.646872 6.839742 42 H 7.644926 10.048576 9.603941 13.824428 10.567568 43 H 6.510083 8.765702 8.639048 13.542102 9.826072 44 H 3.359323 5.080098 4.953205 9.799765 6.063421 45 H 2.559078 3.872504 3.486169 8.044683 4.415591 46 H 2.756284 4.797775 4.168815 8.517942 5.050221 47 H 2.702939 4.532681 4.420993 9.432990 5.596839 48 H 3.435156 5.726847 5.396893 10.189278 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849429 6.649567 27 C 8.626981 9.520587 9.268616 8.057425 6.989169 28 C 10.013278 10.904891 10.627493 9.395516 8.354355 29 C 10.780199 11.772948 11.622258 10.444064 9.319511 30 C 10.267455 11.363565 11.376868 10.291348 9.073674 31 C 8.911888 10.034647 10.110765 9.076606 7.823994 32 H 7.865006 8.297005 8.020562 7.270443 6.782736 33 H 9.012671 9.970497 10.030242 9.139689 8.091031 34 H 5.029853 5.920565 5.767983 4.661209 3.470836 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174300 8.951577 8.567892 7.305640 6.341108 42 H 11.858766 12.839054 12.658862 11.460856 10.359858 43 H 11.003298 12.152287 12.248398 11.207930 9.956686 44 H 7.008984 8.164315 8.484992 7.726776 6.498039 45 H 5.334336 6.431876 6.740045 6.042485 4.861835 46 H 6.414724 7.393657 7.255674 6.089223 4.861900 47 H 6.811125 7.960445 8.092355 7.110080 5.798260 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507413 5.412360 6.187750 6.973091 7.047600 33 H 3.029322 3.508562 3.876021 3.858802 3.417016 34 H 3.192590 3.612342 4.998953 5.878804 5.632099 35 H 2.761857 4.048073 5.009117 5.062312 4.101972 36 H 7.271815 8.289978 9.586967 10.019022 9.199554 37 H 8.272357 9.073397 10.446780 11.099620 10.461918 38 H 9.975273 10.539627 11.924918 12.764254 12.310576 39 H 8.075306 8.096905 9.379069 10.520099 10.510212 40 H 5.840335 6.067447 7.410478 8.422189 8.265177 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739385 3.977533 4.907894 4.960298 4.030886 45 H 3.453173 4.465105 5.683949 6.108610 5.413793 46 H 3.330039 3.685504 4.786103 5.491261 5.257750 47 H 4.009216 4.748967 5.679630 6.002488 5.433572 48 H 2.665095 3.207627 3.966957 4.283558 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363903 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985364 4.936101 0.000000 35 H 2.822183 7.099967 4.713900 3.478382 0.000000 36 H 7.829334 8.731723 8.488272 5.171523 5.219350 37 H 9.082463 8.325381 9.186795 5.558733 6.815427 38 H 10.966868 9.045887 10.806711 6.942824 8.936761 39 H 9.374329 7.323573 9.420955 4.961557 8.060678 40 H 7.073803 6.435481 7.515660 2.703091 5.604246 41 H 3.371247 5.057677 4.093766 3.176211 4.531421 42 H 3.392062 7.730213 4.620855 6.934217 6.071499 43 H 2.137771 7.852061 3.940464 6.552809 4.572810 44 H 2.797314 5.163314 2.684331 3.641833 2.564975 45 H 4.096401 4.613538 3.793060 2.552804 3.055612 46 H 4.260120 7.310127 6.158567 2.615635 3.063795 47 H 4.433354 8.529829 6.745896 3.862466 2.517341 48 H 3.079646 7.765011 5.621520 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185477 8.732026 9.991630 7.243304 5.377521 42 H 11.087156 12.184144 13.834843 11.494660 9.442911 43 H 9.714903 11.114557 13.068593 11.478568 9.188271 44 H 5.966011 7.011574 8.965274 8.253402 6.074687 45 H 4.771265 5.428259 7.243928 6.627376 4.575195 46 H 5.814012 6.860877 8.424755 6.308679 3.967763 47 H 5.432706 7.011866 8.900496 7.515366 5.117011 48 H 6.732086 8.111646 9.907445 8.018067 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956910 4.509789 0.000000 45 H 4.539666 7.164237 6.067649 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758804 4.400523 47 H 4.916989 6.925739 6.014434 4.911435 4.844904 48 H 3.563083 5.188446 4.586215 4.420223 4.745651 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677344079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133280907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000015 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1314. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000227 -0.000003018 -0.000001908 2 9 -0.000000378 -0.000001668 -0.000000725 3 9 0.000002087 0.000002624 0.000001306 4 8 0.000000689 0.000000536 0.000000744 5 7 -0.000001998 0.000000756 0.000001018 6 7 -0.000002369 0.000001447 0.000001162 7 7 -0.000002848 0.000002392 0.000002052 8 7 0.000000481 -0.000000921 -0.000000690 9 7 0.000000168 0.000001948 0.000001253 10 6 -0.000002682 0.000002215 0.000001932 11 6 -0.000002301 0.000000856 0.000000899 12 6 -0.000001460 -0.000000255 0.000000018 13 6 0.000000095 -0.000000217 -0.000000180 14 6 0.000000796 -0.000001201 -0.000001005 15 6 0.000002306 -0.000001209 -0.000001233 16 6 0.000000437 -0.000001501 -0.000001017 17 6 -0.000000336 -0.000002588 -0.000001490 18 6 0.000000009 -0.000001324 -0.000000965 19 6 -0.000000057 0.000001477 0.000000778 20 6 0.000000021 -0.000000695 -0.000000492 21 6 -0.000000653 -0.000001108 -0.000000428 22 6 -0.000000719 -0.000000369 -0.000000117 23 6 0.000000177 0.000000660 0.000000374 24 6 0.000000819 0.000001088 0.000000625 25 6 0.000000800 0.000000412 0.000000144 26 6 0.000000313 0.000000273 -0.000000087 27 6 0.000001141 0.000001298 0.000000590 28 6 0.000001587 0.000001565 0.000000667 29 6 0.000001090 0.000000880 0.000000337 30 6 0.000000406 -0.000000203 -0.000000209 31 6 0.000000209 -0.000000623 -0.000000287 32 1 -0.000002998 0.000003064 0.000002511 33 1 -0.000002288 0.000000687 0.000000834 34 1 0.000000564 0.000000512 0.000000136 35 1 0.000000348 -0.000001927 -0.000001357 36 1 -0.000000750 -0.000003143 -0.000001892 37 1 -0.000001303 -0.000001903 -0.000000958 38 1 -0.000001245 -0.000000690 -0.000000231 39 1 0.000001368 0.000001945 0.000000968 40 1 0.000001347 0.000000701 0.000000209 41 1 0.000001437 0.000001874 0.000000866 42 1 0.000001374 0.000001152 0.000000454 43 1 0.000000167 -0.000000809 -0.000000552 44 1 -0.000001906 -0.000000990 -0.000000367 45 1 -0.000001740 -0.000000712 -0.000000152 46 1 0.000002697 -0.000000425 -0.000000758 47 1 0.000002731 -0.000001902 -0.000001704 48 1 0.000002593 -0.000000963 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000709 RMS 0.000000091 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= -1.05D-11 DEPred=-1.47D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.03322444D-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= 2.44355849D-03 Skip linear search -- no minimum in search direction. 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 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.704531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984248 6.706258 2 9 0 -2.014385 10.796721 2.824225 3 9 0 2.463622 9.476468 0.054180 4 8 0 1.049207 8.394199 4.507265 5 7 0 1.083070 11.159938 5.095576 6 7 0 2.108599 10.875451 5.924764 7 7 0 2.701075 12.489787 4.454114 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815005 4.264363 11.912644 10 6 0 3.051118 11.699770 5.501947 11 6 0 1.454292 12.114812 4.224518 12 6 0 -0.144479 10.404089 5.144573 13 6 0 -0.084109 9.167655 4.204789 14 6 0 -1.387658 8.321991 4.372561 15 6 0 -1.376610 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061920 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736571 11.211095 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857275 5.852917 10.892010 23 6 0 2.034553 5.316116 10.349397 24 6 0 2.251889 5.351138 8.964620 25 6 0 1.295181 5.914874 8.134209 26 6 0 0.062799 9.644540 2.768811 27 6 0 1.203583 9.323562 2.033314 28 6 0 1.350474 9.800570 0.738700 29 6 0 0.394055 10.599760 0.128395 30 6 0 -0.749459 10.926332 0.851614 31 6 0 -0.894099 10.448237 2.145016 32 1 0 4.024321 11.735873 5.972662 33 1 0 0.793145 12.501549 3.462184 34 1 0 0.850102 7.942044 5.352279 35 1 0 -2.242516 8.956703 4.125365 36 1 0 -2.739551 7.104380 8.979587 37 1 0 -0.985691 6.851892 10.484631 38 1 0 0.697487 5.832478 11.965094 39 1 0 3.163875 4.934775 8.549111 40 1 0 1.454607 5.937135 7.061525 41 1 0 1.972564 8.706199 2.480950 42 1 0 0.543246 10.955755 -0.885255 43 1 0 -1.529957 11.547879 0.425557 44 1 0 -0.974891 11.057113 4.874049 45 1 0 -0.276507 10.078921 6.177708 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412723 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241501 4.796024 0.000000 5 N 5.414207 3.858133 5.491418 2.827820 0.000000 6 N 5.917864 5.159316 6.045408 3.047659 1.349146 7 N 7.604107 5.268641 5.338155 4.416484 2.190414 8 N 2.553794 5.229295 7.394499 2.727036 4.351483 9 N 9.344855 12.619543 13.023650 8.918791 10.073968 10 C 7.198366 5.800432 5.913238 3.990468 2.080810 11 C 6.559025 3.966095 5.036996 3.753265 1.344743 12 C 4.052473 3.005782 5.794374 2.422953 1.442423 13 C 4.016680 2.878503 4.879944 1.405037 2.474874 14 C 2.853982 2.985703 5.900305 2.441653 3.831604 15 C 3.744803 3.802999 5.648881 2.946808 5.025138 16 C 1.735294 4.200158 7.172788 2.922469 4.250477 17 C 1.714943 6.302268 9.520394 4.940308 5.874664 18 C 2.541743 6.310375 8.754564 4.026056 5.293258 19 C 8.184123 11.505256 12.134605 7.885956 9.077217 20 C 3.979970 7.583781 9.424363 4.683585 5.987947 21 C 4.700469 8.667723 10.763044 5.996170 6.959752 22 C 6.075079 9.888215 11.539890 6.874585 7.862195 23 C 6.759611 10.151805 11.112341 6.676526 7.915693 24 C 6.290315 9.249861 9.821361 5.529438 7.076567 25 C 4.973016 7.936095 8.907137 4.400259 6.065392 26 C 5.254803 2.375982 3.627868 2.357663 2.958246 27 C 6.423555 3.626439 2.351181 2.647260 3.572709 28 C 7.602489 4.082157 1.346369 4.033699 4.571843 29 C 7.848436 3.620342 2.355929 4.946537 5.045931 30 C 6.926557 2.346919 3.614125 4.796945 4.628601 31 C 5.593912 1.355657 4.073110 3.684526 3.622364 32 H 7.993126 6.874638 6.524502 4.708023 3.122810 33 H 6.729301 3.345991 4.853464 4.245949 2.133529 34 H 4.077171 4.769227 5.746978 0.978843 3.236511 35 H 2.858949 2.265099 6.244393 3.361204 4.105493 36 H 2.451056 7.214411 10.600128 6.001664 6.793049 37 H 4.426902 8.677655 11.295153 6.499878 7.202842 38 H 6.776670 10.749579 12.580452 7.893372 8.701768 39 H 7.115666 9.692838 9.658219 5.725029 7.416826 40 H 4.911202 7.321489 7.915042 3.567318 5.592912 41 H 6.561678 4.514852 2.593004 2.248530 3.694361 42 H 8.887256 4.508549 2.599745 5.991397 6.008614 43 H 7.368470 2.559788 4.514127 5.766985 5.365397 44 H 4.108790 2.313035 6.128047 3.364909 2.072402 45 H 3.472704 3.844646 6.735641 2.717753 2.046474 46 H 4.221845 4.646619 5.538235 2.604046 5.144140 47 H 3.518544 4.379327 6.626876 3.933249 5.938434 48 H 4.646059 3.475221 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428485 6.389504 0.000000 9 N 9.081466 11.159216 7.616898 0.000000 10 C 1.321597 1.358164 5.708829 9.847124 0.000000 11 C 2.203400 1.322040 5.621463 11.238764 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268463 4.342347 2.936242 9.932593 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707203 16 C 4.710346 6.397640 1.304286 8.879957 5.967906 17 C 5.995928 8.001180 2.305011 7.760186 7.316396 18 C 5.206637 7.320433 1.376170 6.856126 6.510825 19 C 8.151977 10.289237 6.471223 1.163349 9.004540 20 C 5.574080 7.803846 2.454857 5.389471 6.796505 21 C 6.461066 8.718071 3.724410 4.831536 7.646990 22 C 7.173925 9.428369 4.867730 3.509041 8.249329 23 C 7.105565 9.309144 5.075066 2.592284 8.079741 24 C 6.307083 8.456166 4.238822 3.509310 7.275576 25 C 5.490958 7.664797 2.858261 4.832212 6.593720 26 C 3.957332 4.230387 4.394374 11.253224 4.541371 27 C 4.286117 4.257669 5.157091 11.402464 4.592512 28 C 5.350269 4.781246 6.512013 12.711433 5.402561 29 C 6.050914 5.254178 7.185997 13.809731 6.094675 30 C 5.823052 5.227675 6.663081 13.695348 6.055426 31 C 4.846153 4.735519 5.331355 12.482889 5.329171 32 H 2.100622 2.150663 6.334479 9.547286 1.081666 33 H 3.230931 2.150410 6.103756 12.181673 3.146732 34 H 3.242904 4.991469 1.871942 8.084206 4.357450 35 H 5.084450 6.085216 3.317764 10.924895 6.118983 36 H 6.859845 8.892857 3.349004 7.722093 8.169665 37 H 6.823198 9.041307 4.066001 5.637483 8.038961 38 H 7.994272 10.234693 5.828123 3.490079 9.040850 39 H 6.579699 8.605893 4.881070 3.490957 7.420450 40 H 5.109491 7.161670 2.511446 5.648274 6.179733 41 H 4.072348 4.328931 4.902366 10.586848 4.387615 42 H 6.988071 5.959727 8.262316 14.807612 6.902125 43 H 6.628161 5.917609 7.425744 14.614082 6.839521 44 H 3.262654 3.967572 4.052663 10.891574 4.125047 45 H 2.527285 4.201077 2.745477 9.134498 3.762565 46 H 5.591099 6.853014 2.959149 9.580234 6.575725 47 H 6.617682 7.836872 3.472865 10.541554 7.684961 48 H 6.028995 6.810045 4.157532 11.270976 6.880176 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544922 1.562862 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413822 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732630 4.781312 3.914690 4.691845 18 C 6.619397 4.331685 4.226574 3.661960 4.345279 19 C 10.280564 8.883287 8.850662 8.888981 9.228019 20 C 7.320889 5.299319 5.225562 4.916104 5.463686 21 C 8.295171 6.323289 6.462114 6.129654 6.763748 22 C 9.166418 7.399305 7.522807 7.323883 7.871965 23 C 9.169139 7.597752 7.555084 7.514611 7.902887 24 C 8.297712 6.772567 6.532893 6.569572 6.831098 25 C 7.331456 5.582437 5.284257 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557431 3.558756 2.529379 3.631770 3.688132 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494186 5.048796 4.347016 5.135726 5.138182 30 C 4.200653 4.366719 3.844401 4.425716 4.666267 31 C 3.552006 3.092122 2.557076 3.118731 3.625107 32 H 3.131238 4.454018 5.157550 6.595789 7.552559 33 H 1.080664 2.847615 3.526456 4.801396 5.821318 34 H 4.364502 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745081 2.170145 1.093045 2.158209 36 H 8.081053 5.685931 5.840134 4.953269 5.697660 37 H 8.534686 6.468536 6.753667 6.299219 7.052492 38 H 9.997849 8.253971 8.482726 8.257848 8.857757 39 H 8.554398 7.242201 6.880393 7.045087 7.164569 40 H 6.797964 5.117173 4.578739 4.582198 4.736002 41 H 3.863584 3.802576 2.722951 3.875165 3.838182 42 H 5.318195 6.093942 5.431337 6.189486 6.109519 43 H 4.864078 5.049447 4.694522 5.099554 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753182 4.188163 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214312 6.515928 10.419089 7.308478 28 C 6.129099 8.515566 7.875229 11.751149 8.693062 29 C 6.577129 8.977055 8.523975 12.809310 9.494953 30 C 5.864782 8.201886 7.933822 12.641658 9.044853 31 C 4.514002 6.830156 6.574577 11.406431 7.713089 32 H 6.758559 7.926608 7.030997 8.800449 7.105324 33 H 5.676883 7.564090 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409763 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110278 6.236287 9.646884 6.839751 42 H 7.644922 10.048573 9.603941 13.824435 10.567570 43 H 6.510077 8.765696 8.639044 13.542101 9.826069 44 H 3.359335 5.080119 4.953220 9.799772 6.063433 45 H 2.559069 3.872506 3.486171 8.044690 4.415596 46 H 2.756284 4.797770 4.168815 8.517946 5.050222 47 H 2.702938 4.532674 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967993 8.999665 8.949209 7.849425 6.649562 27 C 8.626992 9.520599 9.268623 8.057426 6.989168 28 C 10.013290 10.904904 10.627502 9.395518 8.354355 29 C 10.780206 11.772956 11.622263 10.444063 9.319509 30 C 10.267458 11.363569 11.376868 10.291344 9.073669 31 C 8.911890 10.034649 10.110763 9.076600 7.823986 32 H 7.864957 8.296948 8.020490 7.270363 6.782664 33 H 9.012676 9.970494 10.030217 9.139646 8.090992 34 H 5.029858 5.920569 5.767982 4.661203 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174316 8.951593 8.567903 7.305644 6.341110 42 H 11.858774 12.839064 12.658868 11.460857 10.359856 43 H 11.003299 12.152288 12.248396 11.207924 9.956680 44 H 7.009006 8.164334 8.485001 7.726775 6.498039 45 H 5.334351 6.431891 6.740052 6.042483 4.861830 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507449 5.412419 6.187828 6.973166 7.047657 33 H 3.029303 3.508524 3.875986 3.858785 3.417018 34 H 3.192592 3.612349 4.998960 5.878809 5.632100 35 H 2.761854 4.048068 5.009110 5.062303 4.101963 36 H 7.271816 8.289981 9.586968 10.019020 9.199550 37 H 8.272369 9.073413 10.446796 11.099632 10.461925 38 H 9.975283 10.539642 11.924935 12.764266 12.310582 39 H 8.075297 8.096901 9.379068 10.520096 10.510205 40 H 5.840323 6.067439 7.410472 8.422181 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739378 3.977528 4.907885 4.960284 4.030869 45 H 3.453171 4.465113 5.683956 6.108609 5.413785 46 H 3.330038 3.685500 4.786100 5.491259 5.257750 47 H 4.009213 4.748960 5.679622 6.002480 5.433567 48 H 2.665093 3.207619 3.966947 4.283551 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363941 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985346 4.936070 0.000000 35 H 2.822177 7.099968 4.713913 3.478381 0.000000 36 H 7.829331 8.731683 8.488292 5.171523 5.219350 37 H 9.082470 8.325344 9.186819 5.558741 6.815431 38 H 10.966873 9.045835 10.806717 6.942830 8.936764 39 H 9.374319 7.323483 9.420895 4.961547 8.060676 40 H 7.073791 6.435404 7.515606 2.703075 5.604244 41 H 3.371247 5.057735 4.093719 3.176221 4.531418 42 H 3.392061 7.730297 4.620840 6.934222 6.071490 43 H 2.137772 7.852115 3.940481 6.552809 4.572801 44 H 2.797298 5.163312 2.684345 3.641835 2.564980 45 H 4.096391 4.613530 3.793067 2.552807 3.055597 46 H 4.260120 7.310132 6.158547 2.615642 3.063795 47 H 4.433351 8.529830 6.745892 3.862469 2.517341 48 H 3.079646 7.765031 5.621510 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732046 9.991650 7.243303 5.377515 42 H 11.087152 12.184155 13.834855 11.494658 9.442905 43 H 9.714897 11.114562 13.068597 11.478560 9.188261 44 H 5.966034 7.011607 8.965299 8.253393 6.074677 45 H 4.771268 5.428281 7.243948 6.627369 4.575181 46 H 5.814006 6.860874 8.424755 6.308688 3.967775 47 H 5.432697 7.011857 8.900491 7.515379 5.117026 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956895 4.509770 0.000000 45 H 4.539681 7.164236 6.067636 1.773169 0.000000 46 H 3.523847 6.455176 6.092782 4.758809 4.400522 47 H 4.916982 6.925730 6.014430 4.911440 4.844895 48 H 3.563074 5.188437 4.586214 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678365975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134303080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000186 -0.000003014 -0.000001851 2 9 -0.000000659 -0.000001497 -0.000001137 3 9 0.000002133 0.000002641 0.000001294 4 8 0.000000565 0.000000989 -0.000000051 5 7 -0.000002102 0.000000630 0.000000544 6 7 -0.000002088 0.000001405 0.000001547 7 7 -0.000002832 0.000001879 0.000001709 8 7 0.000000409 -0.000000847 -0.000000623 9 7 0.000000128 0.000001960 0.000001249 10 6 -0.000002749 0.000002410 0.000001941 11 6 -0.000002423 0.000001490 0.000001418 12 6 -0.000001399 -0.000000485 0.000000037 13 6 0.000000154 -0.000000117 -0.000000058 14 6 0.000000724 -0.000001397 -0.000000909 15 6 0.000002282 -0.000001081 -0.000001046 16 6 0.000000268 -0.000001753 -0.000001208 17 6 -0.000000410 -0.000002503 -0.000001633 18 6 -0.000000002 -0.000001460 -0.000000781 19 6 0.000000026 0.000001458 0.000000750 20 6 0.000000040 -0.000000659 -0.000000387 21 6 -0.000000718 -0.000001031 -0.000000624 22 6 -0.000000476 -0.000000472 -0.000000183 23 6 0.000000050 0.000000690 0.000000550 24 6 0.000000767 0.000001079 0.000000648 25 6 0.000000782 0.000000378 0.000000107 26 6 0.000000723 0.000000072 0.000000155 27 6 0.000001219 0.000001216 0.000000587 28 6 0.000001333 0.000001615 0.000000809 29 6 0.000001157 0.000000839 0.000000378 30 6 0.000000512 -0.000000232 -0.000000238 31 6 0.000000107 -0.000000430 -0.000000485 32 1 -0.000003013 0.000003032 0.000002458 33 1 -0.000002299 0.000000696 0.000000890 34 1 0.000000531 0.000000398 0.000000242 35 1 0.000000363 -0.000002045 -0.000001290 36 1 -0.000000645 -0.000003147 -0.000001864 37 1 -0.000001306 -0.000001863 -0.000000982 38 1 -0.000001232 -0.000000671 -0.000000230 39 1 0.000001353 0.000001926 0.000000988 40 1 0.000001305 0.000000712 0.000000195 41 1 0.000001477 0.000001809 0.000000969 42 1 0.000001357 0.000001138 0.000000522 43 1 0.000000145 -0.000000819 -0.000000538 44 1 -0.000001749 -0.000001053 -0.000000265 45 1 -0.000001669 -0.000000542 -0.000000021 46 1 0.000002724 -0.000000436 -0.000000765 47 1 0.000002723 -0.000001956 -0.000001736 48 1 0.000002599 -0.000000953 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000808 RMS 0.000000104 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.05D-11 DEPred=-1.70D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.31021309D-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= 2.44355825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63026 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93028 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87348 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 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0.00001 -0.01004 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00001 0.00001 -3.05383 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58915 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00002 0.00002 1.47955 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65990 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12922 D22 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D24 0.00668 -0.00000 0.00000 -0.00001 -0.00001 0.00668 D25 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00011 D121 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000026 0.000004 NO Predicted change in Energy=-2.114084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984255 6.706266 2 9 0 -2.014386 10.796714 2.824214 3 9 0 2.463651 9.476479 0.054207 4 8 0 1.049205 8.394196 4.507269 5 7 0 1.083061 11.159948 5.095567 6 7 0 2.108616 10.875458 5.924721 7 7 0 2.701035 12.489823 4.454079 8 7 0 -0.529426 7.361496 6.476582 9 7 0 3.814998 4.264341 11.912641 10 6 0 3.051116 11.699792 5.501889 11 6 0 1.454248 12.114843 4.224516 12 6 0 -0.144478 10.404085 5.144581 13 6 0 -0.084109 9.167652 4.204795 14 6 0 -1.387659 8.321987 4.372566 15 6 0 -1.376608 7.099724 3.447348 16 6 0 -1.519676 7.874207 5.800052 17 6 0 -2.201418 7.296704 8.061927 18 6 0 -0.888164 7.035727 7.764613 19 6 0 3.016107 4.736552 11.211093 20 6 0 0.111774 6.450662 8.664175 21 6 0 -0.089848 6.417357 10.052415 22 6 0 0.857281 5.852925 10.892014 23 6 0 2.034548 5.316102 10.349397 24 6 0 2.251874 5.351106 8.964618 25 6 0 1.295167 5.914846 8.134208 26 6 0 0.062804 9.644539 2.768818 27 6 0 1.203595 9.323566 2.033330 28 6 0 1.350495 9.800577 0.738718 29 6 0 0.394079 10.599763 0.128406 30 6 0 -0.749443 10.926330 0.851615 31 6 0 -0.894092 10.448234 2.145016 32 1 0 4.024333 11.735897 5.972576 33 1 0 0.793074 12.501587 3.462208 34 1 0 0.850101 7.942037 5.352280 35 1 0 -2.242517 8.956698 4.125368 36 1 0 -2.739548 7.104391 8.979596 37 1 0 -0.985674 6.851921 10.484637 38 1 0 0.697502 5.832500 11.965099 39 1 0 3.163851 4.934726 8.549106 40 1 0 1.454585 5.937094 7.061523 41 1 0 1.972575 8.706206 2.480973 42 1 0 0.543278 10.955759 -0.885243 43 1 0 -1.529939 11.547875 0.425552 44 1 0 -0.974901 11.057101 4.874068 45 1 0 -0.276490 10.078916 6.177718 46 1 0 -0.498331 6.482901 3.651047 47 1 0 -2.273692 6.494699 3.601348 48 1 0 -1.346459 7.412721 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241505 4.796014 0.000000 5 N 5.414207 3.858129 5.491393 2.827831 0.000000 6 N 5.917885 5.159311 6.045339 3.047653 1.349146 7 N 7.604107 5.268612 5.338114 4.416507 2.190414 8 N 2.553794 5.229305 7.394495 2.727039 4.351501 9 N 9.344855 12.619554 13.023632 8.918792 10.073995 10 C 7.198382 5.800414 5.913161 3.990474 2.080810 11 C 6.559013 3.966072 5.036996 3.753295 1.344743 12 C 4.052466 3.005798 5.794368 2.422953 1.442423 13 C 4.016677 2.878509 4.879942 1.405037 2.474874 14 C 2.853982 2.985709 5.900310 2.441652 3.831607 15 C 3.744809 3.802999 5.648890 2.946805 5.025139 16 C 1.735294 4.200167 7.172789 2.922470 4.250487 17 C 1.714943 6.302277 9.520392 4.940307 5.874670 18 C 2.541743 6.310384 8.754559 4.026057 5.293273 19 C 8.184122 11.505267 12.134588 7.885957 9.077243 20 C 3.979970 7.583791 9.424354 4.683586 5.987967 21 C 4.700469 8.667729 10.763027 5.996164 6.959759 22 C 6.075080 9.888222 11.539871 6.874581 7.862206 23 C 6.759610 10.151816 11.112327 6.676528 7.915719 24 C 6.290314 9.249876 9.821353 5.529446 7.076605 25 C 4.973015 7.936109 8.907132 4.400268 6.065429 26 C 5.254804 2.375983 3.627868 2.357659 2.958233 27 C 6.423555 3.626440 2.351181 2.647251 3.572691 28 C 7.602492 4.082157 1.346370 4.033690 4.571820 29 C 7.848442 3.620342 2.355929 4.946530 5.045908 30 C 6.926564 2.346918 3.614125 4.796941 4.628582 31 C 5.593916 1.355657 4.073110 3.684524 3.622350 32 H 7.993152 6.874618 6.524399 4.708022 3.122810 33 H 6.729274 3.345962 4.853511 4.245989 2.133530 34 H 4.077171 4.769234 5.746967 0.978843 3.236530 35 H 2.858949 2.265106 6.244401 3.361204 4.105492 36 H 2.451057 7.214419 10.600125 6.001663 6.793053 37 H 4.426903 8.677657 11.295133 6.499868 7.202836 38 H 6.776671 10.749583 12.580429 7.893365 8.701772 39 H 7.115665 9.692855 9.658215 5.725042 7.416874 40 H 4.911200 7.321506 7.915045 3.567337 5.592961 41 H 6.561676 4.514853 2.593004 2.248519 3.694345 42 H 8.887263 4.508548 2.599744 5.991390 6.008589 43 H 7.368478 2.559787 4.514126 5.766982 5.365379 44 H 4.108766 2.313057 6.128055 3.364909 2.072401 45 H 3.472710 3.844673 6.735628 2.717747 2.046475 46 H 4.221852 4.646618 5.538240 2.604042 5.144143 47 H 3.518554 4.379328 6.626888 3.933246 5.938436 48 H 4.646064 3.475215 4.927562 3.337844 5.216124 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428515 6.389533 0.000000 9 N 9.081508 11.159283 7.616897 0.000000 10 C 1.321597 1.358164 5.708863 9.847192 0.000000 11 C 2.203400 1.322040 5.621483 11.238808 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466749 13 C 3.268454 4.342348 2.936243 9.932593 4.233654 14 C 4.599276 5.839085 2.466980 10.019225 5.691016 15 C 5.704414 6.833290 3.156343 10.327311 6.707198 16 C 4.710367 6.397652 1.304286 8.879956 5.967926 17 C 5.995959 8.001193 2.305011 7.760186 7.316426 18 C 5.206672 7.320461 1.376170 6.856125 6.510864 19 C 8.152020 10.289301 6.471223 1.163349 9.004607 20 C 5.574120 7.803887 2.454857 5.389471 6.796555 21 C 6.461097 8.718098 3.724408 4.831536 7.647030 22 C 7.173958 9.428406 4.867729 3.509040 8.249377 23 C 7.105609 9.309202 5.075066 2.592284 8.079805 24 C 6.307136 8.456240 4.238823 3.509309 7.275652 25 C 5.491011 7.664864 2.858262 4.832212 6.593790 26 C 3.957301 4.230367 4.394375 11.253221 4.541337 27 C 4.286066 4.257645 5.157089 11.402455 4.592460 28 C 5.350210 4.781204 6.512012 12.711421 5.402493 29 C 6.050861 5.254124 7.185999 13.809724 6.094607 30 C 5.823014 5.227624 6.663085 13.695346 6.055373 31 C 4.846127 4.735483 5.331360 12.482891 5.329133 32 H 2.100622 2.150663 6.334518 9.547374 1.081666 33 H 3.230931 2.150410 6.103769 12.181710 3.146732 34 H 3.242916 4.991500 1.871945 8.084206 4.357473 35 H 5.084454 6.085206 3.317764 10.924894 6.118980 36 H 6.859876 8.892869 3.349003 7.722092 8.169697 37 H 6.823219 9.041315 4.065998 5.637483 8.038987 38 H 7.994300 10.234721 5.828121 3.490079 9.040890 39 H 6.579758 8.605983 4.881072 3.490956 7.420537 40 H 5.109551 7.161749 2.511448 5.648274 6.179811 41 H 4.072293 4.328922 4.902361 10.586834 4.387568 42 H 6.988014 5.959667 8.262317 14.807602 6.902050 43 H 6.628128 5.917553 7.425749 14.614083 6.839469 44 H 3.262659 3.967567 4.052653 10.891567 4.125048 45 H 2.527294 4.201078 2.745481 9.134489 3.762571 46 H 5.591094 6.853022 2.959146 9.580228 6.575724 47 H 6.617684 7.836872 3.472862 10.541548 7.684961 48 H 6.028981 6.810035 4.157529 11.270971 6.880159 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324585 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811123 3.913764 2.553548 1.532996 0.000000 16 C 5.413828 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732623 4.781309 3.914690 4.691850 18 C 6.619411 4.331682 4.226573 3.661959 4.345279 19 C 10.280605 8.883287 8.850661 8.888979 9.228015 20 C 7.320913 5.299317 5.225561 4.916103 5.463685 21 C 8.295179 6.323276 6.462107 6.129651 6.763748 22 C 9.166435 7.399294 7.522801 7.323881 7.871964 23 C 9.169177 7.597752 7.555083 7.514610 7.902884 24 C 8.297766 6.772576 6.532899 6.569572 6.831092 25 C 7.331505 5.582447 5.284264 5.209783 5.523493 26 C 3.187094 2.502823 1.520208 2.534757 3.001399 27 C 3.557436 3.558751 2.529377 3.631773 3.688138 28 C 4.185377 4.691566 3.804256 4.784199 4.697698 29 C 4.494167 5.048797 4.347016 5.135732 5.138189 30 C 4.200628 4.366724 3.844402 4.425722 4.666271 31 C 3.551986 3.092129 2.557078 3.118735 3.625108 32 H 3.131238 4.454018 5.157540 6.595791 7.552551 33 H 1.080664 2.847613 3.526472 4.801396 5.821329 34 H 4.364534 2.663457 1.921355 2.472200 3.049015 35 H 4.863104 2.745085 2.170146 1.093045 2.158209 36 H 8.081048 5.685922 5.840131 4.953269 5.697666 37 H 8.534675 6.468514 6.753655 6.299214 7.052494 38 H 9.997856 8.253955 8.482716 8.257845 8.857757 39 H 8.554468 7.242218 6.880404 7.045089 7.164560 40 H 6.798028 5.117193 4.578753 4.582199 4.735992 41 H 3.863601 3.802567 2.722948 3.875167 3.838188 42 H 5.318174 6.093942 5.431337 6.189493 6.109526 43 H 4.864046 5.049455 4.694524 5.099560 5.379666 44 H 2.727911 1.090509 2.193503 2.811178 4.225841 45 H 3.309902 1.091116 2.181705 2.753193 4.188170 46 H 5.988339 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711519 3.507577 2.172282 1.092946 48 H 5.768981 4.233591 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850545 6.217398 5.715611 10.202075 6.705109 27 C 4.868782 7.214310 6.515924 10.419080 7.308472 28 C 6.129101 8.515565 7.875226 11.751138 8.693056 29 C 6.577133 8.977057 8.523976 12.809302 9.494951 30 C 5.864788 8.201891 7.933825 12.641657 9.044855 31 C 4.514007 6.830159 6.574581 11.406433 7.713092 32 H 6.758583 7.926651 7.031047 8.800534 7.105388 33 H 5.676881 7.564074 7.156318 11.192983 8.008641 34 H 2.412664 4.131635 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215517 6.611641 2.942258 37 H 4.824476 2.746887 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889205 7.110271 6.236280 9.646870 6.839741 42 H 7.644927 10.048576 9.603941 13.824426 10.567568 43 H 6.510083 8.765703 8.639049 13.542102 9.826073 44 H 3.359322 5.080096 4.953203 9.799763 6.063420 45 H 2.559079 3.872505 3.486169 8.044681 4.415591 46 H 2.756284 4.797775 4.168815 8.517940 5.050221 47 H 2.702939 4.532681 4.420993 9.432989 5.596839 48 H 3.435155 5.726847 5.396893 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967986 8.999658 8.949208 7.849429 6.649567 27 C 8.626980 9.520586 9.268615 8.057424 6.989168 28 C 10.013277 10.904890 10.627492 9.395515 8.354354 29 C 10.780198 11.772947 11.622258 10.444063 9.319511 30 C 10.267455 11.363565 11.376868 10.291348 9.073674 31 C 8.911888 10.034647 10.110766 9.076607 7.823994 32 H 7.865014 8.297014 8.020572 7.270453 6.782745 33 H 9.012672 9.970499 10.030246 9.139694 8.091035 34 H 5.029853 5.920565 5.767983 4.661210 3.470837 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174299 8.951575 8.567890 7.305639 6.341107 42 H 11.858765 12.839053 12.658861 11.460856 10.359857 43 H 11.003298 12.152288 12.248398 11.207930 9.956687 44 H 7.008982 8.164313 8.484991 7.726775 6.498039 45 H 5.334335 6.431875 6.740044 6.042485 4.861835 46 H 6.414724 7.393657 7.255673 6.089223 4.861899 47 H 6.811125 7.960444 8.092354 7.110079 5.798259 48 H 7.818085 8.910452 8.888917 7.764445 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507408 5.412353 6.187741 6.973081 7.047593 33 H 3.029324 3.508566 3.876025 3.858804 3.417015 34 H 3.192590 3.612342 4.998952 5.878803 5.632099 35 H 2.761858 4.048074 5.009118 5.062313 4.101973 36 H 7.271815 8.289977 9.586967 10.019023 9.199555 37 H 8.272357 9.073396 10.446779 11.099620 10.461918 38 H 9.975272 10.539625 11.924917 12.764253 12.310576 39 H 8.075306 8.096905 9.379068 10.520099 10.510212 40 H 5.840335 6.067447 7.410478 8.422189 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739387 3.977534 4.907895 4.960300 4.030888 45 H 3.453173 4.465104 5.683949 6.108611 5.413794 46 H 3.330039 3.685504 4.786103 5.491261 5.257750 47 H 4.009216 4.748967 5.679631 6.002489 5.433573 48 H 2.665096 3.207628 3.966958 4.283559 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363898 0.000000 33 H 2.966106 4.162843 0.000000 34 H 4.428293 4.985367 4.936104 0.000000 35 H 2.822184 7.099966 4.713898 3.478382 0.000000 36 H 7.829335 8.731729 8.488270 5.171523 5.219350 37 H 9.082463 8.325388 9.186794 5.558733 6.815427 38 H 10.966868 9.045896 10.806711 6.942824 8.936761 39 H 9.374329 7.323583 9.420961 4.961558 8.060678 40 H 7.073804 6.435489 7.515666 2.703092 5.604246 41 H 3.371247 5.057671 4.093771 3.176210 4.531421 42 H 3.392062 7.730203 4.620856 6.934217 6.071501 43 H 2.137771 7.852054 3.940461 6.552809 4.572811 44 H 2.797316 5.163314 2.684330 3.641832 2.564975 45 H 4.096403 4.613539 3.793060 2.552803 3.055614 46 H 4.260120 7.310127 6.158569 2.615635 3.063795 47 H 4.433354 8.529829 6.745896 3.862465 2.517341 48 H 3.079646 7.765009 5.621521 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304196 4.963918 4.307885 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185476 8.732024 9.991628 7.243304 5.377521 42 H 11.087156 12.184143 13.834842 11.494659 9.442911 43 H 9.714905 11.114558 13.068593 11.478568 9.188272 44 H 5.966009 7.011572 8.965272 8.253402 6.074687 45 H 4.771265 5.428258 7.243927 6.627376 4.575195 46 H 5.814013 6.860878 8.424755 6.308678 3.967762 47 H 5.432706 7.011866 8.900496 7.515365 5.117009 48 H 6.732086 8.111647 9.907444 8.018066 5.634621 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956912 4.509792 0.000000 45 H 4.539664 7.164237 6.067651 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758803 4.400523 47 H 4.916989 6.925740 6.014435 4.911434 4.844905 48 H 3.563084 5.188446 4.586215 4.420223 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677229477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133166279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000227 -0.000003022 -0.000001913 2 9 -0.000000330 -0.000001697 -0.000000677 3 9 0.000002089 0.000002622 0.000001301 4 8 0.000000706 0.000000481 0.000000833 5 7 -0.000002027 0.000000773 0.000001081 6 7 -0.000002375 0.000001440 0.000001100 7 7 -0.000002837 0.000002439 0.000002112 8 7 0.000000496 -0.000000934 -0.000000695 9 7 0.000000161 0.000001953 0.000001242 10 6 -0.000002674 0.000002215 0.000001928 11 6 -0.000002270 0.000000778 0.000000841 12 6 -0.000001476 -0.000000238 0.000000010 13 6 0.000000101 -0.000000217 -0.000000202 14 6 0.000000804 -0.000001180 -0.000001013 15 6 0.000002310 -0.000001217 -0.000001249 16 6 0.000000440 -0.000001474 -0.000000986 17 6 -0.000000329 -0.000002591 -0.000001490 18 6 0.000000010 -0.000001314 -0.000000973 19 6 0.000000032 0.000001422 0.000000868 20 6 0.000000015 -0.000000695 -0.000000504 21 6 -0.000000673 -0.000001099 -0.000000417 22 6 -0.000000806 -0.000000326 -0.000000096 23 6 0.000000188 0.000000656 0.000000360 24 6 0.000000822 0.000001097 0.000000542 25 6 0.000000795 0.000000419 0.000000121 26 6 0.000000253 0.000000302 -0.000000120 27 6 0.000001140 0.000001307 0.000000586 28 6 0.000001615 0.000001553 0.000000667 29 6 0.000001082 0.000000890 0.000000322 30 6 0.000000394 -0.000000200 -0.000000203 31 6 0.000000205 -0.000000644 -0.000000248 32 1 -0.000002999 0.000003068 0.000002515 33 1 -0.000002297 0.000000688 0.000000821 34 1 0.000000574 0.000000513 0.000000138 35 1 0.000000344 -0.000001908 -0.000001369 36 1 -0.000000754 -0.000003142 -0.000001895 37 1 -0.000001296 -0.000001909 -0.000000961 38 1 -0.000001249 -0.000000691 -0.000000216 39 1 0.000001380 0.000001941 0.000000960 40 1 0.000001347 0.000000701 0.000000218 41 1 0.000001429 0.000001884 0.000000853 42 1 0.000001376 0.000001155 0.000000444 43 1 0.000000167 -0.000000807 -0.000000553 44 1 -0.000001929 -0.000000981 -0.000000387 45 1 -0.000001747 -0.000000727 -0.000000166 46 1 0.000002694 -0.000000424 -0.000000758 47 1 0.000002731 -0.000001898 -0.000001702 48 1 0.000002593 -0.000000964 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000909 RMS 0.000000115 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -4.55D-13 DEPred=-2.11D-11 R= 2.15D-02 Trust test= 2.15D-02 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.61940516D-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= 2.44355851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63026 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.497551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984248 6.706258 2 9 0 -2.014385 10.796721 2.824226 3 9 0 2.463620 9.476468 0.054177 4 8 0 1.049207 8.394200 4.507265 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108597 10.875451 5.924767 7 7 0 2.701078 12.489785 4.454117 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815005 4.264364 11.912644 10 6 0 3.051118 11.699769 5.501951 11 6 0 1.454295 12.114810 4.224518 12 6 0 -0.144479 10.404089 5.144572 13 6 0 -0.084108 9.167655 4.204788 14 6 0 -1.387658 8.321991 4.372561 15 6 0 -1.376610 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296699 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736572 11.211095 20 6 0 0.111776 6.450668 8.664172 21 6 0 -0.089856 6.417345 10.052411 22 6 0 0.857274 5.852917 10.892010 23 6 0 2.034553 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964621 25 6 0 1.295182 5.914875 8.134209 26 6 0 0.062799 9.644540 2.768810 27 6 0 1.203582 9.323561 2.033312 28 6 0 1.350472 9.800570 0.738699 29 6 0 0.394053 10.599760 0.128395 30 6 0 -0.749461 10.926332 0.851614 31 6 0 -0.894100 10.448237 2.145016 32 1 0 4.024320 11.735873 5.972668 33 1 0 0.793149 12.501547 3.462182 34 1 0 0.850103 7.942045 5.352279 35 1 0 -2.242515 8.956703 4.125364 36 1 0 -2.739551 7.104381 8.979586 37 1 0 -0.985692 6.851892 10.484630 38 1 0 0.697487 5.832478 11.965094 39 1 0 3.163876 4.934777 8.549111 40 1 0 1.454608 5.937136 7.061526 41 1 0 1.972564 8.706198 2.480948 42 1 0 0.543244 10.955755 -0.885256 43 1 0 -1.529958 11.547879 0.425558 44 1 0 -0.974891 11.057114 4.874047 45 1 0 -0.276509 10.078921 6.177707 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601347 48 1 0 -1.346462 7.412722 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893124 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241501 4.796026 0.000000 5 N 5.414207 3.858133 5.491420 2.827819 0.000000 6 N 5.917862 5.159316 6.045413 3.047659 1.349146 7 N 7.604107 5.268643 5.338158 4.416483 2.190414 8 N 2.553794 5.229294 7.394499 2.727036 4.351482 9 N 9.344855 12.619541 13.023652 8.918790 10.073967 10 C 7.198364 5.800433 5.913244 3.990468 2.080810 11 C 6.559026 3.966096 5.036996 3.753264 1.344743 12 C 4.052473 3.005780 5.794375 2.422953 1.442423 13 C 4.016680 2.878503 4.879944 1.405037 2.474874 14 C 2.853981 2.985702 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648880 2.946809 5.025138 16 C 1.735293 4.200157 7.172788 2.922469 4.250476 17 C 1.714943 6.302267 9.520395 4.940308 5.874664 18 C 2.541743 6.310373 8.754565 4.026056 5.293257 19 C 8.184123 11.505255 12.134607 7.885955 9.077216 20 C 3.979970 7.583779 9.424365 4.683585 5.987946 21 C 4.700469 8.667722 10.763045 5.996170 6.959751 22 C 6.075080 9.888214 11.539891 6.874585 7.862194 23 C 6.759611 10.151804 11.112343 6.676526 7.915692 24 C 6.290315 9.249860 9.821363 5.529438 7.076565 25 C 4.973016 7.936093 8.907138 4.400259 6.065390 26 C 5.254803 2.375981 3.627868 2.357663 2.958246 27 C 6.423555 3.626439 2.351181 2.647261 3.572711 28 C 7.602489 4.082157 1.346369 4.033700 4.571845 29 C 7.848435 3.620342 2.355929 4.946538 5.045933 30 C 6.926556 2.346919 3.614125 4.796946 4.628602 31 C 5.593911 1.355657 4.073110 3.684526 3.622365 32 H 7.993124 6.874638 6.524510 4.708023 3.122810 33 H 6.729302 3.345993 4.853460 4.245947 2.133529 34 H 4.077171 4.769226 5.746980 0.978843 3.236510 35 H 2.858949 2.265098 6.244392 3.361204 4.105493 36 H 2.451056 7.214409 10.600128 6.001664 6.793048 37 H 4.426902 8.677654 11.295154 6.499879 7.202842 38 H 6.776670 10.749578 12.580454 7.893372 8.701768 39 H 7.115666 9.692837 9.658220 5.725028 7.416824 40 H 4.911202 7.321488 7.915043 3.567317 5.592910 41 H 6.561679 4.514852 2.593004 2.248531 3.694362 42 H 8.887255 4.508549 2.599745 5.991398 6.008615 43 H 7.368469 2.559789 4.514127 5.766986 5.365398 44 H 4.108791 2.313032 6.128046 3.364909 2.072403 45 H 3.472703 3.844644 6.735642 2.717753 2.046474 46 H 4.221845 4.646619 5.538235 2.604047 5.144140 47 H 3.518543 4.379327 6.626876 3.933249 5.938434 48 H 4.646058 3.475221 4.927548 3.337848 5.216129 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389503 0.000000 9 N 9.081463 11.159212 7.616898 0.000000 10 C 1.321597 1.358164 5.708827 9.847120 0.000000 11 C 2.203400 1.322040 5.621462 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466748 13 C 3.268464 4.342347 2.936242 9.932593 4.233660 14 C 4.599272 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707203 16 C 4.710344 6.397639 1.304286 8.879957 5.967905 17 C 5.995926 8.001178 2.305011 7.760186 7.316393 18 C 5.206634 7.320431 1.376170 6.856125 6.510823 19 C 8.151974 10.289233 6.471223 1.163349 9.004536 20 C 5.574077 7.803844 2.454857 5.389471 6.796502 21 C 6.461064 8.718069 3.724410 4.831536 7.646987 22 C 7.173922 9.428367 4.867730 3.509040 8.249325 23 C 7.105563 9.309140 5.075066 2.592284 8.079737 24 C 6.307080 8.456162 4.238822 3.509309 7.275572 25 C 5.490955 7.664794 2.858261 4.832211 6.593716 26 C 3.957334 4.230389 4.394374 11.253224 4.541373 27 C 4.286121 4.257671 5.157091 11.402465 4.592516 28 C 5.350274 4.781249 6.512013 12.711435 5.402566 29 C 6.050917 5.254182 7.185997 13.809732 6.094679 30 C 5.823055 5.227679 6.663081 13.695348 6.055430 31 C 4.846155 4.735522 5.331355 12.482889 5.329173 32 H 2.100622 2.150663 6.334477 9.547281 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146732 34 H 3.242903 4.991467 1.871942 8.084206 4.357449 35 H 5.084449 6.085216 3.317764 10.924895 6.118983 36 H 6.859842 8.892856 3.349004 7.722093 8.169663 37 H 6.823196 9.041305 4.066001 5.637483 8.038958 38 H 7.994270 10.234690 5.828123 3.490079 9.040846 39 H 6.579696 8.605888 4.881070 3.490957 7.420446 40 H 5.109488 7.161667 2.511446 5.648274 6.179729 41 H 4.072352 4.328932 4.902367 10.586849 4.387619 42 H 6.988075 5.959731 8.262316 14.807613 6.902130 43 H 6.628163 5.917612 7.425744 14.614082 6.839524 44 H 3.262654 3.967572 4.052664 10.891575 4.125047 45 H 2.527285 4.201077 2.745477 9.134499 3.762565 46 H 5.591100 6.853014 2.959149 9.580233 6.575726 47 H 6.617682 7.836873 3.472865 10.541554 7.684961 48 H 6.028996 6.810046 4.157532 11.270976 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413821 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619396 4.331685 4.226574 3.661960 4.345279 19 C 10.280561 8.883287 8.850661 8.888980 9.228019 20 C 7.320887 5.299320 5.225562 4.916104 5.463686 21 C 8.295170 6.323290 6.462115 6.129654 6.763748 22 C 9.166417 7.399305 7.522807 7.323883 7.871964 23 C 9.169137 7.597752 7.555084 7.514611 7.902887 24 C 8.297709 6.772567 6.532893 6.569572 6.831098 25 C 7.331453 5.582436 5.284257 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557430 3.558756 2.529380 3.631770 3.688132 28 C 4.185382 4.691571 3.804258 4.784194 4.697691 29 C 4.494187 5.048796 4.347016 5.135726 5.138182 30 C 4.200655 4.366718 3.844401 4.425715 4.666266 31 C 3.552007 3.092121 2.557076 3.118730 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552560 33 H 1.080664 2.847615 3.526455 4.801396 5.821318 34 H 4.364501 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745081 2.170145 1.093045 2.158209 36 H 8.081053 5.685931 5.840135 4.953269 5.697660 37 H 8.534686 6.468537 6.753668 6.299219 7.052492 38 H 9.997848 8.253972 8.482726 8.257848 8.857756 39 H 8.554394 7.242201 6.880393 7.045087 7.164569 40 H 6.797961 5.117172 4.578738 4.582197 4.736002 41 H 3.863583 3.802577 2.722952 3.875165 3.838181 42 H 5.318197 6.093942 5.431337 6.189486 6.109519 43 H 4.864080 5.049446 4.694522 5.099553 5.379663 44 H 2.727921 1.090509 2.193504 2.811186 4.225846 45 H 3.309905 1.091116 2.181704 2.753181 4.188162 46 H 5.988324 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711517 3.507577 2.172282 1.092946 48 H 5.768980 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716798 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850543 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515929 10.419090 7.308479 28 C 6.129099 8.515566 7.875230 11.751150 8.693063 29 C 6.577128 8.977054 8.523975 12.809310 9.494954 30 C 5.864782 8.201885 7.933821 12.641658 9.044853 31 C 4.514001 6.830155 6.574576 11.406431 7.713089 32 H 6.758557 7.926605 7.030994 8.800444 7.105320 33 H 5.676883 7.564091 7.156314 11.192947 8.008627 34 H 2.412662 4.131635 3.108425 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889207 7.110278 6.236288 9.646885 6.839752 42 H 7.644921 10.048573 9.603941 13.824436 10.567571 43 H 6.510076 8.765695 8.639043 13.542101 9.826069 44 H 3.359336 5.080121 4.953221 9.799773 6.063435 45 H 2.559068 3.872505 3.486171 8.044691 4.415597 46 H 2.756284 4.797770 4.168814 8.517946 5.050222 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949210 7.849425 6.649562 27 C 8.626994 9.520600 9.268624 8.057427 6.989169 28 C 10.013291 10.904905 10.627503 9.395519 8.354356 29 C 10.780207 11.772957 11.622264 10.444064 9.319509 30 C 10.267458 11.363569 11.376868 10.291344 9.073668 31 C 8.911890 10.034649 10.110763 9.076600 7.823986 32 H 7.864953 8.296943 8.020486 7.270358 6.782659 33 H 9.012676 9.970493 10.030215 9.139644 8.090990 34 H 5.029858 5.920568 5.767982 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174318 8.951595 8.567904 7.305645 6.341111 42 H 11.858774 12.839064 12.658868 11.460858 10.359857 43 H 11.003298 12.152288 12.248395 11.207924 9.956679 44 H 7.009008 8.164336 8.485002 7.726775 6.498039 45 H 5.334352 6.431892 6.740053 6.042484 4.861830 46 H 6.414723 7.393657 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910453 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507452 5.412424 6.187834 6.973172 7.047662 33 H 3.029301 3.508521 3.875983 3.858784 3.417018 34 H 3.192592 3.612350 4.998961 5.878809 5.632101 35 H 2.761853 4.048068 5.009109 5.062302 4.101962 36 H 7.271816 8.289981 9.586968 10.019019 9.199549 37 H 8.272369 9.073415 10.446797 11.099632 10.461925 38 H 9.975283 10.539643 11.924936 12.764266 12.310582 39 H 8.075297 8.096902 9.379068 10.520096 10.510205 40 H 5.840323 6.067439 7.410473 8.422181 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739377 3.977527 4.907884 4.960282 4.030867 45 H 3.453171 4.465114 5.683956 6.108609 5.413784 46 H 3.330039 3.685501 4.786100 5.491259 5.257750 47 H 4.009213 4.748960 5.679621 6.002480 5.433567 48 H 2.665093 3.207618 3.966946 4.283550 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985345 4.936068 0.000000 35 H 2.822176 7.099968 4.713914 3.478381 0.000000 36 H 7.829330 8.731679 8.488293 5.171523 5.219350 37 H 9.082469 8.325341 9.186820 5.558742 6.815431 38 H 10.966873 9.045831 10.806717 6.942830 8.936764 39 H 9.374318 7.323478 9.420892 4.961547 8.060676 40 H 7.073791 6.435400 7.515603 2.703074 5.604243 41 H 3.371247 5.057741 4.093716 3.176223 4.531418 42 H 3.392061 7.730304 4.620838 6.934223 6.071489 43 H 2.137772 7.852120 3.940482 6.552809 4.572800 44 H 2.797296 5.163312 2.684346 3.641835 2.564980 45 H 4.096389 4.613530 3.793067 2.552807 3.055596 46 H 4.260120 7.310133 6.158545 2.615642 3.063795 47 H 4.433351 8.529831 6.745892 3.862470 2.517341 48 H 3.079646 7.765032 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462532 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185483 8.732048 9.991652 7.243304 5.377515 42 H 11.087152 12.184156 13.834856 11.494658 9.442905 43 H 9.714896 11.114561 13.068596 11.478559 9.188261 44 H 5.966036 7.011609 8.965301 8.253393 6.074677 45 H 4.771268 5.428283 7.243949 6.627369 4.575181 46 H 5.814006 6.860874 8.424754 6.308688 3.967775 47 H 5.432696 7.011857 8.900490 7.515379 5.117027 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956893 4.509768 0.000000 45 H 4.539682 7.164236 6.067635 1.773169 0.000000 46 H 3.523848 6.455176 6.092782 4.758809 4.400521 47 H 4.916982 6.925729 6.014429 4.911440 4.844894 48 H 3.563073 5.188437 4.586214 4.420224 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678639415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134576530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2631 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3205 2692. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000239 -0.000002998 -0.000001864 2 9 -0.000000713 -0.000001459 -0.000001191 3 9 0.000002140 0.000002640 0.000001285 4 8 0.000000507 0.000001066 -0.000000138 5 7 -0.000001919 0.000000660 0.000000475 6 7 -0.000002174 0.000001489 0.000001509 7 7 -0.000002849 0.000001970 0.000001469 8 7 0.000000327 -0.000000826 -0.000000565 9 7 0.000000093 0.000001980 0.000001223 10 6 -0.000002796 0.000002209 0.000002167 11 6 -0.000002609 0.000001441 0.000001537 12 6 -0.000001317 -0.000000458 0.000000070 13 6 0.000000152 -0.000000097 -0.000000075 14 6 0.000000713 -0.000001403 -0.000000916 15 6 0.000002280 -0.000001066 -0.000001031 16 6 0.000000339 -0.000001818 -0.000001204 17 6 -0.000000379 -0.000002514 -0.000001620 18 6 0.000000068 -0.000001472 -0.000000844 19 6 0.000000183 0.000001368 0.000000874 20 6 0.000000031 -0.000000654 -0.000000390 21 6 -0.000000721 -0.000001027 -0.000000691 22 6 -0.000000525 -0.000000452 -0.000000158 23 6 -0.000000028 0.000000734 0.000000512 24 6 0.000000756 0.000001096 0.000000557 25 6 0.000000734 0.000000400 0.000000119 26 6 0.000000794 0.000000033 0.000000187 27 6 0.000001148 0.000001220 0.000000646 28 6 0.000001329 0.000001604 0.000000823 29 6 0.000001172 0.000000839 0.000000357 30 6 0.000000483 -0.000000218 -0.000000224 31 6 0.000000183 -0.000000465 -0.000000492 32 1 -0.000002956 0.000003059 0.000002465 33 1 -0.000002252 0.000000695 0.000000908 34 1 0.000000534 0.000000395 0.000000229 35 1 0.000000370 -0.000002079 -0.000001274 36 1 -0.000000652 -0.000003151 -0.000001848 37 1 -0.000001307 -0.000001870 -0.000000976 38 1 -0.000001223 -0.000000684 -0.000000214 39 1 0.000001376 0.000001921 0.000000999 40 1 0.000001310 0.000000715 0.000000214 41 1 0.000001487 0.000001800 0.000000975 42 1 0.000001355 0.000001137 0.000000524 43 1 0.000000139 -0.000000813 -0.000000544 44 1 -0.000001721 -0.000001072 -0.000000233 45 1 -0.000001663 -0.000000513 -0.000000044 46 1 0.000002722 -0.000000437 -0.000000768 47 1 0.000002718 -0.000001968 -0.000001740 48 1 0.000002598 -0.000000959 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001008 RMS 0.000000127 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= 2.91D-11 DEPred=-2.50D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.84938379D-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= 2.44355824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -0.00000 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.190401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984252 6.706265 2 9 0 -2.014387 10.796718 2.824212 3 9 0 2.463647 9.476473 0.054205 4 8 0 1.049204 8.394197 4.507268 5 7 0 1.083063 11.159947 5.095569 6 7 0 2.108612 10.875458 5.924730 7 7 0 2.701044 12.489814 4.454084 8 7 0 -0.529426 7.361498 6.476582 9 7 0 3.815001 4.264346 11.912641 10 6 0 3.051117 11.699788 5.501899 11 6 0 1.454256 12.114837 4.224515 12 6 0 -0.144478 10.404087 5.144581 13 6 0 -0.084111 9.167654 4.204794 14 6 0 -1.387660 8.321989 4.372566 15 6 0 -1.376610 7.099726 3.447348 16 6 0 -1.519677 7.874208 5.800052 17 6 0 -2.201419 7.296701 8.061926 18 6 0 -0.888165 7.035727 7.764613 19 6 0 3.016109 4.736557 11.211093 20 6 0 0.111774 6.450663 8.664175 21 6 0 -0.089851 6.417351 10.052414 22 6 0 0.857279 5.852920 10.892012 23 6 0 2.034550 5.316105 10.349396 24 6 0 2.251879 5.351115 8.964618 25 6 0 1.295172 5.914855 8.134208 26 6 0 0.062803 9.644540 2.768817 27 6 0 1.203592 9.323564 2.033329 28 6 0 1.350492 9.800573 0.738716 29 6 0 0.394077 10.599760 0.128404 30 6 0 -0.749444 10.926330 0.851613 31 6 0 -0.894093 10.448235 2.145014 32 1 0 4.024331 11.735892 5.972591 33 1 0 0.793088 12.501579 3.462202 34 1 0 0.850100 7.942039 5.352280 35 1 0 -2.242518 8.956700 4.125369 36 1 0 -2.739549 7.104386 8.979595 37 1 0 -0.985680 6.851909 10.484636 38 1 0 0.697498 5.832489 11.965097 39 1 0 3.163859 4.934742 8.549107 40 1 0 1.454592 5.937108 7.061524 41 1 0 1.972571 8.706203 2.480972 42 1 0 0.543275 10.955755 -0.885246 43 1 0 -1.529940 11.547875 0.425550 44 1 0 -0.974899 11.057105 4.874067 45 1 0 -0.276492 10.078918 6.177717 46 1 0 -0.498334 6.482903 3.651045 47 1 0 -2.273695 6.494702 3.601349 48 1 0 -1.346463 7.412723 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893137 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241505 4.796013 0.000000 5 N 5.414209 3.858133 5.491398 2.827828 0.000000 6 N 5.917883 5.159315 6.045352 3.047655 1.349146 7 N 7.604109 5.268619 5.338119 4.416501 2.190414 8 N 2.553794 5.229306 7.394493 2.727038 4.351497 9 N 9.344855 12.619555 13.023630 8.918792 10.073990 10 C 7.198381 5.800419 5.913174 3.990473 2.080810 11 C 6.559018 3.966078 5.036996 3.753288 1.344743 12 C 4.052469 3.005799 5.794369 2.422953 1.442423 13 C 4.016678 2.878510 4.879942 1.405036 2.474874 14 C 2.853982 2.985710 5.900309 2.441652 3.831607 15 C 3.744807 3.802999 5.648887 2.946805 5.025139 16 C 1.735294 4.200169 7.172788 2.922470 4.250486 17 C 1.714943 6.302280 9.520391 4.940308 5.874671 18 C 2.541743 6.310387 8.754557 4.026057 5.293271 19 C 8.184123 11.505268 12.134585 7.885957 9.077238 20 C 3.979970 7.583793 9.424352 4.683586 5.987964 21 C 4.700469 8.667733 10.763028 5.996167 6.959760 22 C 6.075080 9.888225 11.539871 6.874583 7.862206 23 C 6.759610 10.151817 11.112324 6.676528 7.915714 24 C 6.290314 9.249875 9.821349 5.529444 7.076595 25 C 4.973015 7.936109 8.907127 4.400266 6.065419 26 C 5.254805 2.375983 3.627868 2.357659 2.958236 27 C 6.423555 3.626440 2.351181 2.647250 3.572694 28 C 7.602492 4.082157 1.346370 4.033689 4.571824 29 C 7.848443 3.620341 2.355929 4.946529 5.045913 30 C 6.926566 2.346918 3.614125 4.796941 4.628587 31 C 5.593919 1.355657 4.073110 3.684524 3.622354 32 H 7.993149 6.874624 6.524416 4.708022 3.122810 33 H 6.729281 3.345968 4.853502 4.245979 2.133529 34 H 4.077172 4.769234 5.746966 0.978843 3.236526 35 H 2.858949 2.265109 6.244401 3.361204 4.105493 36 H 2.451056 7.214423 10.600124 6.001664 6.793054 37 H 4.426903 8.677663 11.295135 6.499872 7.202842 38 H 6.776671 10.749588 12.580431 7.893368 8.701775 39 H 7.115665 9.692853 9.658208 5.725038 7.416860 40 H 4.911201 7.321504 7.915037 3.567331 5.592947 41 H 6.561674 4.514853 2.593004 2.248517 3.694347 42 H 8.887264 4.508548 2.599744 5.991389 6.008594 43 H 7.368481 2.559786 4.514126 5.766982 5.365384 44 H 4.108772 2.313059 6.128056 3.364909 2.072401 45 H 3.472712 3.844673 6.735630 2.717748 2.046475 46 H 4.221850 4.646619 5.538236 2.604042 5.144142 47 H 3.518551 4.379329 6.626884 3.933247 5.938436 48 H 4.646062 3.475215 4.927560 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428510 6.389527 0.000000 9 N 9.081500 11.159269 7.616898 0.000000 10 C 1.321597 1.358164 5.708857 9.847178 0.000000 11 C 2.203400 1.322040 5.621479 11.238798 2.086609 12 C 2.430482 3.595002 3.343614 9.958942 3.466748 13 C 3.268457 4.342347 2.936243 9.932593 4.233655 14 C 4.599276 5.839085 2.466981 10.019225 5.691016 15 C 5.704416 6.833288 3.156344 10.327313 6.707199 16 C 4.710364 6.397651 1.304286 8.879957 5.967923 17 C 5.995955 8.001193 2.305011 7.760186 7.316422 18 C 5.206666 7.320456 1.376170 6.856125 6.510858 19 C 8.152011 10.289287 6.471223 1.163349 9.004593 20 C 5.574113 7.803879 2.454857 5.389471 6.796546 21 C 6.461094 8.718096 3.724408 4.831536 7.647026 22 C 7.173954 9.428402 4.867729 3.509040 8.249370 23 C 7.105601 9.309190 5.075066 2.592284 8.079792 24 C 6.307123 8.456222 4.238823 3.509310 7.275633 25 C 5.490999 7.664847 2.858261 4.832212 6.593773 26 C 3.957308 4.230369 4.394375 11.253221 4.541343 27 C 4.286076 4.257647 5.157088 11.402454 4.592469 28 C 5.350221 4.781209 6.512010 12.711420 5.402504 29 C 6.050872 5.254133 7.185998 13.809723 6.094619 30 C 5.823023 5.227633 6.663085 13.695346 6.055383 31 C 4.846134 4.735489 5.331360 12.482891 5.329141 32 H 2.100622 2.150663 6.334511 9.547356 1.081666 33 H 3.230931 2.150410 6.103766 12.181702 3.146732 34 H 3.242915 4.991493 1.871944 8.084207 4.357469 35 H 5.084454 6.085208 3.317764 10.924895 6.118981 36 H 6.859872 8.892869 3.349003 7.722092 8.169693 37 H 6.823220 9.041320 4.065999 5.637483 8.038987 38 H 7.994298 10.234719 5.828122 3.490079 9.040887 39 H 6.579742 8.605959 4.881071 3.490957 7.420514 40 H 5.109535 7.161727 2.511447 5.648274 6.179789 41 H 4.072303 4.328921 4.902359 10.586833 4.387575 42 H 6.988026 5.959677 8.262316 14.807601 6.902063 43 H 6.628136 5.917563 7.425750 14.614083 6.839479 44 H 3.262657 3.967568 4.052655 10.891567 4.125047 45 H 2.527292 4.201078 2.745481 9.134490 3.762570 46 H 5.591096 6.853019 2.959147 9.580230 6.575724 47 H 6.617684 7.836871 3.472863 10.541550 7.684961 48 H 6.028985 6.810036 4.157530 11.270973 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811122 3.913764 2.553548 1.532996 0.000000 16 C 5.413827 2.953151 2.505734 1.501883 2.481029 17 C 7.162689 4.732626 4.781310 3.914690 4.691848 18 C 6.619409 4.331683 4.226573 3.661960 4.345279 19 C 10.280596 8.883286 8.850661 8.888980 9.228017 20 C 7.320909 5.299318 5.225561 4.916103 5.463685 21 C 8.295180 6.323280 6.462110 6.129652 6.763748 22 C 9.166434 7.399298 7.522803 7.323881 7.871964 23 C 9.169169 7.597751 7.555084 7.514610 7.902885 24 C 8.297753 6.772572 6.532897 6.569572 6.831094 25 C 7.331493 5.582443 5.284262 5.209783 5.523495 26 C 3.187094 2.502824 1.520208 2.534757 3.001399 27 C 3.557434 3.558752 2.529377 3.631772 3.688136 28 C 4.185377 4.691568 3.804256 4.784198 4.697696 29 C 4.494171 5.048798 4.347016 5.135732 5.138187 30 C 4.200633 4.366726 3.844403 4.425722 4.666269 31 C 3.551990 3.092130 2.557079 3.118736 3.625108 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526468 4.801396 5.821326 34 H 4.364527 2.663457 1.921355 2.472200 3.049016 35 H 4.863106 2.745085 2.170146 1.093045 2.158209 36 H 8.081051 5.685925 5.840132 4.953269 5.697664 37 H 8.534682 6.468522 6.753659 6.299216 7.052493 38 H 9.997858 8.253960 8.482720 8.257846 8.857757 39 H 8.554449 7.242211 6.880400 7.045088 7.164563 40 H 6.798011 5.117186 4.578748 4.582199 4.735995 41 H 3.863597 3.802568 2.722947 3.875165 3.838186 42 H 5.318178 6.093944 5.431337 6.189492 6.109524 43 H 4.864053 5.049456 4.694524 5.099560 5.379665 44 H 2.727913 1.090509 2.193503 2.811180 4.225843 45 H 3.309903 1.091116 2.181705 2.753192 4.188169 46 H 5.988335 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711520 3.507577 2.172283 1.092946 48 H 5.768980 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705109 27 C 4.868781 7.214309 6.515924 10.419079 7.308471 28 C 6.129100 8.515565 7.875225 11.751136 8.693055 29 C 6.577133 8.977058 8.523976 12.809302 9.494951 30 C 5.864789 8.201893 7.933826 12.641657 9.044855 31 C 4.514008 6.830161 6.574582 11.406434 7.713093 32 H 6.758579 7.926645 7.031038 8.800517 7.105376 33 H 5.676882 7.564078 7.156318 11.192975 8.008639 34 H 2.412663 4.131635 3.108427 7.020855 3.706478 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889203 7.110270 6.236278 9.646869 6.839739 42 H 7.644927 10.048577 9.603941 13.824425 10.567567 43 H 6.510085 8.765706 8.639050 13.542103 9.826074 44 H 3.359325 5.080102 4.953207 9.799764 6.063422 45 H 2.559079 3.872507 3.486171 8.044682 4.415592 46 H 2.756284 4.797774 4.168815 8.517943 5.050222 47 H 2.702938 4.532679 4.420992 9.432990 5.596839 48 H 3.435155 5.726846 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949208 7.849427 6.649564 27 C 8.626981 9.520587 9.268614 8.057421 6.989164 28 C 10.013279 10.904891 10.627491 9.395511 8.354350 29 C 10.780200 11.772949 11.622257 10.444060 9.319508 30 C 10.267458 11.363567 11.376868 10.291346 9.073672 31 C 8.911891 10.034650 10.110766 9.076605 7.823993 32 H 7.865006 8.297004 8.020556 7.270432 6.782726 33 H 9.012675 9.970500 10.030240 9.139682 8.091024 34 H 5.029856 5.920567 5.767983 4.661208 3.470835 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174299 8.951576 8.567888 7.305635 6.341102 42 H 11.858767 12.839055 12.658860 11.460852 10.359854 43 H 11.003302 12.152290 12.248399 11.207929 9.956685 44 H 7.008988 8.164318 8.484993 7.726773 6.498037 45 H 5.334340 6.431880 6.740045 6.042482 4.861831 46 H 6.414724 7.393657 7.255675 6.089226 4.861902 47 H 6.811123 7.960443 8.092355 7.110082 5.798262 48 H 7.818085 8.910453 8.888918 7.764448 6.488287 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507416 5.412364 6.187756 6.973096 7.047605 33 H 3.029319 3.508557 3.876017 3.858800 3.417015 34 H 3.192589 3.612340 4.998951 5.878803 5.632098 35 H 2.761858 4.048074 5.009118 5.062313 4.101974 36 H 7.271816 8.289977 9.586967 10.019024 9.199557 37 H 8.272361 9.073400 10.446782 11.099624 10.461923 38 H 9.975276 10.539628 11.924919 12.764256 12.310579 39 H 8.075302 8.096899 9.379062 10.520094 10.510208 40 H 5.840330 6.067440 7.410472 8.422183 8.265173 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739387 3.977535 4.907896 4.960300 4.030889 45 H 3.453173 4.465105 5.683950 6.108612 5.413795 46 H 3.330038 3.685500 4.786100 5.491258 5.257748 47 H 4.009216 4.748965 5.679628 6.002488 5.433573 48 H 2.665095 3.207626 3.966956 4.283557 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363906 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985363 4.936096 0.000000 35 H 2.822186 7.099967 4.713901 3.478381 0.000000 36 H 7.829337 8.731723 8.488276 5.171523 5.219350 37 H 9.082468 8.325386 9.186804 5.558736 6.815428 38 H 10.966872 9.045889 10.806716 6.942826 8.936762 39 H 9.374326 7.323557 9.420944 4.961554 8.060677 40 H 7.073800 6.435466 7.515649 2.703086 5.604245 41 H 3.371247 5.057681 4.093760 3.176208 4.531421 42 H 3.392062 7.730219 4.620853 6.934216 6.071501 43 H 2.137771 7.852066 3.940466 6.552809 4.572813 44 H 2.797316 5.163314 2.684333 3.641832 2.564977 45 H 4.096403 4.613537 3.793061 2.552803 3.055612 46 H 4.260119 7.310127 6.158563 2.615636 3.063795 47 H 4.433355 8.529830 6.745895 3.862465 2.517341 48 H 3.079645 7.765013 5.621517 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307885 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185475 8.732027 9.991630 7.243297 5.377513 42 H 11.087157 12.184148 13.834845 11.494654 9.442905 43 H 9.714907 11.114563 13.068598 11.478565 9.188268 44 H 5.966015 7.011581 8.965279 8.253397 6.074682 45 H 4.771268 5.428267 7.243933 6.627371 4.575189 46 H 5.814011 6.860877 8.424755 6.308682 3.967767 47 H 5.432703 7.011863 8.900494 7.515369 5.117015 48 H 6.732085 8.111646 9.907445 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956912 4.509792 0.000000 45 H 4.539665 7.164238 6.067652 1.773169 0.000000 46 H 3.523848 6.455175 6.092780 4.758805 4.400523 47 H 4.916987 6.925738 6.014435 4.911436 4.844904 48 H 3.563083 5.188444 4.586213 4.420224 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676575823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132512752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1455 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000200 -0.000003039 -0.000001895 2 9 -0.000000263 -0.000001738 -0.000000636 3 9 0.000002114 0.000002617 0.000001290 4 8 0.000000738 0.000000433 0.000000880 5 7 -0.000002219 0.000000774 0.000001133 6 7 -0.000002237 0.000001357 0.000001076 7 7 -0.000002791 0.000002386 0.000002239 8 7 0.000000509 -0.000000948 -0.000000726 9 7 0.000000143 0.000001962 0.000001224 10 6 -0.000002673 0.000002359 0.000001844 11 6 -0.000002123 0.000000787 0.000000804 12 6 -0.000001547 -0.000000300 -0.000000029 13 6 0.000000167 -0.000000215 -0.000000194 14 6 0.000000788 -0.000001192 -0.000001000 15 6 0.000002320 -0.000001184 -0.000001228 16 6 0.000000418 -0.000001436 -0.000001003 17 6 -0.000000379 -0.000002572 -0.000001514 18 6 -0.000000012 -0.000001307 -0.000000931 19 6 0.000000062 0.000001411 0.000000893 20 6 0.000000020 -0.000000705 -0.000000452 21 6 -0.000000683 -0.000001077 -0.000000448 22 6 -0.000000778 -0.000000344 -0.000000099 23 6 0.000000146 0.000000673 0.000000361 24 6 0.000000833 0.000001093 0.000000534 25 6 0.000000804 0.000000400 0.000000119 26 6 0.000000159 0.000000353 -0.000000132 27 6 0.000001241 0.000001302 0.000000496 28 6 0.000001560 0.000001567 0.000000711 29 6 0.000001074 0.000000896 0.000000324 30 6 0.000000447 -0.000000219 -0.000000220 31 6 0.000000107 -0.000000607 -0.000000235 32 1 -0.000003052 0.000003059 0.000002488 33 1 -0.000002333 0.000000695 0.000000798 34 1 0.000000594 0.000000481 0.000000186 35 1 0.000000328 -0.000001875 -0.000001392 36 1 -0.000000727 -0.000003148 -0.000001901 37 1 -0.000001290 -0.000001904 -0.000000964 38 1 -0.000001245 -0.000000689 -0.000000213 39 1 0.000001377 0.000001937 0.000000968 40 1 0.000001345 0.000000705 0.000000203 41 1 0.000001421 0.000001892 0.000000847 42 1 0.000001375 0.000001155 0.000000451 43 1 0.000000169 -0.000000814 -0.000000543 44 1 -0.000001973 -0.000000966 -0.000000435 45 1 -0.000001758 -0.000000726 -0.000000135 46 1 0.000002698 -0.000000428 -0.000000759 47 1 0.000002733 -0.000001897 -0.000001702 48 1 0.000002595 -0.000000960 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001092 RMS 0.000000136 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= -2.00D-11 DEPred=-2.19D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.14674069D-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= 2.44355846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65514 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87348 0.00000 0.00000 0.00001 0.00001 1.87349 A24 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D9 3.06137 0.00000 0.00000 0.00001 0.00001 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00001 -0.00001 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05383 -0.00000 0.00000 -0.00001 -0.00001 -3.05384 D13 0.09595 0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58914 0.00000 0.00000 -0.00002 -0.00002 2.58913 D16 0.54024 -0.00000 0.00000 -0.00002 -0.00002 0.54023 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D23 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00001 0.00001 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 -0.00000 0.00000 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D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.432084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984248 6.706257 2 9 0 -2.014385 10.796720 2.824227 3 9 0 2.463620 9.476469 0.054176 4 8 0 1.049207 8.394199 4.507266 5 7 0 1.083071 11.159937 5.095576 6 7 0 2.108598 10.875450 5.924767 7 7 0 2.701078 12.489784 4.454117 8 7 0 -0.529422 7.361504 6.476579 9 7 0 3.815005 4.264364 11.912645 10 6 0 3.051118 11.699768 5.501951 11 6 0 1.454295 12.114810 4.224518 12 6 0 -0.144479 10.404089 5.144572 13 6 0 -0.084108 9.167654 4.204788 14 6 0 -1.387657 8.321990 4.372561 15 6 0 -1.376610 7.099726 3.447344 16 6 0 -1.519674 7.874211 5.800048 17 6 0 -2.201419 7.296698 8.061919 18 6 0 -0.888163 7.035730 7.764609 19 6 0 3.016113 4.736572 11.211096 20 6 0 0.111776 6.450668 8.664173 21 6 0 -0.089856 6.417346 10.052411 22 6 0 0.857274 5.852917 10.892011 23 6 0 2.034553 5.316117 10.349397 24 6 0 2.251890 5.351139 8.964621 25 6 0 1.295182 5.914875 8.134209 26 6 0 0.062800 9.644539 2.768810 27 6 0 1.203582 9.323561 2.033312 28 6 0 1.350472 9.800571 0.738698 29 6 0 0.394053 10.599761 0.128395 30 6 0 -0.749461 10.926332 0.851615 31 6 0 -0.894100 10.448236 2.145017 32 1 0 4.024320 11.735872 5.972669 33 1 0 0.793150 12.501547 3.462182 34 1 0 0.850103 7.942045 5.352279 35 1 0 -2.242515 8.956703 4.125364 36 1 0 -2.739551 7.104380 8.979586 37 1 0 -0.985692 6.851892 10.484631 38 1 0 0.697487 5.832478 11.965094 39 1 0 3.163876 4.934776 8.549111 40 1 0 1.454608 5.937136 7.061526 41 1 0 1.972564 8.706198 2.480947 42 1 0 0.543243 10.955756 -0.885256 43 1 0 -1.529959 11.547880 0.425559 44 1 0 -0.974890 11.057114 4.874046 45 1 0 -0.276509 10.078921 6.177706 46 1 0 -0.498334 6.482902 3.651043 47 1 0 -2.273695 6.494704 3.601346 48 1 0 -1.346462 7.412722 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893123 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241500 4.796027 0.000000 5 N 5.414207 3.858132 5.491420 2.827819 0.000000 6 N 5.917862 5.159315 6.045413 3.047659 1.349146 7 N 7.604107 5.268643 5.338159 4.416483 2.190414 8 N 2.553794 5.229292 7.394500 2.727036 4.351482 9 N 9.344855 12.619540 13.023653 8.918790 10.073967 10 C 7.198364 5.800433 5.913245 3.990468 2.080810 11 C 6.559026 3.966096 5.036996 3.753264 1.344743 12 C 4.052473 3.005779 5.794375 2.422953 1.442423 13 C 4.016680 2.878502 4.879945 1.405037 2.474874 14 C 2.853982 2.985701 5.900305 2.441653 3.831604 15 C 3.744802 3.802999 5.648881 2.946809 5.025137 16 C 1.735294 4.200155 7.172788 2.922469 4.250476 17 C 1.714943 6.302266 9.520395 4.940308 5.874664 18 C 2.541743 6.310372 8.754566 4.026056 5.293257 19 C 8.184123 11.505254 12.134608 7.885955 9.077215 20 C 3.979970 7.583778 9.424366 4.683584 5.987946 21 C 4.700469 8.667720 10.763046 5.996170 6.959751 22 C 6.075080 9.888212 11.539892 6.874585 7.862193 23 C 6.759611 10.151803 11.112344 6.676526 7.915692 24 C 6.290315 9.249859 9.821364 5.529437 7.076565 25 C 4.973016 7.936092 8.907139 4.400258 6.065390 26 C 5.254803 2.375981 3.627868 2.357664 2.958247 27 C 6.423556 3.626439 2.351181 2.647262 3.572711 28 C 7.602489 4.082157 1.346369 4.033701 4.571845 29 C 7.848434 3.620342 2.355929 4.946538 5.045933 30 C 6.926556 2.346920 3.614125 4.796946 4.628602 31 C 5.593911 1.355657 4.073110 3.684526 3.622364 32 H 7.993124 6.874638 6.524511 4.708023 3.122810 33 H 6.729303 3.345993 4.853459 4.245947 2.133529 34 H 4.077171 4.769225 5.746981 0.978843 3.236510 35 H 2.858950 2.265097 6.244392 3.361204 4.105493 36 H 2.451056 7.214408 10.600129 6.001664 6.793048 37 H 4.426902 8.677653 11.295155 6.499878 7.202842 38 H 6.776670 10.749576 12.580455 7.893372 8.701767 39 H 7.115666 9.692836 9.658222 5.725028 7.416824 40 H 4.911202 7.321487 7.915044 3.567317 5.592910 41 H 6.561679 4.514852 2.593004 2.248532 3.694363 42 H 8.887254 4.508549 2.599745 5.991399 6.008615 43 H 7.368468 2.559789 4.514127 5.766986 5.365397 44 H 4.108792 2.313030 6.128045 3.364909 2.072403 45 H 3.472703 3.844642 6.735642 2.717754 2.046474 46 H 4.221845 4.646619 5.538236 2.604047 5.144140 47 H 3.518543 4.379326 6.626876 3.933249 5.938434 48 H 4.646058 3.475221 4.927548 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428483 6.389503 0.000000 9 N 9.081463 11.159212 7.616898 0.000000 10 C 1.321597 1.358164 5.708827 9.847119 0.000000 11 C 2.203400 1.322040 5.621462 11.238761 2.086609 12 C 2.430481 3.595003 3.343613 9.958943 3.466749 13 C 3.268463 4.342347 2.936242 9.932592 4.233660 14 C 4.599271 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833290 3.156346 10.327316 6.707203 16 C 4.710344 6.397639 1.304286 8.879957 5.967905 17 C 5.995926 8.001179 2.305011 7.760186 7.316393 18 C 5.206634 7.320431 1.376170 6.856125 6.510822 19 C 8.151974 10.289232 6.471223 1.163349 9.004535 20 C 5.574077 7.803843 2.454857 5.389471 6.796501 21 C 6.461063 8.718069 3.724410 4.831536 7.646986 22 C 7.173922 9.428366 4.867730 3.509040 8.249325 23 C 7.105562 9.309140 5.075066 2.592284 8.079736 24 C 6.307080 8.456162 4.238822 3.509309 7.275572 25 C 5.490955 7.664794 2.858261 4.832211 6.593716 26 C 3.957334 4.230389 4.394374 11.253223 4.541373 27 C 4.286121 4.257671 5.157092 11.402466 4.592517 28 C 5.350274 4.781249 6.512014 12.711435 5.402567 29 C 6.050917 5.254182 7.185997 13.809733 6.094680 30 C 5.823054 5.227679 6.663081 13.695348 6.055430 31 C 4.846155 4.735522 5.331354 12.482888 5.329173 32 H 2.100622 2.150663 6.334476 9.547280 1.081666 33 H 3.230931 2.150410 6.103755 12.181671 3.146732 34 H 3.242903 4.991467 1.871942 8.084205 4.357449 35 H 5.084449 6.085216 3.317764 10.924895 6.118983 36 H 6.859842 8.892856 3.349004 7.722093 8.169663 37 H 6.823196 9.041305 4.066001 5.637483 8.038957 38 H 7.994270 10.234690 5.828123 3.490079 9.040846 39 H 6.579696 8.605888 4.881070 3.490957 7.420446 40 H 5.109488 7.161667 2.511446 5.648274 6.179729 41 H 4.072352 4.328932 4.902368 10.586850 4.387619 42 H 6.988075 5.959732 8.262316 14.807613 6.902130 43 H 6.628163 5.917613 7.425743 14.614081 6.839524 44 H 3.262655 3.967572 4.052664 10.891576 4.125047 45 H 2.527285 4.201077 2.745477 9.134499 3.762565 46 H 5.591099 6.853014 2.959149 9.580233 6.575726 47 H 6.617681 7.836873 3.472865 10.541554 7.684961 48 H 6.028995 6.810046 4.157532 11.270976 6.880177 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544922 1.562861 0.000000 15 C 5.811118 3.913763 2.553548 1.532997 0.000000 16 C 5.413821 2.953149 2.505733 1.501883 2.481030 17 C 7.162688 4.732631 4.781312 3.914690 4.691845 18 C 6.619396 4.331686 4.226574 3.661960 4.345279 19 C 10.280561 8.883287 8.850661 8.888980 9.228019 20 C 7.320887 5.299320 5.225561 4.916104 5.463686 21 C 8.295170 6.323290 6.462115 6.129654 6.763748 22 C 9.166416 7.399306 7.522807 7.323883 7.871965 23 C 9.169137 7.597753 7.555083 7.514611 7.902887 24 C 8.297709 6.772567 6.532892 6.569572 6.831098 25 C 7.331453 5.582437 5.284256 5.209782 5.523499 26 C 3.187096 2.502823 1.520208 2.534754 3.001397 27 C 3.557430 3.558756 2.529380 3.631770 3.688132 28 C 4.185382 4.691570 3.804258 4.784194 4.697691 29 C 4.494187 5.048795 4.347016 5.135725 5.138182 30 C 4.200655 4.366717 3.844400 4.425715 4.666266 31 C 3.552007 3.092121 2.557076 3.118730 3.625106 32 H 3.131238 4.454018 5.157551 6.595789 7.552559 33 H 1.080664 2.847615 3.526455 4.801396 5.821318 34 H 4.364500 2.663456 1.921355 2.472201 3.049021 35 H 4.863114 2.745080 2.170145 1.093045 2.158209 36 H 8.081054 5.685931 5.840135 4.953269 5.697660 37 H 8.534685 6.468537 6.753668 6.299219 7.052492 38 H 9.997848 8.253972 8.482726 8.257848 8.857756 39 H 8.554394 7.242201 6.880392 7.045087 7.164569 40 H 6.797960 5.117173 4.578738 4.582197 4.736002 41 H 3.863583 3.802577 2.722952 3.875165 3.838182 42 H 5.318196 6.093941 5.431337 6.189486 6.109519 43 H 4.864080 5.049445 4.694521 5.099553 5.379663 44 H 2.727921 1.090509 2.193503 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753181 4.188162 46 H 5.988324 4.210884 2.772384 2.166502 1.092398 47 H 6.772876 4.711517 3.507577 2.172282 1.092946 48 H 5.768979 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971901 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717153 1.402991 26 C 3.850543 6.217399 5.715612 10.202077 6.705110 27 C 4.868782 7.214313 6.515929 10.419091 7.308479 28 C 6.129099 8.515566 7.875230 11.751151 8.693064 29 C 6.577128 8.977054 8.523975 12.809311 9.494954 30 C 5.864781 8.201885 7.933821 12.641658 9.044853 31 C 4.514000 6.830154 6.574576 11.406430 7.713088 32 H 6.758557 7.926605 7.030994 8.800443 7.105320 33 H 5.676883 7.564091 7.156314 11.192946 8.008627 34 H 2.412662 4.131635 3.108425 7.020853 3.706476 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889208 7.110279 6.236289 9.646886 6.839753 42 H 7.644921 10.048572 9.603941 13.824437 10.567571 43 H 6.510075 8.765694 8.639042 13.542100 9.826068 44 H 3.359336 5.080122 4.953221 9.799773 6.063435 45 H 2.559068 3.872506 3.486171 8.044691 4.415597 46 H 2.756284 4.797770 4.168814 8.517946 5.050222 47 H 2.702938 4.532673 4.420991 9.432994 5.596840 48 H 3.435156 5.726844 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849425 6.649562 27 C 8.626994 9.520601 9.268625 8.057427 6.989169 28 C 10.013291 10.904905 10.627503 9.395520 8.354357 29 C 10.780207 11.772957 11.622264 10.444064 9.319510 30 C 10.267458 11.363568 11.376868 10.291344 9.073668 31 C 8.911889 10.034648 10.110762 9.076599 7.823985 32 H 7.864952 8.296943 8.020485 7.270358 6.782659 33 H 9.012675 9.970493 10.030215 9.139643 8.090990 34 H 5.029858 5.920568 5.767981 4.661203 3.470828 35 H 6.797953 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084695 41 H 8.174319 8.951596 8.567905 7.305646 6.341112 42 H 11.858775 12.839064 12.658869 11.460858 10.359857 43 H 11.003297 12.152287 12.248395 11.207924 9.956679 44 H 7.009009 8.164336 8.485003 7.726776 6.498040 45 H 5.334352 6.431892 6.740053 6.042484 4.861831 46 H 6.414723 7.393657 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910453 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507452 5.412425 6.187835 6.973172 7.047662 33 H 3.029301 3.508520 3.875983 3.858783 3.417018 34 H 3.192593 3.612351 4.998962 5.878810 5.632101 35 H 2.761853 4.048068 5.009109 5.062301 4.101961 36 H 7.271816 8.289981 9.586968 10.019019 9.199549 37 H 8.272369 9.073415 10.446797 11.099632 10.461924 38 H 9.975283 10.539644 11.924936 12.764266 12.310582 39 H 8.075297 8.096902 9.379069 10.520097 10.510205 40 H 5.840323 6.067440 7.410474 8.422182 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739376 3.977526 4.907882 4.960280 4.030865 45 H 3.453171 4.465114 5.683956 6.108609 5.413783 46 H 3.330038 3.685501 4.786101 5.491259 5.257750 47 H 4.009213 4.748960 5.679621 6.002480 5.433566 48 H 2.665093 3.207618 3.966946 4.283550 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363944 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428292 4.985345 4.936068 0.000000 35 H 2.822175 7.099967 4.713914 3.478382 0.000000 36 H 7.829330 8.731679 8.488294 5.171523 5.219350 37 H 9.082469 8.325340 9.186820 5.558741 6.815431 38 H 10.966872 9.045830 10.806717 6.942829 8.936764 39 H 9.374318 7.323477 9.420892 4.961546 8.060676 40 H 7.073790 6.435400 7.515603 2.703074 5.604243 41 H 3.371247 5.057741 4.093715 3.176224 4.531418 42 H 3.392061 7.730305 4.620837 6.934224 6.071488 43 H 2.137772 7.852120 3.940482 6.552810 4.572799 44 H 2.797295 5.163312 2.684346 3.641835 2.564980 45 H 4.096388 4.613530 3.793067 2.552808 3.055595 46 H 4.260120 7.310133 6.158546 2.615643 3.063795 47 H 4.433351 8.529830 6.745892 3.862470 2.517341 48 H 3.079646 7.765032 5.621509 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185485 8.732049 9.991653 7.243305 5.377517 42 H 11.087152 12.184156 13.834856 11.494659 9.442905 43 H 9.714895 11.114560 13.068596 11.478559 9.188261 44 H 5.966037 7.011610 8.965301 8.253394 6.074677 45 H 4.771268 5.428283 7.243949 6.627370 4.575181 46 H 5.814006 6.860874 8.424754 6.308688 3.967775 47 H 5.432696 7.011857 8.900491 7.515380 5.117027 48 H 6.732081 8.111645 9.907445 8.018073 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956891 4.509765 0.000000 45 H 4.539683 7.164235 6.067633 1.773169 0.000000 46 H 3.523848 6.455177 6.092782 4.758808 4.400522 47 H 4.916983 6.925729 6.014429 4.911440 4.844894 48 H 3.563074 5.188437 4.586214 4.420223 4.745645 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678985374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134922454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000238 -0.000002992 -0.000001869 2 9 -0.000000763 -0.000001432 -0.000001237 3 9 0.000002112 0.000002647 0.000001301 4 8 0.000000489 0.000001103 -0.000000199 5 7 -0.000001855 0.000000546 0.000000471 6 7 -0.000002268 0.000001561 0.000001569 7 7 -0.000002812 0.000001921 0.000001515 8 7 0.000000361 -0.000000820 -0.000000551 9 7 0.000000100 0.000001978 0.000001233 10 6 -0.000002773 0.000002217 0.000002067 11 6 -0.000002657 0.000001526 0.000001545 12 6 -0.000001284 -0.000000409 0.000000096 13 6 0.000000119 -0.000000105 -0.000000046 14 6 0.000000715 -0.000001419 -0.000000921 15 6 0.000002273 -0.000001101 -0.000001049 16 6 0.000000321 -0.000001824 -0.000001202 17 6 -0.000000365 -0.000002520 -0.000001602 18 6 0.000000051 -0.000001476 -0.000000871 19 6 0.000000173 0.000001367 0.000000863 20 6 0.000000034 -0.000000653 -0.000000405 21 6 -0.000000717 -0.000001042 -0.000000665 22 6 -0.000000560 -0.000000432 -0.000000148 23 6 -0.000000004 0.000000726 0.000000501 24 6 0.000000762 0.000001094 0.000000553 25 6 0.000000739 0.000000410 0.000000117 26 6 0.000000871 -0.000000005 0.000000191 27 6 0.000001093 0.000001215 0.000000701 28 6 0.000001387 0.000001591 0.000000785 29 6 0.000001160 0.000000836 0.000000371 30 6 0.000000454 -0.000000211 -0.000000216 31 6 0.000000221 -0.000000461 -0.000000506 32 1 -0.000002955 0.000003048 0.000002478 33 1 -0.000002269 0.000000698 0.000000894 34 1 0.000000504 0.000000425 0.000000191 35 1 0.000000382 -0.000002100 -0.000001257 36 1 -0.000000663 -0.000003146 -0.000001852 37 1 -0.000001306 -0.000001872 -0.000000976 38 1 -0.000001222 -0.000000686 -0.000000213 39 1 0.000001377 0.000001922 0.000000998 40 1 0.000001311 0.000000711 0.000000221 41 1 0.000001494 0.000001793 0.000000985 42 1 0.000001359 0.000001137 0.000000516 43 1 0.000000141 -0.000000811 -0.000000549 44 1 -0.000001678 -0.000001081 -0.000000196 45 1 -0.000001654 -0.000000518 -0.000000051 46 1 0.000002720 -0.000000434 -0.000000766 47 1 0.000002719 -0.000001965 -0.000001740 48 1 0.000002597 -0.000000958 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001184 RMS 0.000000147 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= 1.50D-11 DEPred=-2.43D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00244 0.00293 0.00355 0.00509 0.00795 Eigenvalues --- 0.00889 0.00987 0.01519 0.01624 0.01659 Eigenvalues --- 0.01815 0.01904 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02344 0.02459 Eigenvalues --- 0.02494 0.02611 0.03200 0.03483 0.04679 Eigenvalues --- 0.04846 0.04960 0.05284 0.05544 0.05593 Eigenvalues --- 0.05643 0.06083 0.06371 0.06858 0.06913 Eigenvalues --- 0.07439 0.08485 0.08581 0.09388 0.12810 Eigenvalues --- 0.15402 0.15741 0.15871 0.15947 0.15991 Eigenvalues --- 0.16000 0.16002 0.16007 0.16013 0.16022 Eigenvalues --- 0.16065 0.16109 0.16214 0.17287 0.18595 Eigenvalues --- 0.19390 0.20800 0.21476 0.22020 0.22189 Eigenvalues --- 0.22757 0.22992 0.23477 0.23753 0.24041 Eigenvalues --- 0.24469 0.24749 0.24949 0.24974 0.25091 Eigenvalues --- 0.25241 0.25502 0.25847 0.25986 0.27986 Eigenvalues --- 0.28316 0.29221 0.29905 0.30287 0.30744 Eigenvalues --- 0.31965 0.33717 0.34405 0.34459 0.34605 Eigenvalues --- 0.34612 0.34854 0.34914 0.34997 0.35306 Eigenvalues --- 0.35368 0.35391 0.35423 0.35431 0.35476 Eigenvalues --- 0.35667 0.35921 0.36120 0.36739 0.37085 Eigenvalues --- 0.41257 0.41541 0.42299 0.42528 0.42976 Eigenvalues --- 0.43438 0.44233 0.45388 0.46491 0.46664 Eigenvalues --- 0.46839 0.47050 0.47347 0.47573 0.47816 Eigenvalues --- 0.48323 0.48696 0.49307 0.51668 0.52497 Eigenvalues --- 0.53724 0.54267 0.54935 0.56225 0.59604 Eigenvalues --- 0.64166 0.67468 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.49906736D-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= 2.44355825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 -0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.616567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984251 6.706265 2 9 0 -2.014387 10.796719 2.824211 3 9 0 2.463647 9.476471 0.054205 4 8 0 1.049203 8.394198 4.507267 5 7 0 1.083063 11.159946 5.095569 6 7 0 2.108612 10.875458 5.924732 7 7 0 2.701046 12.489811 4.454084 8 7 0 -0.529426 7.361499 6.476582 9 7 0 3.815002 4.264348 11.912640 10 6 0 3.051117 11.699786 5.501901 11 6 0 1.454259 12.114835 4.224515 12 6 0 -0.144478 10.404087 5.144581 13 6 0 -0.084112 9.167655 4.204794 14 6 0 -1.387661 8.321990 4.372566 15 6 0 -1.376612 7.099727 3.447348 16 6 0 -1.519677 7.874208 5.800052 17 6 0 -2.201419 7.296700 8.061926 18 6 0 -0.888165 7.035727 7.764613 19 6 0 3.016111 4.736558 11.211092 20 6 0 0.111774 6.450663 8.664174 21 6 0 -0.089852 6.417348 10.052414 22 6 0 0.857279 5.852918 10.892012 23 6 0 2.034551 5.316106 10.349396 24 6 0 2.251881 5.351119 8.964618 25 6 0 1.295173 5.914858 8.134208 26 6 0 0.062802 9.644541 2.768817 27 6 0 1.203591 9.323564 2.033329 28 6 0 1.350492 9.800572 0.738716 29 6 0 0.394077 10.599759 0.128403 30 6 0 -0.749444 10.926329 0.851612 31 6 0 -0.894094 10.448235 2.145014 32 1 0 4.024331 11.735889 5.972594 33 1 0 0.793092 12.501577 3.462201 34 1 0 0.850099 7.942040 5.352279 35 1 0 -2.242519 8.956701 4.125370 36 1 0 -2.739549 7.104385 8.979594 37 1 0 -0.985683 6.851904 10.484635 38 1 0 0.697496 5.832485 11.965096 39 1 0 3.163862 4.934748 8.549107 40 1 0 1.454594 5.937114 7.061524 41 1 0 1.972570 8.706203 2.480972 42 1 0 0.543276 10.955753 -0.885246 43 1 0 -1.529939 11.547874 0.425549 44 1 0 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6.302283 9.520390 4.940308 5.874672 18 C 2.541743 6.310388 8.754556 4.026057 5.293271 19 C 8.184123 11.505270 12.134583 7.885957 9.077236 20 C 3.979970 7.583794 9.424351 4.683586 5.987963 21 C 4.700469 8.667735 10.763028 5.996168 6.959761 22 C 6.075080 9.888228 11.539871 6.874584 7.862206 23 C 6.759611 10.151819 11.112322 6.676528 7.915712 24 C 6.290314 9.249875 9.821346 5.529443 7.076591 25 C 4.973015 7.936109 8.907124 4.400265 6.065416 26 C 5.254805 2.375983 3.627868 2.357658 2.958236 27 C 6.423555 3.626440 2.351181 2.647249 3.572694 28 C 7.602493 4.082157 1.346370 4.033688 4.571825 29 C 7.848443 3.620341 2.355929 4.946528 5.045914 30 C 6.926568 2.346918 3.614125 4.796940 4.628588 31 C 5.593920 1.355657 4.073110 3.684524 3.622355 32 H 7.993149 6.874626 6.524418 4.708022 3.122810 33 H 6.729284 3.345970 4.853500 4.245977 2.133529 34 H 4.077172 4.769235 5.746965 0.978843 3.236525 35 H 2.858949 2.265110 6.244401 3.361204 4.105493 36 H 2.451056 7.214426 10.600123 6.001664 6.793055 37 H 4.426902 8.677667 11.295136 6.499874 7.202845 38 H 6.776671 10.749591 12.580431 7.893369 8.701776 39 H 7.115665 9.692853 9.658204 5.725036 7.416855 40 H 4.911201 7.321503 7.915033 3.567328 5.592942 41 H 6.561674 4.514853 2.593004 2.248516 3.694347 42 H 8.887265 4.508548 2.599744 5.991388 6.008596 43 H 7.368483 2.559786 4.514126 5.766982 5.365386 44 H 4.108775 2.313061 6.128056 3.364909 2.072401 45 H 3.472713 3.844674 6.735630 2.717748 2.046475 46 H 4.221850 4.646619 5.538234 2.604042 5.144142 47 H 3.518550 4.379329 6.626884 3.933247 5.938436 48 H 4.646061 3.475214 4.927560 3.337845 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428509 6.389525 0.000000 9 N 9.081497 11.159265 7.616898 0.000000 10 C 1.321597 1.358164 5.708855 9.847174 0.000000 11 C 2.203400 1.322040 5.621478 11.238795 2.086609 12 C 2.430482 3.595002 3.343614 9.958941 3.466748 13 C 3.268458 4.342346 2.936243 9.932593 4.233655 14 C 4.599276 5.839085 2.466981 10.019226 5.691015 15 C 5.704416 6.833288 3.156344 10.327314 6.707199 16 C 4.710364 6.397650 1.304286 8.879957 5.967923 17 C 5.995954 8.001193 2.305011 7.760186 7.316422 18 C 5.206665 7.320455 1.376170 6.856125 6.510856 19 C 8.152008 10.289283 6.471223 1.163349 9.004589 20 C 5.574111 7.803877 2.454857 5.389471 6.796543 21 C 6.461094 8.718097 3.724409 4.831536 7.647025 22 C 7.173954 9.428401 4.867729 3.509040 8.249369 23 C 7.105598 9.309187 5.075066 2.592284 8.079788 24 C 6.307119 8.456216 4.238823 3.509310 7.275627 25 C 5.490994 7.664842 2.858261 4.832212 6.593767 26 C 3.957309 4.230369 4.394375 11.253221 4.541344 27 C 4.286077 4.257646 5.157087 11.402453 4.592470 28 C 5.350223 4.781209 6.512010 12.711419 5.402506 29 C 6.050874 5.254134 7.185998 13.809722 6.094621 30 C 5.823025 5.227635 6.663086 13.695346 6.055385 31 C 4.846136 4.735491 5.331361 12.482891 5.329143 32 H 2.100622 2.150663 6.334509 9.547350 1.081666 33 H 3.230931 2.150410 6.103765 12.181700 3.146732 34 H 3.242915 4.991491 1.871944 8.084207 4.357467 35 H 5.084454 6.085208 3.317764 10.924895 6.118982 36 H 6.859872 8.892870 3.349003 7.722092 8.169693 37 H 6.823222 9.041322 4.065999 5.637483 8.038989 38 H 7.994299 10.234720 5.828122 3.490079 9.040887 39 H 6.579736 8.605950 4.881071 3.490957 7.420506 40 H 5.109528 7.161719 2.511447 5.648274 6.179781 41 H 4.072304 4.328919 4.902357 10.586831 4.387575 42 H 6.988028 5.959678 8.262316 14.807600 6.902066 43 H 6.628139 5.917566 7.425751 14.614083 6.839482 44 H 3.262657 3.967568 4.052655 10.891567 4.125047 45 H 2.527291 4.201078 2.745481 9.134489 3.762569 46 H 5.591096 6.853017 2.959148 9.580231 6.575723 47 H 6.617684 7.836871 3.472863 10.541551 7.684961 48 H 6.028986 6.810036 4.157531 11.270974 6.880163 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544924 1.562862 0.000000 15 C 5.811121 3.913764 2.553548 1.532996 0.000000 16 C 5.413828 2.953151 2.505734 1.501883 2.481029 17 C 7.162690 4.732627 4.781310 3.914690 4.691848 18 C 6.619409 4.331684 4.226574 3.661960 4.345279 19 C 10.280594 8.883286 8.850661 8.888980 9.228017 20 C 7.320907 5.299318 5.225561 4.916104 5.463685 21 C 8.295181 6.323282 6.462111 6.129652 6.763748 22 C 9.166434 7.399299 7.522804 7.323882 7.871964 23 C 9.169167 7.597751 7.555084 7.514610 7.902886 24 C 8.297748 6.772570 6.532896 6.569572 6.831095 25 C 7.331488 5.582441 5.284260 5.209783 5.523496 26 C 3.187093 2.502824 1.520208 2.534757 3.001398 27 C 3.557433 3.558752 2.529377 3.631772 3.688136 28 C 4.185377 4.691568 3.804256 4.784198 4.697695 29 C 4.494171 5.048799 4.347016 5.135732 5.138186 30 C 4.200634 4.366727 3.844403 4.425723 4.666269 31 C 3.551991 3.092131 2.557079 3.118737 3.625108 32 H 3.131238 4.454018 5.157543 6.595791 7.552553 33 H 1.080664 2.847614 3.526467 4.801396 5.821325 34 H 4.364525 2.663456 1.921355 2.472200 3.049016 35 H 4.863107 2.745085 2.170146 1.093045 2.158209 36 H 8.081053 5.685926 5.840133 4.953269 5.697664 37 H 8.534686 6.468525 6.753661 6.299217 7.052493 38 H 9.997860 8.253962 8.482721 8.257846 8.857757 39 H 8.554442 7.242208 6.880399 7.045088 7.164564 40 H 6.798004 5.117183 4.578746 4.582199 4.735997 41 H 3.863595 3.802567 2.722947 3.875165 3.838185 42 H 5.318179 6.093945 5.431337 6.189493 6.109524 43 H 4.864055 5.049457 4.694524 5.099561 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225844 45 H 3.309903 1.091116 2.181705 2.753192 4.188169 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711520 3.507577 2.172283 1.092946 48 H 5.768980 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850546 6.217399 5.715612 10.202075 6.705109 27 C 4.868781 7.214309 6.515923 10.419078 7.308470 28 C 6.129100 8.515565 7.875225 11.751135 8.693055 29 C 6.577134 8.977059 8.523976 12.809301 9.494951 30 C 5.864790 8.201894 7.933827 12.641657 9.044856 31 C 4.514009 6.830163 6.574583 11.406434 7.713094 32 H 6.758579 7.926644 7.031036 8.800512 7.105373 33 H 5.676882 7.564080 7.156318 11.192973 8.008638 34 H 2.412663 4.131636 3.108427 7.020855 3.706478 35 H 2.121049 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026874 2.681381 4.593320 2.152995 41 H 4.889202 7.110269 6.236277 9.646867 6.839738 42 H 7.644927 10.048577 9.603941 13.824424 10.567567 43 H 6.510086 8.765707 8.639051 13.542103 9.826075 44 H 3.359326 5.080103 4.953208 9.799764 6.063423 45 H 2.559079 3.872508 3.486171 8.044682 4.415592 46 H 2.756284 4.797774 4.168815 8.517944 5.050222 47 H 2.702938 4.532678 4.420992 9.432991 5.596839 48 H 3.435155 5.726846 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949207 7.849426 6.649563 27 C 8.626981 9.520587 9.268613 8.057419 6.989162 28 C 10.013279 10.904891 10.627489 9.395509 8.354348 29 C 10.780201 11.772949 11.622256 10.444058 9.319506 30 C 10.267459 11.363569 11.376868 10.291345 9.073671 31 C 8.911893 10.034651 10.110766 9.076605 7.823992 32 H 7.865005 8.297003 8.020551 7.270424 6.782719 33 H 9.012676 9.970501 10.030238 9.139678 8.091020 34 H 5.029857 5.920568 5.767983 4.661207 3.470834 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406591 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174299 8.951575 8.567887 7.305632 6.341100 42 H 11.858768 12.839055 12.658859 11.460850 10.359852 43 H 11.003303 12.152292 12.248399 11.207928 9.956685 44 H 7.008990 8.164320 8.484992 7.726772 6.498035 45 H 5.334342 6.431881 6.740045 6.042480 4.861830 46 H 6.414724 7.393658 7.255676 6.089227 4.861903 47 H 6.811123 7.960443 8.092356 7.110083 5.798264 48 H 7.818086 8.910453 8.888919 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387493 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507417 5.412365 6.187758 6.973099 7.047608 33 H 3.029317 3.508555 3.876015 3.858799 3.417016 34 H 3.192589 3.612339 4.998950 5.878802 5.632098 35 H 2.761859 4.048074 5.009119 5.062314 4.101975 36 H 7.271817 8.289977 9.586967 10.019024 9.199558 37 H 8.272363 9.073401 10.446784 11.099626 10.461925 38 H 9.975277 10.539628 11.924920 12.764257 12.310581 39 H 8.075300 8.096896 9.379059 10.520091 10.510206 40 H 5.840328 6.067437 7.410468 8.422181 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739387 3.977535 4.907896 4.960301 4.030890 45 H 3.453173 4.465105 5.683950 6.108612 5.413796 46 H 3.330037 3.685499 4.786098 5.491257 5.257747 47 H 4.009216 4.748965 5.679628 6.002487 5.433573 48 H 2.665095 3.207626 3.966955 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363908 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428293 4.985362 4.936094 0.000000 35 H 2.822187 7.099968 4.713902 3.478381 0.000000 36 H 7.829338 8.731722 8.488278 5.171524 5.219349 37 H 9.082471 8.325387 9.186807 5.558738 6.815428 38 H 10.966874 9.045888 10.806718 6.942828 8.936762 39 H 9.374324 7.323547 9.420937 4.961553 8.060677 40 H 7.073799 6.435458 7.515643 2.703084 5.604245 41 H 3.371247 5.057682 4.093757 3.176207 4.531421 42 H 3.392062 7.730222 4.620853 6.934215 6.071502 43 H 2.137771 7.852069 3.940467 6.552809 4.572814 44 H 2.797318 5.163314 2.684334 3.641832 2.564978 45 H 4.096404 4.613536 3.793062 2.552803 3.055611 46 H 4.260118 7.310127 6.158561 2.615636 3.063795 47 H 4.433355 8.529829 6.745894 3.862465 2.517341 48 H 3.079645 7.765014 5.621516 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307885 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185474 8.732027 9.991630 7.243293 5.377509 42 H 11.087158 12.184150 13.834846 11.494651 9.442902 43 H 9.714909 11.114566 13.068600 11.478563 9.188267 44 H 5.966017 7.011585 8.965281 8.253395 6.074679 45 H 4.771269 5.428270 7.243935 6.627369 4.575185 46 H 5.814011 6.860877 8.424755 6.308683 3.967769 47 H 5.432702 7.011861 8.900493 7.515371 5.117017 48 H 6.732084 8.111646 9.907445 8.018070 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956914 4.509794 0.000000 45 H 4.539665 7.164239 6.067653 1.773169 0.000000 46 H 3.523847 6.455174 6.092779 4.758805 4.400524 47 H 4.916986 6.925737 6.014435 4.911437 4.844904 48 H 3.563083 5.188443 4.586213 4.420225 4.745652 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676374622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132311590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000013 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2843 877. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000193 -0.000003045 -0.000001899 2 9 -0.000000216 -0.000001765 -0.000000587 3 9 0.000002126 0.000002615 0.000001283 4 8 0.000000754 0.000000387 0.000000957 5 7 -0.000002229 0.000000880 0.000001158 6 7 -0.000002197 0.000001277 0.000001030 7 7 -0.000002844 0.000002421 0.000002250 8 7 0.000000500 -0.000000965 -0.000000733 9 7 0.000000144 0.000001959 0.000001221 10 6 -0.000002673 0.000002373 0.000001880 11 6 -0.000002099 0.000000719 0.000000742 12 6 -0.000001579 -0.000000321 -0.000000046 13 6 0.000000185 -0.000000220 -0.000000224 14 6 0.000000793 -0.000001177 -0.000000999 15 6 0.000002328 -0.000001171 -0.000001228 16 6 0.000000419 -0.000001409 -0.000000997 17 6 -0.000000381 -0.000002572 -0.000001519 18 6 -0.000000003 -0.000001296 -0.000000918 19 6 0.000000050 0.000001422 0.000000890 20 6 0.000000020 -0.000000708 -0.000000449 21 6 -0.000000678 -0.000001071 -0.000000453 22 6 -0.000000761 -0.000000352 -0.000000104 23 6 0.000000139 0.000000674 0.000000360 24 6 0.000000832 0.000001093 0.000000544 25 6 0.000000799 0.000000394 0.000000123 26 6 0.000000091 0.000000392 -0.000000150 27 6 0.000001274 0.000001310 0.000000460 28 6 0.000001537 0.000001573 0.000000723 29 6 0.000001077 0.000000900 0.000000319 30 6 0.000000466 -0.000000225 -0.000000227 31 6 0.000000084 -0.000000619 -0.000000214 32 1 -0.000003045 0.000003062 0.000002491 33 1 -0.000002317 0.000000686 0.000000819 34 1 0.000000613 0.000000467 0.000000210 35 1 0.000000320 -0.000001855 -0.000001406 36 1 -0.000000726 -0.000003152 -0.000001899 37 1 -0.000001292 -0.000001902 -0.000000963 38 1 -0.000001245 -0.000000686 -0.000000216 39 1 0.000001374 0.000001935 0.000000968 40 1 0.000001345 0.000000705 0.000000198 41 1 0.000001412 0.000001901 0.000000836 42 1 0.000001374 0.000001155 0.000000453 43 1 0.000000169 -0.000000816 -0.000000542 44 1 -0.000002003 -0.000000959 -0.000000465 45 1 -0.000001767 -0.000000733 -0.000000133 46 1 0.000002697 -0.000000428 -0.000000759 47 1 0.000002732 -0.000001895 -0.000001701 48 1 0.000002596 -0.000000960 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001275 RMS 0.000000158 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 157 246 DE= -1.55D-11 DEPred=-2.62D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.88944101D-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= 2.58155766D-03 Quartic linear search produced a step of -0.30972. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 -0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 -0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 -0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 -0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 -0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 -0.00000 0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 -0.00000 0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 -0.00000 0.00000 2.19841 R16 2.04405 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0.00000 2.65127 R35 2.61887 -0.00000 -0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 -0.00000 0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 -0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 -0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 -0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 0.00000 2.62198 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.62011 0.00000 -0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 0.00000 -0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 -0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 -0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 -0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 -0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 -0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 -0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 0.00000 -0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 -0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 -0.00000 0.00000 0.00000 0.03241 D103 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 -0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 0.00000 -0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D114 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D123 -0.00976 -0.00000 -0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.457398D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995446 7.984266 6.706270 2 9 0 -2.014376 10.796713 2.824223 3 9 0 2.463651 9.476472 0.054204 4 8 0 1.049212 8.394195 4.507277 5 7 0 1.083061 11.159961 5.095554 6 7 0 2.108628 10.875478 5.924696 7 7 0 2.701015 12.489854 4.454054 8 7 0 -0.529423 7.361497 6.476587 9 7 0 3.814984 4.264314 11.912642 10 6 0 3.051115 11.699823 5.501857 11 6 0 1.454230 12.114861 4.224501 12 6 0 -0.144471 10.404087 5.144581 13 6 0 -0.084101 9.167652 4.204799 14 6 0 -1.387652 8.321990 4.372570 15 6 0 -1.376602 7.099724 3.447355 16 6 0 -1.519672 7.874213 5.800057 17 6 0 -2.201417 7.296711 8.061931 18 6 0 -0.888164 7.035729 7.764618 19 6 0 3.016096 4.736530 11.211095 20 6 0 0.111771 6.450657 8.664180 21 6 0 -0.089856 6.417342 10.052419 22 6 0 0.857271 5.852904 10.892016 23 6 0 2.034540 5.316086 10.349400 24 6 0 2.251871 5.351099 8.964622 25 6 0 1.295166 5.914845 8.134213 26 6 0 0.062812 9.644536 2.768821 27 6 0 1.203600 9.323562 2.033331 28 6 0 1.350497 9.800571 0.738718 29 6 0 0.394080 10.599757 0.128407 30 6 0 -0.749440 10.926325 0.851619 31 6 0 -0.894086 10.448230 2.145021 32 1 0 4.024336 11.735936 5.972534 33 1 0 0.793045 12.501601 3.462201 34 1 0 0.850105 7.942037 5.352288 35 1 0 -2.242509 8.956701 4.125370 36 1 0 -2.739548 7.104399 8.979600 37 1 0 -0.985683 6.851903 10.484641 38 1 0 0.697488 5.832471 11.965100 39 1 0 3.163849 4.934723 8.549110 40 1 0 1.454587 5.937101 7.061528 41 1 0 1.972581 8.706202 2.480972 42 1 0 0.543276 10.955752 -0.885242 43 1 0 -1.529937 11.547870 0.425558 44 1 0 -0.974902 11.057096 4.874072 45 1 0 -0.276472 10.078921 6.177720 46 1 0 -0.498326 6.482901 3.651055 47 1 0 -2.273687 6.494701 3.601357 48 1 0 -1.346453 7.412719 2.400453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893123 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.621999 4.241502 4.796021 0.000000 5 N 5.414210 3.858110 5.491391 2.827840 0.000000 6 N 5.917900 5.159293 6.045323 3.047656 1.349146 7 N 7.604109 5.268586 5.338116 4.416527 2.190414 8 N 2.553794 5.229298 7.394499 2.727038 4.351516 9 N 9.344855 12.619551 13.023642 8.918792 10.074029 10 C 7.198394 5.800391 5.913148 3.990487 2.080810 11 C 6.559010 3.966046 5.037004 3.753313 1.344743 12 C 4.052464 3.005788 5.794369 2.422954 1.442423 13 C 4.016677 2.878505 4.879943 1.405037 2.474875 14 C 2.853982 2.985702 5.900310 2.441652 3.831607 15 C 3.744809 3.802996 5.648889 2.946805 5.025139 16 C 1.735294 4.200158 7.172790 2.922469 4.250492 17 C 1.714943 6.302269 9.520395 4.940306 5.874683 18 C 2.541743 6.310377 8.754563 4.026056 5.293291 19 C 8.184123 11.505264 12.134598 7.885957 9.077276 20 C 3.979970 7.583785 9.424361 4.683586 5.987991 21 C 4.700470 8.667727 10.763037 5.996167 6.959790 22 C 6.075080 9.888220 11.539882 6.874583 7.862240 23 C 6.759611 10.151812 11.112336 6.676528 7.915749 24 C 6.290314 9.249869 9.821359 5.529443 7.076629 25 C 4.973015 7.936101 8.907137 4.400265 6.065450 26 C 5.254802 2.375982 3.627868 2.357662 2.958227 27 C 6.423556 3.626439 2.351181 2.647257 3.572689 28 C 7.602491 4.082157 1.346370 4.033696 4.571814 29 C 7.848437 3.620342 2.355929 4.946535 5.045897 30 C 6.926557 2.346919 3.614125 4.796944 4.628567 31 C 5.593910 1.355657 4.073110 3.684525 3.622336 32 H 7.993168 6.874595 6.524380 4.708033 3.122810 33 H 6.729262 3.345934 4.853532 4.246009 2.133530 34 H 4.077170 4.769229 5.746975 0.978843 3.236544 35 H 2.858949 2.265098 6.244397 3.361204 4.105487 36 H 2.451056 7.214411 10.600128 6.001662 6.793066 37 H 4.426903 8.677657 11.295144 6.499872 7.202869 38 H 6.776671 10.749584 12.580442 7.893369 8.701809 39 H 7.115665 9.692847 9.658219 5.725037 7.416895 40 H 4.911200 7.321495 7.915046 3.567329 5.592974 41 H 6.561679 4.514852 2.593004 2.248526 3.694350 42 H 8.887258 4.508549 2.599745 5.991395 6.008577 43 H 7.368469 2.559787 4.514127 5.766984 5.365361 44 H 4.108751 2.313048 6.128062 3.364910 2.072401 45 H 3.472717 3.844669 6.735627 2.717742 2.046476 46 H 4.221853 4.646615 5.538241 2.604041 5.144147 47 H 3.518555 4.379325 6.626886 3.933246 5.938437 48 H 4.646064 3.475215 4.927561 3.337846 5.216123 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428540 6.389556 0.000000 9 N 9.081555 11.159345 7.616897 0.000000 10 C 1.321597 1.358164 5.708890 9.847257 0.000000 11 C 2.203400 1.322040 5.621498 11.238851 2.086609 12 C 2.430482 3.595003 3.343619 9.958954 3.466749 13 C 3.268452 4.342353 2.936244 9.932595 4.233654 14 C 4.599280 5.839087 2.466980 10.019224 5.691019 15 C 5.704416 6.833294 3.156340 10.327304 6.707202 16 C 4.710381 6.397661 1.304286 8.879956 5.967940 17 C 5.995985 8.001210 2.305011 7.760187 7.316452 18 C 5.206703 7.320487 1.376170 6.856125 6.510897 19 C 8.152067 10.289359 6.471223 1.163349 9.004670 20 C 5.574159 7.803925 2.454857 5.389471 6.796600 21 C 6.461145 8.718145 3.724409 4.831536 7.647085 22 C 7.174010 9.428460 4.867729 3.509041 8.249438 23 C 7.105655 9.309256 5.075066 2.592284 8.079864 24 C 6.307173 8.456286 4.238822 3.509309 7.275701 25 C 5.491044 7.664902 2.858260 4.832211 6.593832 26 C 3.957288 4.230362 4.394376 11.253225 4.541326 27 C 4.286052 4.257647 5.157092 11.402461 4.592451 28 C 5.350192 4.781199 6.512014 12.711429 5.402476 29 C 6.050840 5.254106 7.185999 13.809730 6.094583 30 C 5.822993 5.227600 6.663083 13.695350 6.055347 31 C 4.846110 4.735464 5.331357 12.482892 5.329113 32 H 2.100622 2.150663 6.334549 9.547453 1.081666 33 H 3.230931 2.150410 6.103779 12.181748 3.146732 34 H 3.242932 4.991526 1.871944 8.084207 4.357496 35 H 5.084454 6.085198 3.317765 10.924895 6.118978 36 H 6.859905 8.892886 3.349004 7.722093 8.169725 37 H 6.823270 9.041362 4.066000 5.637483 8.039042 38 H 7.994355 10.234778 5.828122 3.490079 9.040957 39 H 6.579788 8.606027 4.881070 3.490956 7.420583 40 H 5.109572 7.161779 2.511446 5.648274 6.179842 41 H 4.072285 4.328936 4.902366 10.586842 4.387568 42 H 6.987992 5.959647 8.262317 14.807609 6.902024 43 H 6.628106 5.917522 7.425746 14.614085 6.839440 44 H 3.262660 3.967566 4.052648 10.891573 4.125048 45 H 2.527297 4.201078 2.745487 9.134495 3.762572 46 H 5.591098 6.853033 2.959143 9.580219 6.575733 47 H 6.617688 7.836875 3.472857 10.541537 7.684966 48 H 6.028978 6.810035 4.157527 11.270965 6.880158 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324589 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811124 3.913763 2.553548 1.532996 0.000000 16 C 5.413831 2.953149 2.505733 1.501883 2.481029 17 C 7.162695 4.732626 4.781309 3.914690 4.691848 18 C 6.619428 4.331687 4.226574 3.661959 4.345276 19 C 10.280647 8.883298 8.850664 8.888979 9.228008 20 C 7.320939 5.299325 5.225563 4.916103 5.463680 21 C 8.295212 6.323289 6.462113 6.129653 6.763744 22 C 9.166473 7.399309 7.522806 7.323882 7.871958 23 C 9.169215 7.597762 7.555086 7.514609 7.902878 24 C 8.297798 6.772581 6.532898 6.569570 6.831086 25 C 7.331531 5.582450 5.284262 5.209781 5.523488 26 C 3.187092 2.502822 1.520208 2.534755 3.001398 27 C 3.557442 3.558752 2.529379 3.631773 3.688138 28 C 4.185377 4.691566 3.804257 4.784197 4.697697 29 C 4.494157 5.048795 4.347016 5.135729 5.138187 30 C 4.200608 4.366720 3.844401 4.425717 4.666268 31 C 3.551969 3.092125 2.557077 3.118731 3.625105 32 H 3.131238 4.454018 5.157541 6.595797 7.552557 33 H 1.080664 2.847613 3.526479 4.801392 5.821328 34 H 4.364554 2.663460 1.921355 2.472199 3.049014 35 H 4.863093 2.745083 2.170146 1.093045 2.158209 36 H 8.081056 5.685925 5.840132 4.953269 5.697664 37 H 8.534709 6.468531 6.753663 6.299218 7.052490 38 H 9.997898 8.253972 8.482723 8.257846 8.857751 39 H 8.554498 7.242220 6.880401 7.045085 7.164554 40 H 6.798047 5.117191 4.578747 4.582196 4.735987 41 H 3.863618 3.802570 2.722950 3.875168 3.838189 42 H 5.318162 6.093940 5.431337 6.189489 6.109524 43 H 4.864021 5.049449 4.694522 5.099554 5.379663 44 H 2.727909 1.090509 2.193502 2.811169 4.225834 45 H 3.309902 1.091116 2.181705 2.753197 4.188173 46 H 5.988346 4.210883 2.772382 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610159 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148580 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715612 10.202078 6.705111 27 C 4.868783 7.214312 6.515928 10.419086 7.308477 28 C 6.129101 8.515566 7.875229 11.751145 8.693061 29 C 6.577131 8.977055 8.523976 12.809308 9.494954 30 C 5.864784 8.201886 7.933823 12.641660 9.044854 31 C 4.514002 6.830155 6.574578 11.406434 7.713091 32 H 6.758600 7.926683 7.031086 8.800611 7.105442 33 H 5.676879 7.564073 7.156327 11.193018 8.008660 34 H 2.412662 4.131634 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824478 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175213 5.882381 4.631249 2.673439 3.409762 40 H 3.766952 4.026874 2.681381 4.593319 2.152995 41 H 4.889208 7.110276 6.236286 9.646878 6.839748 42 H 7.644924 10.048574 9.603941 13.824433 10.567570 43 H 6.510077 8.765697 8.639045 13.542104 9.826071 44 H 3.359311 5.080087 4.953198 9.799769 6.063419 45 H 2.559084 3.872513 3.486177 8.044688 4.415599 46 H 2.756284 4.797774 4.168812 8.517932 5.050215 47 H 2.702938 4.532677 4.420987 9.432978 5.596831 48 H 3.435155 5.726846 5.396890 10.189271 6.502788 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967991 8.999663 8.949210 7.849429 6.649565 27 C 8.626988 9.520594 9.268621 8.057427 6.989170 28 C 10.013285 10.904898 10.627498 9.395518 8.354356 29 C 10.780204 11.772954 11.622262 10.444065 9.319511 30 C 10.267458 11.363569 11.376870 10.291347 9.073672 31 C 8.911890 10.034650 10.110766 9.076604 7.823991 32 H 7.865080 8.297088 8.020644 7.270514 6.782796 33 H 9.012696 9.970529 10.030277 9.139720 8.091055 34 H 5.029856 5.920567 5.767983 4.661208 3.470834 35 H 6.797953 8.064099 8.383661 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567898 7.305644 6.341111 42 H 11.858771 12.839060 12.658866 11.460858 10.359858 43 H 11.003300 12.152290 12.248399 11.207928 9.956683 44 H 7.008987 8.164320 8.484996 7.726775 6.498036 45 H 5.334348 6.431888 6.740051 6.042486 4.861835 46 H 6.414718 7.393650 7.255666 6.089216 4.861893 47 H 6.811116 7.960434 8.092344 7.110071 5.798252 48 H 7.818082 8.910448 8.888911 7.764440 6.488281 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507395 5.412340 6.187720 6.973054 7.047565 33 H 3.029329 3.508584 3.876039 3.858804 3.417000 34 H 3.192591 3.612347 4.998957 5.878807 5.632099 35 H 2.761855 4.048072 5.009114 5.062306 4.101965 36 H 7.271815 8.289980 9.586968 10.019020 9.199550 37 H 8.272364 9.073406 10.446789 11.099628 10.461923 38 H 9.975280 10.539635 11.924927 12.764262 12.310581 39 H 8.075303 8.096905 9.379070 10.520099 10.510209 40 H 5.840330 6.067444 7.410477 8.422185 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739390 3.977540 4.907901 4.960303 4.030889 45 H 3.453172 4.465103 5.683947 6.108609 5.413792 46 H 3.330037 3.685503 4.786103 5.491260 5.257748 47 H 4.009215 4.748967 5.679629 6.002487 5.433570 48 H 2.665095 3.207627 3.966956 4.283557 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363876 0.000000 33 H 2.966093 4.162843 0.000000 34 H 4.428292 4.985391 4.936123 0.000000 35 H 2.822178 7.099965 4.713883 3.478381 0.000000 36 H 7.829330 8.731765 8.488268 5.171522 5.219351 37 H 9.082468 8.325454 9.186818 5.558737 6.815432 38 H 10.966873 9.045975 10.806744 6.942827 8.936765 39 H 9.374325 7.323639 9.420988 4.961554 8.060676 40 H 7.073797 6.435527 7.515681 2.703085 5.604243 41 H 3.371247 5.057667 4.093797 3.176217 4.531421 42 H 3.392062 7.730172 4.620855 6.934220 6.071494 43 H 2.137771 7.852023 3.940438 6.552809 4.572803 44 H 2.797315 5.163315 2.684327 3.641831 2.564964 45 H 4.096401 4.613540 3.793058 2.552800 3.055621 46 H 4.260117 7.310137 6.158576 2.615633 3.063795 47 H 4.433351 8.529837 6.745892 3.862462 2.517342 48 H 3.079644 7.765008 5.621520 3.717308 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732037 9.991640 7.243305 5.377521 42 H 11.087153 12.184151 13.834851 11.494660 9.442908 43 H 9.714897 11.114561 13.068598 11.478565 9.188265 44 H 5.965999 7.011579 8.965281 8.253400 6.074679 45 H 4.771274 5.428277 7.243942 6.627373 4.575189 46 H 5.814011 6.860873 8.424748 6.308670 3.967757 47 H 5.432702 7.011857 8.900485 7.515357 5.117004 48 H 6.732084 8.111644 9.907440 8.018060 5.634617 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465567 5.956915 4.509790 0.000000 45 H 4.539664 7.164235 6.067648 1.773169 0.000000 46 H 3.523853 6.455178 6.092780 4.758797 4.400524 47 H 4.916990 6.925737 6.014431 4.911425 4.844909 48 H 3.563084 5.188444 4.586213 4.420218 4.745655 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327079 0.0737505 0.0661742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8673094671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8129031307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000013 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2726 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000240 -0.000003029 -0.000001947 2 9 -0.000000603 -0.000001533 -0.000000971 3 9 0.000002020 0.000002653 0.000001352 4 8 0.000000710 0.000000809 0.000000338 5 7 -0.000001969 0.000000574 0.000000676 6 7 -0.000002342 0.000001630 0.000001435 7 7 -0.000002943 0.000002132 0.000001876 8 7 0.000000459 -0.000000879 -0.000000611 9 7 0.000000100 0.000001995 0.000001197 10 6 -0.000002602 0.000002191 0.000002016 11 6 -0.000002354 0.000001202 0.000001097 12 6 -0.000001477 -0.000000347 0.000000074 13 6 0.000000069 -0.000000143 -0.000000147 14 6 0.000000742 -0.000001314 -0.000000891 15 6 0.000002302 -0.000001235 -0.000001189 16 6 0.000000392 -0.000001604 -0.000001081 17 6 -0.000000298 -0.000002586 -0.000001493 18 6 0.000000019 -0.000001384 -0.000000947 19 6 0.000000295 0.000001262 0.000001085 20 6 0.000000030 -0.000000684 -0.000000457 21 6 -0.000000690 -0.000001103 -0.000000536 22 6 -0.000000894 -0.000000264 -0.000000069 23 6 0.000000061 0.000000732 0.000000301 24 6 0.000000823 0.000001091 0.000000401 25 6 0.000000729 0.000000473 0.000000134 26 6 0.000000521 0.000000135 0.000000031 27 6 0.000001067 0.000001245 0.000000679 28 6 0.000001625 0.000001549 0.000000636 29 6 0.000001072 0.000000856 0.000000409 30 6 0.000000388 -0.000000208 -0.000000224 31 6 0.000000281 -0.000000489 -0.000000386 32 1 -0.000002979 0.000003045 0.000002493 33 1 -0.000002289 0.000000664 0.000000851 34 1 0.000000533 0.000000519 0.000000122 35 1 0.000000382 -0.000002007 -0.000001282 36 1 -0.000000725 -0.000003121 -0.000001894 37 1 -0.000001283 -0.000001899 -0.000000964 38 1 -0.000001217 -0.000000695 -0.000000185 39 1 0.000001407 0.000001916 0.000000980 40 1 0.000001341 0.000000684 0.000000231 41 1 0.000001476 0.000001830 0.000000919 42 1 0.000001374 0.000001145 0.000000475 43 1 0.000000174 -0.000000814 -0.000000560 44 1 -0.000001719 -0.000000939 -0.000000304 45 1 -0.000001767 -0.000000757 -0.000000124 46 1 0.000002688 -0.000000427 -0.000000753 47 1 0.000002720 -0.000001914 -0.000001715 48 1 0.000002589 -0.000000955 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001347 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 0.000000046 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 Trust test= 0.00D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.60489697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93028 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 -0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D11 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0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000035 0.000004 NO Predicted change in Energy=-2.082814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995455 7.984243 6.706259 2 9 0 -2.014388 10.796723 2.824217 3 9 0 2.463630 9.476467 0.054190 4 8 0 1.049203 8.394199 4.507264 5 7 0 1.083069 11.159937 5.095576 6 7 0 2.108599 10.875450 5.924762 7 7 0 2.701073 12.489784 4.454109 8 7 0 -0.529425 7.361503 6.476579 9 7 0 3.815009 4.264368 11.912643 10 6 0 3.051119 11.699767 5.501940 11 6 0 1.454287 12.114814 4.224519 12 6 0 -0.144480 10.404088 5.144576 13 6 0 -0.084113 9.167655 4.204790 14 6 0 -1.387662 8.321991 4.372563 15 6 0 -1.376615 7.099728 3.447344 16 6 0 -1.519677 7.874209 5.800048 17 6 0 -2.201421 7.296694 8.061920 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016117 4.736575 11.211094 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089854 6.417347 10.052410 22 6 0 0.857278 5.852920 10.892010 23 6 0 2.034556 5.316119 10.349396 24 6 0 2.251890 5.351138 8.964619 25 6 0 1.295181 5.914872 8.134208 26 6 0 0.062798 9.644541 2.768813 27 6 0 1.203584 9.323562 2.033319 28 6 0 1.350479 9.800570 0.738706 29 6 0 0.394063 10.599760 0.128398 30 6 0 -0.749454 10.926333 0.851612 31 6 0 -0.894098 10.448238 2.145014 32 1 0 4.024324 11.735868 5.972651 33 1 0 0.793138 12.501552 3.462188 34 1 0 0.850099 7.942044 5.352278 35 1 0 -2.242520 8.956703 4.125368 36 1 0 -2.739552 7.104375 8.979587 37 1 0 -0.985689 6.851894 10.484631 38 1 0 0.697492 5.832483 11.965093 39 1 0 3.163875 4.934774 8.549108 40 1 0 1.454605 5.937131 7.061524 41 1 0 1.972563 8.706199 2.480959 42 1 0 0.543258 10.955754 -0.885252 43 1 0 -1.529949 11.547880 0.425552 44 1 0 -0.974893 11.057114 4.874055 45 1 0 -0.276505 10.078919 6.177711 46 1 0 -0.498339 6.482904 3.651040 47 1 0 -2.273700 6.494705 3.601346 48 1 0 -1.346468 7.412726 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893136 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241504 4.796017 0.000000 5 N 5.414211 3.858138 5.491412 2.827819 0.000000 6 N 5.917870 5.159321 6.045396 3.047658 1.349146 7 N 7.604111 5.268641 5.338142 4.416482 2.190414 8 N 2.553794 5.229302 7.394494 2.727036 4.351483 9 N 9.344855 12.619549 13.023637 8.918790 10.073965 10 C 7.198371 5.800435 5.913222 3.990467 2.080810 11 C 6.559028 3.966096 5.036993 3.753266 1.344743 12 C 4.052476 3.005791 5.794373 2.422952 1.442423 13 C 4.016681 2.878507 4.879943 1.405037 2.474873 14 C 2.853981 2.985709 5.900306 2.441653 3.831605 15 C 3.744802 3.803000 5.648882 2.946808 5.025138 16 C 1.735294 4.200166 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520391 4.940308 5.874667 18 C 2.541743 6.310383 8.754559 4.026056 5.293260 19 C 8.184123 11.505262 12.134592 7.885956 9.077214 20 C 3.979970 7.583788 9.424355 4.683585 5.987947 21 C 4.700469 8.667730 10.763035 5.996169 6.959750 22 C 6.075079 9.888221 11.539879 6.874584 7.862191 23 C 6.759611 10.151811 11.112330 6.676526 7.915691 24 C 6.290315 9.249868 9.821350 5.529438 7.076566 25 C 4.973016 7.936101 8.907128 4.400260 6.065392 26 C 5.254806 2.375983 3.627867 2.357660 2.958244 27 C 6.423555 3.626439 2.351181 2.647254 3.572704 28 C 7.602491 4.082157 1.346369 4.033693 4.571838 29 C 7.848441 3.620342 2.355929 4.946532 5.045928 30 C 6.926565 2.346919 3.614125 4.796942 4.628600 31 C 5.593919 1.355657 4.073110 3.684525 3.622364 32 H 7.993132 6.874640 6.524481 4.708020 3.122810 33 H 6.729302 3.345990 4.853467 4.245951 2.133529 34 H 4.077172 4.769231 5.746971 0.978843 3.236512 35 H 2.858949 2.265107 6.244397 3.361204 4.105494 36 H 2.451056 7.214421 10.600125 6.001664 6.793052 37 H 4.426902 8.677662 11.295144 6.499876 7.202839 38 H 6.776670 10.749585 12.580441 7.893371 8.701764 39 H 7.115666 9.692844 9.658207 5.725030 7.416825 40 H 4.911202 7.321496 7.915034 3.567320 5.592914 41 H 6.561675 4.514853 2.593004 2.248522 3.694355 42 H 8.887261 4.508548 2.599744 5.991392 6.008610 43 H 7.368480 2.559787 4.514126 5.766984 5.365397 44 H 4.108792 2.313047 6.128050 3.364909 2.072402 45 H 3.472710 3.844658 6.735637 2.717751 2.046474 46 H 4.221845 4.646620 5.538232 2.604046 5.144140 47 H 3.518542 4.379330 6.626878 3.933249 5.938435 48 H 4.646057 3.475218 4.927553 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428487 6.389505 0.000000 9 N 9.081462 11.159213 7.616898 0.000000 10 C 1.321597 1.358164 5.708830 9.847121 0.000000 11 C 2.203400 1.322040 5.621463 11.238761 2.086609 12 C 2.430481 3.595003 3.343612 9.958938 3.466748 13 C 3.268463 4.342345 2.936242 9.932592 4.233658 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833288 3.156347 10.327319 6.707201 16 C 4.710349 6.397642 1.304286 8.879957 5.967909 17 C 5.995933 8.001183 2.305011 7.760187 7.316400 18 C 5.206639 7.320435 1.376170 6.856126 6.510828 19 C 8.151974 10.289234 6.471224 1.163349 9.004538 20 C 5.574080 7.803846 2.454857 5.389471 6.796506 21 C 6.461065 8.718070 3.724409 4.831536 7.646990 22 C 7.173922 9.428367 4.867730 3.509041 8.249327 23 C 7.105563 9.309142 5.075067 2.592284 8.079739 24 C 6.307082 8.456166 4.238823 3.509310 7.275575 25 C 5.490959 7.664798 2.858261 4.832212 6.593721 26 C 3.957329 4.230381 4.394374 11.253221 4.541365 27 C 4.286109 4.257659 5.157087 11.402457 4.592501 28 C 5.350260 4.781234 6.512010 12.711424 5.402548 29 C 6.050907 5.254167 7.185997 13.809725 6.094663 30 C 5.823049 5.227667 6.663083 13.695346 6.055419 31 C 4.846152 4.735513 5.331358 12.482889 5.329166 32 H 2.100622 2.150663 6.334480 9.547283 1.081666 33 H 3.230931 2.150410 6.103756 12.181670 3.146733 34 H 3.242905 4.991468 1.871942 8.084206 4.357450 35 H 5.084451 6.085215 3.317764 10.924895 6.118984 36 H 6.859849 8.892861 3.349004 7.722093 8.169671 37 H 6.823197 9.041305 4.066000 5.637483 8.038960 38 H 7.994269 10.234690 5.828123 3.490079 9.040847 39 H 6.579698 8.605892 4.881071 3.490957 7.420450 40 H 5.109493 7.161672 2.511447 5.648274 6.179735 41 H 4.072337 4.328922 4.902360 10.586838 4.387603 42 H 6.988064 5.959715 8.262315 14.807604 6.902112 43 H 6.628160 5.917602 7.425748 14.614081 6.839515 44 H 3.262654 3.967572 4.052661 10.891569 4.125047 45 H 2.527285 4.201077 2.745476 9.134491 3.762565 46 H 5.591099 6.853011 2.959151 9.580238 6.575723 47 H 6.617683 7.836871 3.472866 10.541558 7.684960 48 H 6.028995 6.810041 4.157533 11.270979 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553549 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162690 4.732631 4.781312 3.914690 4.691845 18 C 6.619398 4.331684 4.226574 3.661960 4.345280 19 C 10.280561 8.883283 8.850660 8.888981 9.228022 20 C 7.320889 5.299317 5.225561 4.916104 5.463688 21 C 8.295168 6.323285 6.462112 6.129653 6.763749 22 C 9.166415 7.399300 7.522805 7.323883 7.871967 23 C 9.169137 7.597748 7.555083 7.514611 7.902890 24 C 8.297712 6.772564 6.532893 6.569573 6.831101 25 C 7.331456 5.582435 5.284257 5.209783 5.523501 26 C 3.187094 2.502824 1.520208 2.534756 3.001398 27 C 3.557428 3.558754 2.529378 3.631771 3.688133 28 C 4.185378 4.691570 3.804257 4.784196 4.697692 29 C 4.494182 5.048798 4.347016 5.135729 5.138183 30 C 4.200651 4.366723 3.844402 4.425720 4.666268 31 C 3.552004 3.092127 2.557078 3.118735 3.625108 32 H 3.131239 4.454018 5.157548 6.595789 7.552557 33 H 1.080664 2.847615 3.526456 4.801396 5.821319 34 H 4.364504 2.663455 1.921355 2.472201 3.049020 35 H 4.863114 2.745083 2.170146 1.093045 2.158209 36 H 8.081055 5.685931 5.840135 4.953269 5.697661 37 H 8.534682 6.468531 6.753665 6.299218 7.052493 38 H 9.997845 8.253965 8.482723 8.257847 8.857759 39 H 8.554399 7.242200 6.880394 7.045088 7.164571 40 H 6.797967 5.117173 4.578741 4.582199 4.736004 41 H 3.863582 3.802572 2.722949 3.875164 3.838182 42 H 5.318192 6.093944 5.431337 6.189489 6.109520 43 H 4.864076 5.049453 4.694523 5.099558 5.379664 44 H 2.727920 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753184 4.188164 46 H 5.988325 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202075 6.705109 27 C 4.868780 7.214310 6.515925 10.419082 7.308473 28 C 6.129099 8.515565 7.875226 11.751140 8.693057 29 C 6.577131 8.977057 8.523975 12.809303 9.494951 30 C 5.864787 8.201891 7.933824 12.641657 9.044854 31 C 4.514006 6.830161 6.574580 11.406432 7.713091 32 H 6.758562 7.926614 7.031001 8.800447 7.105326 33 H 5.676884 7.564090 7.156315 11.192946 8.008627 34 H 2.412662 4.131635 3.108425 7.020854 3.706476 35 H 2.121050 4.272442 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824477 2.746885 2.727971 4.584406 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175215 5.882382 4.631249 2.673440 3.409763 40 H 3.766954 4.026875 2.681382 4.593320 2.152995 41 H 4.889203 7.110272 6.236280 9.646874 6.839742 42 H 7.644924 10.048576 9.603941 13.824428 10.567568 43 H 6.510082 8.765704 8.639048 13.542101 9.826072 44 H 3.359335 5.080119 4.953218 9.799767 6.063430 45 H 2.559072 3.872508 3.486170 8.044684 4.415593 46 H 2.756284 4.797771 4.168816 8.517950 5.050225 47 H 2.702938 4.532673 4.420992 9.432997 5.596842 48 H 3.435155 5.726844 5.396893 10.189285 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999662 8.949207 7.849423 6.649561 27 C 8.626986 9.520592 9.268616 8.057420 6.989163 28 C 10.013284 10.904896 10.627494 9.395511 8.354349 29 C 10.780203 11.772952 11.622258 10.444058 9.319505 30 C 10.267459 11.363568 11.376867 10.291343 9.073669 31 C 8.911892 10.034650 10.110764 9.076601 7.823988 32 H 7.864958 8.296948 8.020489 7.270363 6.782665 33 H 9.012672 9.970490 10.030214 9.139646 8.090993 34 H 5.029857 5.920568 5.767981 4.661204 3.470829 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278857 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400201 3.877694 3.395895 2.144953 1.084694 41 H 8.174307 8.951583 8.567893 7.305635 6.341102 42 H 11.858771 12.839059 12.658861 11.460851 10.359852 43 H 11.003302 12.152290 12.248396 11.207925 9.956681 44 H 7.009001 8.164328 8.484996 7.726772 6.498036 45 H 5.334346 6.431885 6.740046 6.042479 4.861827 46 H 6.414725 7.393661 7.255681 6.089234 4.861909 47 H 6.811123 7.960445 8.092361 7.110092 5.798271 48 H 7.818087 8.910455 8.888923 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507442 5.412406 6.187811 6.973151 7.047648 33 H 3.029303 3.508526 3.875989 3.858787 3.417018 34 H 3.192590 3.612344 4.998954 5.878805 5.632099 35 H 2.761857 4.048071 5.009115 5.062309 4.101971 36 H 7.271817 8.289979 9.586967 10.019023 9.199556 37 H 8.272366 9.073407 10.446790 11.099629 10.461926 38 H 9.975279 10.539635 11.924927 12.764261 12.310582 39 H 8.075296 8.096895 9.379060 10.520090 10.510203 40 H 5.840324 6.067435 7.410467 8.422178 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030878 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748962 5.679624 6.002483 5.433570 48 H 2.665095 3.207622 3.966950 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363936 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428293 4.985346 4.936071 0.000000 35 H 2.822183 7.099968 4.713913 3.478381 0.000000 36 H 7.829336 8.731690 8.488293 5.171523 5.219349 37 H 9.082471 8.325346 9.186814 5.558740 6.815429 38 H 10.966873 9.045835 10.806712 6.942828 8.936762 39 H 9.374319 7.323482 9.420896 4.961548 8.060677 40 H 7.073794 6.435406 7.515609 2.703077 5.604245 41 H 3.371247 5.057720 4.093722 3.176213 4.531419 42 H 3.392061 7.730281 4.620841 6.934218 6.071497 43 H 2.137772 7.852108 3.940480 6.552809 4.572810 44 H 2.797306 5.163312 2.684344 3.641834 2.564982 45 H 4.096396 4.613531 3.793067 2.552805 3.055600 46 H 4.260119 7.310129 6.158547 2.615642 3.063795 47 H 4.433354 8.529829 6.745893 3.862469 2.517341 48 H 3.079646 7.765028 5.621510 3.717314 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304199 4.963918 4.307886 0.000000 40 H 4.757349 4.302265 4.962778 2.477748 0.000000 41 H 8.185477 8.732037 9.991639 7.243294 5.377508 42 H 11.087156 12.184153 13.834850 11.494651 9.442901 43 H 9.714906 11.114565 13.068598 11.478559 9.188263 44 H 5.966033 7.011600 8.965292 8.253391 6.074676 45 H 4.771270 5.428276 7.243941 6.627365 4.575180 46 H 5.814007 6.860876 8.424758 6.308692 3.967777 47 H 5.432697 7.011859 8.900494 7.515382 5.117028 48 H 6.732081 8.111646 9.907447 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523293 0.000000 44 H 4.465558 5.956902 4.509780 0.000000 45 H 4.539674 7.164238 6.067644 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758809 4.400522 47 H 4.916983 6.925733 6.014433 4.911441 4.844897 48 H 3.563078 5.188439 4.586213 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737509 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678473011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134410118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000010 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3619 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000207 -0.000003036 -0.000001819 2 9 -0.000000371 -0.000001657 -0.000000842 3 9 0.000002207 0.000002613 0.000001243 4 8 0.000000590 0.000000689 0.000000386 5 7 -0.000002128 0.000000984 0.000000967 6 7 -0.000002028 0.000001123 0.000001263 7 7 -0.000002915 0.000002291 0.000001841 8 7 0.000000409 -0.000000953 -0.000000651 9 7 0.000000112 0.000001956 0.000001231 10 6 -0.000002891 0.000002360 0.000001964 11 6 -0.000002191 0.000000967 0.000001088 12 6 -0.000001507 -0.000000394 -0.000000012 13 6 0.000000257 -0.000000232 -0.000000167 14 6 0.000000826 -0.000001338 -0.000001001 15 6 0.000002289 -0.000001032 -0.000001102 16 6 0.000000373 -0.000001575 -0.000001104 17 6 -0.000000411 -0.000002507 -0.000001618 18 6 0.000000024 -0.000001371 -0.000000813 19 6 0.000000071 0.000001451 0.000000799 20 6 0.000000029 -0.000000681 -0.000000416 21 6 -0.000000701 -0.000001012 -0.000000635 22 6 -0.000000511 -0.000000482 -0.000000148 23 6 0.000000008 0.000000705 0.000000493 24 6 0.000000788 0.000001097 0.000000620 25 6 0.000000746 0.000000382 0.000000125 26 6 0.000000349 0.000000265 0.000000001 27 6 0.000001306 0.000001262 0.000000463 28 6 0.000001299 0.000001614 0.000000853 29 6 0.000001178 0.000000876 0.000000291 30 6 0.000000535 -0.000000228 -0.000000221 31 6 0.000000006 -0.000000582 -0.000000348 32 1 -0.000003017 0.000003067 0.000002476 33 1 -0.000002270 0.000000697 0.000000906 34 1 0.000000576 0.000000390 0.000000274 35 1 0.000000335 -0.000001921 -0.000001375 36 1 -0.000000673 -0.000003169 -0.000001868 37 1 -0.000001309 -0.000001881 -0.000000969 38 1 -0.000001230 -0.000000684 -0.000000231 39 1 0.000001358 0.000001931 0.000000997 40 1 0.000001323 0.000000722 0.000000193 41 1 0.000001426 0.000001867 0.000000901 42 1 0.000001358 0.000001145 0.000000497 43 1 0.000000138 -0.000000814 -0.000000532 44 1 -0.000001913 -0.000001028 -0.000000361 45 1 -0.000001707 -0.000000540 -0.000000067 46 1 0.000002731 -0.000000434 -0.000000761 47 1 0.000002726 -0.000001942 -0.000001726 48 1 0.000002607 -0.000000960 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 RMS 0.000001347 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 0.000000055 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.73D-12 DEPred=-2.08D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.40506697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 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 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.085803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995448 7.984257 6.706264 2 9 0 -2.014383 10.796716 2.824222 3 9 0 2.463639 9.476474 0.054194 4 8 0 1.049209 8.394196 4.507269 5 7 0 1.083065 11.159948 5.095566 6 7 0 2.108615 10.875461 5.924728 7 7 0 2.701043 12.489821 4.454085 8 7 0 -0.529423 7.361499 6.476583 9 7 0 3.814994 4.264338 11.912644 10 6 0 3.051116 11.699795 5.501900 11 6 0 1.454258 12.114838 4.224512 12 6 0 -0.144476 10.404086 5.144578 13 6 0 -0.084106 9.167653 4.204793 14 6 0 -1.387655 8.321988 4.372565 15 6 0 -1.376605 7.099724 3.447349 16 6 0 -1.519673 7.874210 5.800052 17 6 0 -2.201417 7.296705 8.061926 18 6 0 -0.888163 7.035730 7.764614 19 6 0 3.016104 4.736550 11.211096 20 6 0 0.111774 6.450663 8.664176 21 6 0 -0.089853 6.417349 10.052415 22 6 0 0.857275 5.852915 10.892014 23 6 0 2.034546 5.316101 10.349399 24 6 0 2.251878 5.351114 8.964621 25 6 0 1.295172 5.914855 8.134211 26 6 0 0.062805 9.644538 2.768816 27 6 0 1.203592 9.323563 2.033323 28 6 0 1.350487 9.800573 0.738710 29 6 0 0.394069 10.599761 0.128402 30 6 0 -0.749449 10.926330 0.851616 31 6 0 -0.894093 10.448233 2.145018 32 1 0 4.024330 11.735901 5.972593 33 1 0 0.793090 12.501579 3.462198 34 1 0 0.850104 7.942039 5.352282 35 1 0 -2.242513 8.956700 4.125367 36 1 0 -2.739548 7.104391 8.979594 37 1 0 -0.985683 6.851906 10.484636 38 1 0 0.697491 5.832483 11.965098 39 1 0 3.163858 4.934741 8.549111 40 1 0 1.454594 5.937111 7.061526 41 1 0 1.972573 8.706202 2.480962 42 1 0 0.543263 10.955757 -0.885248 43 1 0 -1.529946 11.547875 0.425557 44 1 0 -0.974897 11.057103 4.874061 45 1 0 -0.276491 10.078919 6.177714 46 1 0 -0.498329 6.482901 3.651049 47 1 0 -2.273690 6.494701 3.601350 48 1 0 -1.346456 7.412720 2.400447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414207 3.858124 5.491402 2.827830 0.000000 6 N 5.917881 5.159307 6.045359 3.047655 1.349146 7 N 7.604106 5.268614 5.338132 4.416506 2.190414 8 N 2.553794 5.229298 7.394499 2.727038 4.351499 9 N 9.344855 12.619549 13.023647 8.918793 10.073998 10 C 7.198379 5.800413 5.913187 3.990476 2.080810 11 C 6.559015 3.966072 5.037000 3.753291 1.344743 12 C 4.052467 3.005788 5.794371 2.422954 1.442423 13 C 4.016678 2.878505 4.879943 1.405037 2.474875 14 C 2.853982 2.985704 5.900308 2.441652 3.831606 15 C 3.744807 3.802998 5.648887 2.946806 5.025138 16 C 1.735294 4.200160 7.172790 2.922469 4.250485 17 C 1.714943 6.302269 9.520395 4.940308 5.874671 18 C 2.541743 6.310377 8.754564 4.026057 5.293273 19 C 8.184123 11.505262 12.134602 7.885959 9.077246 20 C 3.979970 7.583784 9.424362 4.683587 5.987968 21 C 4.700469 8.667725 10.763039 5.996168 6.959766 22 C 6.075080 9.888218 11.539884 6.874585 7.862213 23 C 6.759610 10.151810 11.112339 6.676529 7.915720 24 C 6.290314 9.249868 9.821362 5.529444 7.076600 25 C 4.973015 7.936101 8.907138 4.400265 6.065423 26 C 5.254802 2.375982 3.627868 2.357662 2.958236 27 C 6.423555 3.626439 2.351181 2.647257 3.572698 28 C 7.602490 4.082157 1.346370 4.033696 4.571827 29 C 7.848437 3.620342 2.355929 4.946534 5.045913 30 C 6.926558 2.346919 3.614125 4.796944 4.628584 31 C 5.593911 1.355657 4.073110 3.684525 3.622351 32 H 7.993147 6.874617 6.524432 4.708026 3.122810 33 H 6.729278 3.345964 4.853503 4.245982 2.133529 34 H 4.077172 4.769229 5.746975 0.978843 3.236528 35 H 2.858949 2.265100 6.244396 3.361204 4.105491 36 H 2.451056 7.214411 10.600128 6.001664 6.793054 37 H 4.426903 8.677655 11.295145 6.499874 7.202848 38 H 6.776671 10.749581 12.580445 7.893370 8.701783 39 H 7.115665 9.692847 9.658222 5.725038 7.416865 40 H 4.911201 7.321496 7.915047 3.567329 5.592948 41 H 6.561678 4.514852 2.593004 2.248526 3.694354 42 H 8.887257 4.508549 2.599744 5.991395 6.008595 43 H 7.368471 2.559788 4.514127 5.766984 5.365379 44 H 4.108769 2.313044 6.128053 3.364909 2.072401 45 H 3.472709 3.844660 6.735633 2.717748 2.046475 46 H 4.221850 4.646618 5.538240 2.604043 5.144143 47 H 3.518551 4.379326 6.626883 3.933247 5.938436 48 H 4.646062 3.475218 4.927556 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428512 6.389530 0.000000 9 N 9.081510 11.159282 7.616898 0.000000 10 C 1.321597 1.358164 5.708860 9.847191 0.000000 11 C 2.203400 1.322039 5.621481 11.238808 2.086609 12 C 2.430482 3.595002 3.343615 9.958948 3.466749 13 C 3.268456 4.342350 2.936244 9.932595 4.233656 14 C 4.599275 5.839086 2.466980 10.019225 5.691016 15 C 5.704415 6.833292 3.156343 10.327310 6.707201 16 C 4.710363 6.397651 1.304286 8.879957 5.967923 17 C 5.995955 8.001193 2.305011 7.760186 7.316422 18 C 5.206668 7.320459 1.376170 6.856125 6.510860 19 C 8.152021 10.289299 6.471223 1.163349 9.004605 20 C 5.574118 7.803885 2.454857 5.389471 6.796551 21 C 6.461101 8.718103 3.724409 4.831536 7.647033 22 C 7.173963 9.428411 4.867729 3.509041 8.249380 23 C 7.105609 9.309200 5.075066 2.592284 8.079802 24 C 6.307129 8.456230 4.238822 3.509310 7.275642 25 C 5.491003 7.664853 2.858261 4.832212 6.593779 26 C 3.957308 4.230374 4.394376 11.253225 4.541347 27 C 4.286080 4.257656 5.157092 11.402464 4.592477 28 C 5.350226 4.781220 6.512014 12.711432 5.402514 29 C 6.050873 5.254140 7.185999 13.809732 6.094625 30 C 5.823021 5.227636 6.663083 13.695350 6.055385 31 C 4.846131 4.735491 5.331357 12.482892 5.329141 32 H 2.100622 2.150663 6.334514 9.547371 1.081666 33 H 3.230931 2.150410 6.103768 12.181711 3.146732 34 H 3.242916 4.991498 1.871944 8.084208 4.357472 35 H 5.084452 6.085207 3.317764 10.924895 6.118980 36 H 6.859873 8.892869 3.349004 7.722092 8.169693 37 H 6.823228 9.041326 4.065999 5.637484 8.038995 38 H 7.994309 10.234730 5.828122 3.490079 9.040898 39 H 6.579747 8.605967 4.881071 3.490956 7.420523 40 H 5.109536 7.161732 2.511446 5.648274 6.179793 41 H 4.072310 4.328932 4.902366 10.586846 4.387586 42 H 6.988028 5.959684 8.262318 14.807611 6.902070 43 H 6.628133 5.917564 7.425746 14.614085 6.839479 44 H 3.262658 3.967567 4.052655 10.891573 4.125047 45 H 2.527293 4.201078 2.745481 9.134496 3.762570 46 H 5.591096 6.853024 2.959146 9.580226 6.575728 47 H 6.617683 7.836874 3.472862 10.541546 7.684963 48 H 6.028984 6.810039 4.157529 11.270970 6.880164 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162689 4.732626 4.781310 3.914690 4.691848 18 C 6.619411 4.331684 4.226574 3.661959 4.345278 19 C 10.280605 8.883292 8.850663 8.888980 9.228014 20 C 7.320913 5.299320 5.225562 4.916103 5.463684 21 C 8.295187 6.323285 6.462112 6.129652 6.763746 22 C 9.166441 7.399303 7.522806 7.323882 7.871962 23 C 9.169177 7.597756 7.555085 7.514610 7.902883 24 C 8.297758 6.772575 6.532897 6.569572 6.831092 25 C 7.331496 5.582445 5.284261 5.209782 5.523493 26 C 3.187095 2.502823 1.520208 2.534755 3.001398 27 C 3.557438 3.558753 2.529379 3.631772 3.688136 28 C 4.185380 4.691568 3.804257 4.784197 4.697695 29 C 4.494172 5.048796 4.347016 5.135729 5.138186 30 C 4.200632 4.366721 3.844401 4.425718 4.666269 31 C 3.551989 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595792 7.552556 33 H 1.080664 2.847614 3.526469 4.801395 5.821326 34 H 4.364529 2.663458 1.921355 2.472200 3.049016 35 H 4.863104 2.745083 2.170146 1.093045 2.158209 36 H 8.081051 5.685925 5.840133 4.953269 5.697664 37 H 8.534689 6.468527 6.753662 6.299217 7.052492 38 H 9.997867 8.253967 8.482723 8.257847 8.857755 39 H 8.554454 7.242214 6.880400 7.045087 7.164561 40 H 6.798012 5.117186 4.578747 4.582197 4.735994 41 H 3.863602 3.802572 2.722950 3.875167 3.838186 42 H 5.318179 6.093941 5.431337 6.189489 6.109523 43 H 4.864050 5.049449 4.694523 5.099556 5.379665 44 H 2.727913 1.090509 2.193503 2.811178 4.225841 45 H 3.309903 1.091116 2.181705 2.753190 4.188168 46 H 5.988337 4.210883 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148580 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715612 10.202079 6.705111 27 C 4.868783 7.214312 6.515928 10.419089 7.308477 28 C 6.129101 8.515566 7.875229 11.751148 8.693062 29 C 6.577131 8.977056 8.523976 12.809310 9.494954 30 C 5.864784 8.201887 7.933823 12.641660 9.044854 31 C 4.514003 6.830156 6.574578 11.406434 7.713091 32 H 6.758580 7.926645 7.031041 8.800531 7.105382 33 H 5.676881 7.564078 7.156319 11.192983 8.008642 34 H 2.412663 4.131636 3.108427 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889207 7.110277 6.236286 9.646882 6.839749 42 H 7.644924 10.048574 9.603942 13.824435 10.567571 43 H 6.510078 8.765697 8.639045 13.542104 9.826071 44 H 3.359323 5.080101 4.953208 9.799770 6.063425 45 H 2.559076 3.872506 3.486172 8.044688 4.415595 46 H 2.756284 4.797773 4.168814 8.517939 5.050219 47 H 2.702939 4.532678 4.420991 9.432987 5.596837 48 H 3.435156 5.726846 5.396892 10.189276 6.502791 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967991 8.999663 8.949211 7.849429 6.649566 27 C 8.626988 9.520596 9.268622 8.057429 6.989171 28 C 10.013286 10.904900 10.627500 9.395520 8.354358 29 C 10.780204 11.772954 11.622263 10.444066 9.319512 30 C 10.267457 11.363568 11.376870 10.291348 9.073672 31 C 8.911889 10.034649 10.110766 9.076605 7.823991 32 H 7.865015 8.297015 8.020567 7.270442 6.782733 33 H 9.012680 9.970507 10.030246 9.139686 8.091027 34 H 5.029857 5.920568 5.767984 4.661208 3.470834 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278856 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174311 8.951588 8.567901 7.305646 6.341113 42 H 11.858771 12.839061 12.658867 11.460859 10.359859 43 H 11.003298 12.152289 12.248398 11.207928 9.956684 44 H 7.008993 8.164324 8.484997 7.726776 6.498038 45 H 5.334345 6.431885 6.740050 6.042486 4.861834 46 H 6.414721 7.393654 7.255672 6.089223 4.861899 47 H 6.811121 7.960440 8.092352 7.110080 5.798260 48 H 7.818084 8.910451 8.888916 7.764445 6.488285 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507420 5.412374 6.187767 6.973104 7.047608 33 H 3.029320 3.508559 3.876018 3.858799 3.417013 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048070 5.009113 5.062306 4.101966 36 H 7.271815 8.289980 9.586968 10.019020 9.199551 37 H 8.272364 9.073407 10.446789 11.099627 10.461922 38 H 9.975279 10.539637 11.924929 12.764262 12.310580 39 H 8.075304 8.096907 9.379072 10.520101 10.510211 40 H 5.840330 6.067446 7.410478 8.422187 8.265174 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977533 4.907892 4.960293 4.030880 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330039 3.685503 4.786104 5.491262 5.257751 47 H 4.009214 4.748964 5.679627 6.002485 5.433570 48 H 2.665094 3.207623 3.966953 4.283555 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363907 0.000000 33 H 2.966105 4.162843 0.000000 34 H 4.428293 4.985367 4.936099 0.000000 35 H 2.822178 7.099966 4.713899 3.478381 0.000000 36 H 7.829331 8.731723 8.488276 5.171524 5.219350 37 H 9.082466 8.325393 9.186809 5.558738 6.815430 38 H 10.966872 9.045901 10.806724 6.942828 8.936764 39 H 9.374325 7.323567 9.420948 4.961554 8.060677 40 H 7.073798 6.435471 7.515650 2.703084 5.604244 41 H 3.371247 5.057694 4.093763 3.176217 4.531420 42 H 3.392062 7.730229 4.620851 6.934221 6.071493 43 H 2.137771 7.852067 3.940462 6.552809 4.572804 44 H 2.797308 5.163314 2.684333 3.641833 2.564973 45 H 4.096397 4.613537 3.793061 2.552804 3.055609 46 H 4.260120 7.310132 6.158565 2.615636 3.063795 47 H 4.433352 8.529832 6.745894 3.862466 2.517341 48 H 3.079646 7.765016 5.621518 3.717309 2.482366 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732038 9.991643 7.243308 5.377522 42 H 11.087153 12.184151 13.834851 11.494662 9.442910 43 H 9.714898 11.114559 13.068596 11.478566 9.188267 44 H 5.966014 7.011587 8.965286 8.253400 6.074681 45 H 4.771268 5.428272 7.243940 6.627374 4.575189 46 H 5.814010 6.860875 8.424752 6.308679 3.967764 47 H 5.432702 7.011860 8.900491 7.515367 5.117014 48 H 6.732084 8.111645 9.907443 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956905 4.509781 0.000000 45 H 4.539671 7.164236 6.067644 1.773169 0.000000 46 H 3.523851 6.455179 6.092782 4.758803 4.400523 47 H 4.916987 6.925735 6.014432 4.911433 4.844902 48 H 3.563079 5.188443 4.586215 4.420221 4.745650 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675656249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131593138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3038 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000208 -0.000003007 -0.000001907 2 9 -0.000000605 -0.000001541 -0.000000959 3 9 0.000002056 0.000002637 0.000001329 4 8 0.000000652 0.000000820 0.000000342 5 7 -0.000002058 0.000000335 0.000000799 6 7 -0.000002435 0.000001702 0.000001340 7 7 -0.000002585 0.000002042 0.000002005 8 7 0.000000465 -0.000000829 -0.000000662 9 7 0.000000145 0.000001973 0.000001242 10 6 -0.000002605 0.000002357 0.000001821 11 6 -0.000002484 0.000001242 0.000001243 12 6 -0.000001334 -0.000000302 0.000000022 13 6 0.000000053 -0.000000139 -0.000000081 14 6 0.000000724 -0.000001289 -0.000000952 15 6 0.000002278 -0.000001225 -0.000001170 16 6 0.000000356 -0.000001655 -0.000001109 17 6 -0.000000343 -0.000002571 -0.000001522 18 6 -0.000000014 -0.000001405 -0.000000931 19 6 0.000000086 0.000001383 0.000000873 20 6 0.000000023 -0.000000683 -0.000000449 21 6 -0.000000689 -0.000001105 -0.000000483 22 6 -0.000000765 -0.000000331 -0.000000112 23 6 0.000000140 0.000000682 0.000000400 24 6 0.000000807 0.000001084 0.000000527 25 6 0.000000799 0.000000423 0.000000123 26 6 0.000000595 0.000000130 0.000000065 27 6 0.000001093 0.000001255 0.000000668 28 6 0.000001566 0.000001580 0.000000665 29 6 0.000001090 0.000000849 0.000000387 30 6 0.000000407 -0.000000209 -0.000000226 31 6 0.000000269 -0.000000512 -0.000000408 32 1 -0.000003029 0.000003037 0.000002481 33 1 -0.000002357 0.000000714 0.000000774 34 1 0.000000526 0.000000503 0.000000140 35 1 0.000000361 -0.000002017 -0.000001292 36 1 -0.000000713 -0.000003130 -0.000001894 37 1 -0.000001288 -0.000001892 -0.000000967 38 1 -0.000001235 -0.000000686 -0.000000211 39 1 0.000001382 0.000001934 0.000000974 40 1 0.000001335 0.000000698 0.000000218 41 1 0.000001478 0.000001827 0.000000928 42 1 0.000001370 0.000001147 0.000000479 43 1 0.000000164 -0.000000811 -0.000000550 44 1 -0.000001780 -0.000001024 -0.000000282 45 1 -0.000001708 -0.000000677 -0.000000124 46 1 0.000002697 -0.000000430 -0.000000764 47 1 0.000002729 -0.000001922 -0.000001717 48 1 0.000002592 -0.000000961 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000043 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -2.27D-11 DEPred=-8.09D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.31092551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 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-3.13811 -0.00000 0.00000 0.00000 0.00000 -3.13811 D30 0.94437 -0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 -0.00000 0.00000 -0.00001 -0.00001 3.06665 D32 -1.10343 0.00000 0.00000 -0.00001 -0.00001 -1.10344 D33 3.06525 -0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09564 -0.00000 0.00000 -0.00001 -0.00001 -1.09565 D35 1.01745 0.00000 0.00000 -0.00001 -0.00001 1.01744 D36 -1.11973 -0.00000 0.00000 -0.00001 -0.00001 -1.11974 D37 1.00257 -0.00000 0.00000 -0.00001 -0.00001 1.00256 D38 3.11566 0.00000 0.00000 -0.00001 -0.00001 3.11565 D39 -1.04042 0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03263 -0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 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D84 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.832594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984245 6.706260 2 9 0 -2.014387 10.796722 2.824218 3 9 0 2.463630 9.476466 0.054189 4 8 0 1.049203 8.394200 4.507265 5 7 0 1.083069 11.159938 5.095576 6 7 0 2.108601 10.875451 5.924760 7 7 0 2.701072 12.489787 4.454108 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815008 4.264365 11.912642 10 6 0 3.051119 11.699769 5.501938 11 6 0 1.454286 12.114815 4.224518 12 6 0 -0.144480 10.404089 5.144576 13 6 0 -0.084112 9.167656 4.204790 14 6 0 -1.387661 8.321991 4.372563 15 6 0 -1.376614 7.099728 3.447344 16 6 0 -1.519677 7.874210 5.800049 17 6 0 -2.201420 7.296696 8.061921 18 6 0 -0.888164 7.035728 7.764609 19 6 0 3.016115 4.736572 11.211094 20 6 0 0.111776 6.450667 8.664172 21 6 0 -0.089855 6.417345 10.052411 22 6 0 0.857276 5.852917 10.892010 23 6 0 2.034555 5.316117 10.349396 24 6 0 2.251890 5.351137 8.964619 25 6 0 1.295181 5.914873 8.134208 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323562 2.033319 28 6 0 1.350479 9.800570 0.738706 29 6 0 0.394063 10.599759 0.128397 30 6 0 -0.749454 10.926332 0.851612 31 6 0 -0.894098 10.448238 2.145014 32 1 0 4.024325 11.735871 5.972648 33 1 0 0.793136 12.501554 3.462188 34 1 0 0.850100 7.942044 5.352278 35 1 0 -2.242519 8.956704 4.125368 36 1 0 -2.739551 7.104377 8.979588 37 1 0 -0.985690 6.851892 10.484631 38 1 0 0.697490 5.832479 11.965093 39 1 0 3.163876 4.934775 8.549109 40 1 0 1.454606 5.937134 7.061524 41 1 0 1.972564 8.706199 2.480958 42 1 0 0.543257 10.955753 -0.885253 43 1 0 -1.529950 11.547879 0.425552 44 1 0 -0.974893 11.057113 4.874055 45 1 0 -0.276505 10.078920 6.177711 46 1 0 -0.498338 6.482904 3.651041 47 1 0 -2.273699 6.494705 3.601347 48 1 0 -1.346467 7.412725 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796018 0.000000 5 N 5.414210 3.858137 5.491412 2.827820 0.000000 6 N 5.917870 5.159320 6.045395 3.047658 1.349146 7 N 7.604111 5.268639 5.338143 4.416484 2.190414 8 N 2.553794 5.229301 7.394494 2.727036 4.351484 9 N 9.344855 12.619548 13.023638 8.918790 10.073968 10 C 7.198371 5.800433 5.913221 3.990467 2.080810 11 C 6.559027 3.966095 5.036994 3.753268 1.344743 12 C 4.052475 3.005790 5.794373 2.422952 1.442423 13 C 4.016681 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900306 2.441653 3.831605 15 C 3.744802 3.803000 5.648882 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250480 17 C 1.714943 6.302277 9.520392 4.940308 5.874667 18 C 2.541743 6.310382 8.754559 4.026056 5.293261 19 C 8.184123 11.505262 12.134594 7.885956 9.077217 20 C 3.979970 7.583788 9.424356 4.683585 5.987949 21 C 4.700469 8.667730 10.763036 5.996170 6.959753 22 C 6.075080 9.888221 11.539881 6.874585 7.862195 23 C 6.759611 10.151811 11.112331 6.676526 7.915694 24 C 6.290315 9.249867 9.821351 5.529438 7.076567 25 C 4.973016 7.936100 8.907128 4.400259 6.065393 26 C 5.254805 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033694 4.571839 29 C 7.848440 3.620342 2.355929 4.946533 5.045928 30 C 6.926564 2.346919 3.614125 4.796943 4.628600 31 C 5.593918 1.355657 4.073110 3.684525 3.622364 32 H 7.993133 6.874638 6.524480 4.708021 3.122810 33 H 6.729301 3.345989 4.853469 4.245953 2.133529 34 H 4.077171 4.769231 5.746972 0.978843 3.236513 35 H 2.858949 2.265106 6.244397 3.361204 4.105494 36 H 2.451056 7.214420 10.600125 6.001664 6.793052 37 H 4.426902 8.677663 11.295146 6.499878 7.202843 38 H 6.776670 10.749586 12.580443 7.893372 8.701768 39 H 7.115666 9.692843 9.658208 5.725029 7.416826 40 H 4.911202 7.321494 7.915034 3.567319 5.592914 41 H 6.561676 4.514852 2.593004 2.248523 3.694355 42 H 8.887260 4.508549 2.599744 5.991393 6.008610 43 H 7.368478 2.559788 4.514127 5.766984 5.365397 44 H 4.108790 2.313046 6.128050 3.364909 2.072402 45 H 3.472709 3.844657 6.735637 2.717751 2.046474 46 H 4.221845 4.646619 5.538232 2.604046 5.144140 47 H 3.518543 4.379329 6.626878 3.933249 5.938435 48 H 4.646058 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428489 6.389507 0.000000 9 N 9.081466 11.159219 7.616898 0.000000 10 C 1.321597 1.358164 5.708833 9.847126 0.000000 11 C 2.203400 1.322040 5.621465 11.238765 2.086609 12 C 2.430481 3.595003 3.343612 9.958940 3.466748 13 C 3.268463 4.342345 2.936242 9.932592 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704419 6.833288 3.156346 10.327318 6.707201 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995934 8.001184 2.305011 7.760187 7.316402 18 C 5.206642 7.320437 1.376170 6.856126 6.510830 19 C 8.151978 10.289240 6.471224 1.163349 9.004543 20 C 5.574084 7.803850 2.454857 5.389471 6.796509 21 C 6.461070 8.718075 3.724409 4.831536 7.646995 22 C 7.173927 9.428372 4.867730 3.509041 8.249333 23 C 7.105567 9.309147 5.075066 2.592284 8.079744 24 C 6.307085 8.456169 4.238823 3.509310 7.275579 25 C 5.490961 7.664801 2.858261 4.832212 6.593724 26 C 3.957328 4.230382 4.394374 11.253221 4.541365 27 C 4.286108 4.257660 5.157088 11.402458 4.592501 28 C 5.350259 4.781234 6.512011 12.711425 5.402547 29 C 6.050906 5.254167 7.185997 13.809726 6.094662 30 C 5.823048 5.227666 6.663083 13.695346 6.055418 31 C 4.846152 4.735513 5.331358 12.482889 5.329165 32 H 2.100622 2.150663 6.334483 9.547290 1.081666 33 H 3.230931 2.150410 6.103757 12.181674 3.146733 34 H 3.242906 4.991470 1.871942 8.084206 4.357451 35 H 5.084451 6.085215 3.317764 10.924895 6.118983 36 H 6.859851 8.892862 3.349004 7.722093 8.169672 37 H 6.823203 9.041310 4.066000 5.637483 8.038966 38 H 7.994275 10.234696 5.828123 3.490079 9.040854 39 H 6.579700 8.605895 4.881071 3.490957 7.420453 40 H 5.109494 7.161674 2.511446 5.648274 6.179736 41 H 4.072337 4.328924 4.902361 10.586839 4.387603 42 H 6.988063 5.959715 8.262315 14.807605 6.902111 43 H 6.628159 5.917600 7.425747 14.614082 6.839514 44 H 3.262655 3.967572 4.052661 10.891570 4.125047 45 H 2.527286 4.201077 2.745477 9.134493 3.762566 46 H 5.591099 6.853012 2.959150 9.580236 6.575724 47 H 6.617683 7.836871 3.472865 10.541556 7.684961 48 H 6.028995 6.810042 4.157532 11.270978 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162690 4.732631 4.781312 3.914690 4.691846 18 C 6.619399 4.331685 4.226574 3.661960 4.345280 19 C 10.280565 8.883284 8.850661 8.888981 9.228021 20 C 7.320891 5.299318 5.225561 4.916104 5.463687 21 C 8.295172 6.323287 6.462113 6.129653 6.763749 22 C 9.166419 7.399302 7.522806 7.323883 7.871966 23 C 9.169141 7.597750 7.555083 7.514611 7.902889 24 C 8.297714 6.772565 6.532892 6.569572 6.831100 25 C 7.331458 5.582435 5.284257 5.209783 5.523501 26 C 3.187095 2.502824 1.520208 2.534756 3.001398 27 C 3.557429 3.558754 2.529378 3.631771 3.688133 28 C 4.185379 4.691570 3.804257 4.784195 4.697692 29 C 4.494183 5.048798 4.347016 5.135729 5.138183 30 C 4.200650 4.366723 3.844402 4.425719 4.666267 31 C 3.552004 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526457 4.801396 5.821319 34 H 4.364505 2.663455 1.921355 2.472201 3.049020 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685931 5.840135 4.953269 5.697661 37 H 8.534686 6.468534 6.753666 6.299218 7.052492 38 H 9.997849 8.253968 8.482724 8.257848 8.857758 39 H 8.554400 7.242200 6.880393 7.045088 7.164570 40 H 6.797967 5.117172 4.578739 4.582198 4.736003 41 H 3.863584 3.802573 2.722949 3.875164 3.838182 42 H 5.318192 6.093944 5.431337 6.189489 6.109520 43 H 4.864075 5.049452 4.694523 5.099558 5.379664 44 H 2.727919 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850545 6.217399 5.715612 10.202075 6.705110 27 C 4.868781 7.214311 6.515925 10.419083 7.308474 28 C 6.129099 8.515565 7.875227 11.751141 8.693058 29 C 6.577131 8.977057 8.523975 12.809304 9.494952 30 C 5.864786 8.201891 7.933824 12.641657 9.044854 31 C 4.514006 6.830160 6.574580 11.406432 7.713091 32 H 6.758563 7.926616 7.031004 8.800454 7.105331 33 H 5.676884 7.564090 7.156315 11.192949 8.008628 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409763 40 H 3.766954 4.026875 2.681382 4.593320 2.152995 41 H 4.889204 7.110273 6.236281 9.646875 6.839743 42 H 7.644924 10.048575 9.603941 13.824429 10.567568 43 H 6.510081 8.765703 8.639048 13.542101 9.826072 44 H 3.359335 5.080118 4.953218 9.799768 6.063431 45 H 2.559072 3.872508 3.486171 8.044686 4.415594 46 H 2.756284 4.797771 4.168816 8.517948 5.050224 47 H 2.702938 4.532674 4.420992 9.432996 5.596841 48 H 3.435155 5.726844 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967992 8.999663 8.949208 7.849423 6.649561 27 C 8.626988 9.520594 9.268617 8.057420 6.989163 28 C 10.013285 10.904898 10.627495 9.395512 8.354350 29 C 10.780205 11.772953 11.622259 10.444059 9.319505 30 C 10.267460 11.363569 11.376867 10.291343 9.073668 31 C 8.911892 10.034651 10.110764 9.076601 7.823988 32 H 7.864964 8.296955 8.020496 7.270367 6.782668 33 H 9.012675 9.970493 10.030217 9.139648 8.090994 34 H 5.029858 5.920568 5.767982 4.661203 3.470829 35 H 6.797952 8.064097 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174308 8.951585 8.567894 7.305636 6.341103 42 H 11.858772 12.839060 12.658862 11.460851 10.359852 43 H 11.003302 12.152291 12.248397 11.207924 9.956681 44 H 7.009003 8.164330 8.484997 7.726772 6.498036 45 H 5.334348 6.431887 6.740048 6.042480 4.861827 46 H 6.414724 7.393659 7.255680 6.089233 4.861908 47 H 6.811122 7.960444 8.092360 7.110090 5.798270 48 H 7.818086 8.910455 8.888922 7.764453 6.488292 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507441 5.412405 6.187810 6.973150 7.047647 33 H 3.029304 3.508528 3.875991 3.858788 3.417019 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761857 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586967 10.019022 9.199555 37 H 8.272368 9.073409 10.446792 11.099631 10.461927 38 H 9.975281 10.539636 11.924929 12.764263 12.310583 39 H 8.075296 8.096895 9.379060 10.520090 10.510203 40 H 5.840323 6.067434 7.410467 8.422178 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907889 4.960290 4.030877 45 H 3.453172 4.465111 5.683954 6.108611 5.413789 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748962 5.679623 6.002483 5.433569 48 H 2.665094 3.207622 3.966950 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363935 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985347 4.936073 0.000000 35 H 2.822182 7.099968 4.713913 3.478381 0.000000 36 H 7.829336 8.731692 8.488292 5.171523 5.219349 37 H 9.082472 8.325352 9.186817 5.558741 6.815430 38 H 10.966874 9.045842 10.806716 6.942829 8.936763 39 H 9.374319 7.323485 9.420898 4.961548 8.060676 40 H 7.073792 6.435407 7.515609 2.703075 5.604244 41 H 3.371247 5.057720 4.093725 3.176214 4.531419 42 H 3.392061 7.730280 4.620842 6.934219 6.071496 43 H 2.137771 7.852107 3.940480 6.552809 4.572808 44 H 2.797306 5.163312 2.684344 3.641834 2.564981 45 H 4.096396 4.613531 3.793066 2.552805 3.055601 46 H 4.260119 7.310130 6.158548 2.615641 3.063795 47 H 4.433353 8.529829 6.745893 3.862469 2.517341 48 H 3.079646 7.765027 5.621511 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732039 9.991641 7.243295 5.377508 42 H 11.087155 12.184154 13.834852 11.494651 9.442900 43 H 9.714904 11.114566 13.068599 11.478559 9.188262 44 H 5.966033 7.011603 8.965294 8.253391 6.074675 45 H 4.771270 5.428279 7.243944 6.627366 4.575179 46 H 5.814007 6.860876 8.424756 6.308691 3.967776 47 H 5.432697 7.011858 8.900492 7.515381 5.117027 48 H 6.732081 8.111646 9.907446 8.018075 5.634631 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956902 4.509780 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523846 6.455173 6.092780 4.758809 4.400523 47 H 4.916983 6.925732 6.014432 4.911441 4.844897 48 H 3.563078 5.188439 4.586213 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677904818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133841939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000003 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3194 2700. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2253 1386. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000205 -0.000003030 -0.000001852 2 9 -0.000000421 -0.000001635 -0.000000886 3 9 0.000002177 0.000002626 0.000001260 4 8 0.000000595 0.000000701 0.000000370 5 7 -0.000002037 0.000000907 0.000000936 6 7 -0.000002142 0.000001208 0.000001220 7 7 -0.000002850 0.000002215 0.000001936 8 7 0.000000408 -0.000000932 -0.000000676 9 7 0.000000147 0.000001942 0.000001254 10 6 -0.000002789 0.000002364 0.000001969 11 6 -0.000002398 0.000001010 0.000001037 12 6 -0.000001470 -0.000000369 0.000000011 13 6 0.000000235 -0.000000162 -0.000000174 14 6 0.000000773 -0.000001321 -0.000000961 15 6 0.000002309 -0.000001059 -0.000001109 16 6 0.000000374 -0.000001597 -0.000001093 17 6 -0.000000420 -0.000002514 -0.000001605 18 6 0.000000022 -0.000001370 -0.000000838 19 6 -0.000000082 0.000001529 0.000000688 20 6 0.000000036 -0.000000672 -0.000000413 21 6 -0.000000701 -0.000001027 -0.000000562 22 6 -0.000000457 -0.000000495 -0.000000181 23 6 0.000000096 0.000000663 0.000000530 24 6 0.000000778 0.000001088 0.000000706 25 6 0.000000803 0.000000358 0.000000111 26 6 0.000000410 0.000000225 -0.000000002 27 6 0.000001244 0.000001265 0.000000520 28 6 0.000001367 0.000001589 0.000000830 29 6 0.000001148 0.000000878 0.000000312 30 6 0.000000499 -0.000000224 -0.000000220 31 6 0.000000077 -0.000000561 -0.000000336 32 1 -0.000003000 0.000003053 0.000002486 33 1 -0.000002279 0.000000704 0.000000886 34 1 0.000000581 0.000000394 0.000000254 35 1 0.000000348 -0.000001953 -0.000001359 36 1 -0.000000676 -0.000003163 -0.000001858 37 1 -0.000001317 -0.000001873 -0.000000976 38 1 -0.000001245 -0.000000673 -0.000000241 39 1 0.000001341 0.000001934 0.000000979 40 1 0.000001313 0.000000716 0.000000189 41 1 0.000001437 0.000001860 0.000000902 42 1 0.000001362 0.000001147 0.000000490 43 1 0.000000144 -0.000000814 -0.000000540 44 1 -0.000001871 -0.000001025 -0.000000355 45 1 -0.000001713 -0.000000581 -0.000000068 46 1 0.000002722 -0.000000434 -0.000000762 47 1 0.000002727 -0.000001935 -0.000001723 48 1 0.000002602 -0.000000958 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000041 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 3.00D-11 DEPred=-6.83D-12 R=-4.39D+00 Trust test=-4.39D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.27094825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58913 0.00000 0.00000 0.00002 0.00002 2.58915 D16 0.54023 0.00000 0.00000 0.00002 0.00002 0.54025 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70880 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12922 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11527 -0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 -0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 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0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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=-6.696718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984255 6.706263 2 9 0 -2.014384 10.796715 2.824221 3 9 0 2.463640 9.476476 0.054194 4 8 0 1.049208 8.394196 4.507269 5 7 0 1.083064 11.159946 5.095568 6 7 0 2.108612 10.875457 5.924731 7 7 0 2.701045 12.489817 4.454090 8 7 0 -0.529423 7.361498 6.476581 9 7 0 3.814996 4.264342 11.912643 10 6 0 3.051116 11.699790 5.501905 11 6 0 1.454260 12.114836 4.224515 12 6 0 -0.144477 10.404086 5.144577 13 6 0 -0.084107 9.167652 4.204792 14 6 0 -1.387656 8.321988 4.372564 15 6 0 -1.376606 7.099724 3.447348 16 6 0 -1.519674 7.874209 5.800051 17 6 0 -2.201418 7.296705 8.061925 18 6 0 -0.888163 7.035729 7.764613 19 6 0 3.016105 4.736554 11.211095 20 6 0 0.111774 6.450664 8.664175 21 6 0 -0.089851 6.417353 10.052415 22 6 0 0.857277 5.852920 10.892014 23 6 0 2.034548 5.316104 10.349398 24 6 0 2.251878 5.351114 8.964620 25 6 0 1.295171 5.914854 8.134210 26 6 0 0.062804 9.644539 2.768816 27 6 0 1.203592 9.323564 2.033323 28 6 0 1.350487 9.800575 0.738710 29 6 0 0.394069 10.599762 0.128402 30 6 0 -0.749450 10.926330 0.851616 31 6 0 -0.894094 10.448233 2.145017 32 1 0 4.024329 11.735895 5.972601 33 1 0 0.793094 12.501578 3.462200 34 1 0 0.850104 7.942039 5.352281 35 1 0 -2.242514 8.956699 4.125366 36 1 0 -2.739548 7.104391 8.979594 37 1 0 -0.985680 6.851912 10.484636 38 1 0 0.697495 5.832490 11.965098 39 1 0 3.163857 4.934739 8.549109 40 1 0 1.454592 5.937107 7.061525 41 1 0 1.972573 8.706203 2.480962 42 1 0 0.543263 10.955758 -0.885247 43 1 0 -1.529947 11.547875 0.425557 44 1 0 -0.974897 11.057104 4.874060 45 1 0 -0.276494 10.078918 6.177714 46 1 0 -0.498330 6.482900 3.651047 47 1 0 -2.273691 6.494700 3.601348 48 1 0 -1.346456 7.412720 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414206 3.858126 5.491403 2.827829 0.000000 6 N 5.917878 5.159308 6.045361 3.047654 1.349146 7 N 7.604105 5.268618 5.338133 4.416504 2.190414 8 N 2.553794 5.229298 7.394499 2.727038 4.351497 9 N 9.344855 12.619548 13.023644 8.918792 10.073992 10 C 7.198376 5.800416 5.913189 3.990475 2.080810 11 C 6.559015 3.966076 5.037000 3.753289 1.344743 12 C 4.052467 3.005788 5.794370 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900308 2.441653 3.831606 15 C 3.744807 3.802998 5.648887 2.946806 5.025138 16 C 1.735294 4.200160 7.172790 2.922469 4.250483 17 C 1.714943 6.302269 9.520394 4.940307 5.874668 18 C 2.541743 6.310377 8.754563 4.026057 5.293270 19 C 8.184122 11.505261 12.134600 7.885957 9.077240 20 C 3.979970 7.583784 9.424361 4.683586 5.987963 21 C 4.700469 8.667723 10.763037 5.996167 6.959760 22 C 6.075080 9.888216 11.539882 6.874583 7.862206 23 C 6.759610 10.151810 11.112337 6.676528 7.915715 24 C 6.290314 9.249868 9.821362 5.529444 7.076597 25 C 4.973015 7.936101 8.907138 4.400266 6.065421 26 C 5.254802 2.375982 3.627868 2.357662 2.958237 27 C 6.423555 3.626439 2.351181 2.647257 3.572698 28 C 7.602491 4.082157 1.346370 4.033696 4.571828 29 C 7.848437 3.620342 2.355929 4.946534 5.045915 30 C 6.926558 2.346919 3.614125 4.796944 4.628586 31 C 5.593912 1.355657 4.073110 3.684525 3.622353 32 H 7.993143 6.874620 6.524435 4.708024 3.122810 33 H 6.729280 3.345968 4.853501 4.245980 2.133530 34 H 4.077171 4.769230 5.746974 0.978843 3.236526 35 H 2.858949 2.265100 6.244396 3.361204 4.105491 36 H 2.451056 7.214412 10.600127 6.001663 6.793051 37 H 4.426903 8.677653 11.295143 6.499872 7.202841 38 H 6.776671 10.749579 12.580442 7.893368 8.701775 39 H 7.115665 9.692848 9.658222 5.725038 7.416863 40 H 4.911201 7.321498 7.915049 3.567331 5.592948 41 H 6.561678 4.514852 2.593004 2.248526 3.694353 42 H 8.887258 4.508549 2.599745 5.991395 6.008596 43 H 7.368471 2.559788 4.514127 5.766984 5.365382 44 H 4.108771 2.313044 6.128052 3.364909 2.072401 45 H 3.472707 3.844659 6.735633 2.717749 2.046475 46 H 4.221850 4.646618 5.538241 2.604043 5.144143 47 H 3.518552 4.379326 6.626884 3.933247 5.938435 48 H 4.646063 3.475218 4.927557 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428508 6.389527 0.000000 9 N 9.081502 11.159271 7.616897 0.000000 10 C 1.321597 1.358164 5.708855 9.847180 0.000000 11 C 2.203400 1.322040 5.621479 11.238801 2.086609 12 C 2.430482 3.595002 3.343615 9.958945 3.466749 13 C 3.268456 4.342349 2.936243 9.932593 4.233656 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704414 6.833292 3.156343 10.327311 6.707200 16 C 4.710360 6.397649 1.304286 8.879956 5.967921 17 C 5.995950 8.001189 2.305011 7.760186 7.316417 18 C 5.206663 7.320454 1.376170 6.856125 6.510854 19 C 8.152013 10.289289 6.471223 1.163349 9.004595 20 C 5.574111 7.803878 2.454857 5.389471 6.796544 21 C 6.461092 8.718094 3.724408 4.831536 7.647023 22 C 7.173954 9.428401 4.867729 3.509040 8.249368 23 C 7.105601 9.309191 5.075066 2.592284 8.079792 24 C 6.307125 8.456224 4.238823 3.509309 7.275635 25 C 5.490999 7.664849 2.858261 4.832211 6.593774 26 C 3.957309 4.230375 4.394375 11.253224 4.541348 27 C 4.286082 4.257657 5.157091 11.402462 4.592479 28 C 5.350228 4.781222 6.512014 12.711430 5.402516 29 C 6.050876 5.254144 7.185999 13.809730 6.094629 30 C 5.823024 5.227641 6.663083 13.695348 6.055388 31 C 4.846133 4.735494 5.331357 12.482891 5.329144 32 H 2.100622 2.150663 6.334509 9.547357 1.081666 33 H 3.230931 2.150410 6.103766 12.181705 3.146732 34 H 3.242913 4.991494 1.871944 8.084206 4.357469 35 H 5.084451 6.085208 3.317764 10.924895 6.118980 36 H 6.859868 8.892865 3.349004 7.722092 8.169688 37 H 6.823217 9.041316 4.065999 5.637483 8.038983 38 H 7.994298 10.234718 5.828122 3.490079 9.040885 39 H 6.579745 8.605962 4.881071 3.490956 7.420518 40 H 5.109535 7.161730 2.511447 5.648274 6.179791 41 H 4.072311 4.328931 4.902366 10.586844 4.387587 42 H 6.988031 5.959688 8.262317 14.807609 6.902074 43 H 6.628136 5.917570 7.425746 14.614083 6.839483 44 H 3.262658 3.967568 4.052656 10.891572 4.125047 45 H 2.527293 4.201078 2.745481 9.134495 3.762570 46 H 5.591095 6.853023 2.959146 9.580227 6.575726 47 H 6.617682 7.836874 3.472862 10.541548 7.684962 48 H 6.028983 6.810040 4.157529 11.270971 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162687 4.732625 4.781310 3.914690 4.691848 18 C 6.619408 4.331683 4.226573 3.661959 4.345279 19 C 10.280598 8.883290 8.850662 8.888979 9.228014 20 C 7.320908 5.299319 5.225561 4.916103 5.463684 21 C 8.295180 6.323282 6.462110 6.129652 6.763747 22 C 9.166434 7.399300 7.522804 7.323882 7.871963 23 C 9.169170 7.597754 7.555084 7.514610 7.902883 24 C 8.297754 6.772575 6.532897 6.569572 6.831092 25 C 7.331494 5.582445 5.284262 5.209782 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557437 3.558753 2.529379 3.631772 3.688136 28 C 4.185381 4.691568 3.804257 4.784197 4.697696 29 C 4.494174 5.048795 4.347016 5.135729 5.138186 30 C 4.200635 4.366720 3.844401 4.425718 4.666269 31 C 3.551991 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595791 7.552555 33 H 1.080664 2.847614 3.526469 4.801396 5.821327 34 H 4.364527 2.663458 1.921355 2.472200 3.049016 35 H 4.863105 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685924 5.840132 4.953269 5.697664 37 H 8.534681 6.468523 6.753660 6.299216 7.052493 38 H 9.997859 8.253963 8.482720 8.257846 8.857756 39 H 8.554451 7.242215 6.880401 7.045088 7.164561 40 H 6.798012 5.117188 4.578748 4.582198 4.735993 41 H 3.863600 3.802572 2.722950 3.875167 3.838186 42 H 5.318181 6.093941 5.431337 6.189490 6.109524 43 H 4.864054 5.049449 4.694523 5.099556 5.379665 44 H 2.727913 1.090509 2.193503 2.811179 4.225841 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590448 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715611 10.202077 6.705110 27 C 4.868783 7.214312 6.515928 10.419087 7.308477 28 C 6.129101 8.515566 7.875229 11.751146 8.693061 29 C 6.577131 8.977055 8.523976 12.809308 9.494953 30 C 5.864784 8.201887 7.933822 12.641659 9.044854 31 C 4.514003 6.830156 6.574578 11.406433 7.713090 32 H 6.758576 7.926639 7.031034 8.800518 7.105373 33 H 5.676881 7.564077 7.156317 11.192978 8.008639 34 H 2.412663 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584405 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889207 7.110276 6.236285 9.646880 6.839748 42 H 7.644924 10.048574 9.603941 13.824433 10.567570 43 H 6.510078 8.765697 8.639045 13.542102 9.826070 44 H 3.359324 5.080102 4.953208 9.799769 6.063425 45 H 2.559075 3.872505 3.486170 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517940 5.050220 47 H 2.702939 4.532679 4.420992 9.432988 5.596838 48 H 3.435156 5.726846 5.396892 10.189276 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967989 8.999661 8.949210 7.849429 6.649566 27 C 8.626987 9.520594 9.268621 8.057428 6.989171 28 C 10.013284 10.904898 10.627499 9.395520 8.354358 29 C 10.780202 11.772952 11.622262 10.444066 9.319512 30 C 10.267456 11.363566 11.376869 10.291348 9.073673 31 C 8.911888 10.034648 10.110765 9.076605 7.823991 32 H 7.865002 8.297001 8.020555 7.270433 6.782726 33 H 9.012675 9.970501 10.030241 9.139684 8.091025 34 H 5.029855 5.920566 5.767983 4.661208 3.470834 35 H 6.797951 8.064098 8.383661 7.524505 6.151330 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567899 7.305646 6.341113 42 H 11.858770 12.839059 12.658866 11.460859 10.359859 43 H 11.003297 12.152287 12.248397 11.207929 9.956684 44 H 7.008991 8.164322 8.484997 7.726777 6.498040 45 H 5.334342 6.431883 6.740049 6.042487 4.861835 46 H 6.414722 7.393655 7.255673 6.089223 4.861899 47 H 6.811123 7.960442 8.092353 7.110080 5.798261 48 H 7.818085 8.910451 8.888916 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507421 5.412376 6.187770 6.973109 7.047612 33 H 3.029320 3.508557 3.876017 3.858800 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009113 5.062306 4.101966 36 H 7.271815 8.289979 9.586968 10.019020 9.199551 37 H 8.272361 9.073404 10.446787 11.099625 10.461919 38 H 9.975277 10.539634 11.924926 12.764259 12.310578 39 H 8.075304 8.096907 9.379073 10.520101 10.510211 40 H 5.840332 6.067447 7.410479 8.422188 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960292 4.030878 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009214 4.748965 5.679627 6.002485 5.433570 48 H 2.665094 3.207624 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363910 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985363 4.936097 0.000000 35 H 2.822179 7.099966 4.713901 3.478382 0.000000 36 H 7.829331 8.731716 8.488275 5.171523 5.219350 37 H 9.082464 8.325379 9.186804 5.558736 6.815429 38 H 10.966869 9.045885 10.806717 6.942826 8.936763 39 H 9.374326 7.323561 9.420946 4.961554 8.060677 40 H 7.073799 6.435468 7.515650 2.703086 5.604245 41 H 3.371247 5.057695 4.093760 3.176217 4.531420 42 H 3.392062 7.730233 4.620852 6.934220 6.071494 43 H 2.137771 7.852072 3.940466 6.552809 4.572804 44 H 2.797307 5.163314 2.684333 3.641834 2.564974 45 H 4.096397 4.613537 3.793061 2.552805 3.055608 46 H 4.260120 7.310130 6.158565 2.615636 3.063795 47 H 4.433352 8.529831 6.745896 3.862466 2.517341 48 H 3.079646 7.765016 5.621519 3.717309 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732036 9.991640 7.243308 5.377523 42 H 11.087153 12.184148 13.834849 11.494663 9.442911 43 H 9.714898 11.114557 13.068594 11.478566 9.188268 44 H 5.966016 7.011585 8.965283 8.253401 6.074684 45 H 4.771266 5.428268 7.243937 6.627376 4.575192 46 H 5.814010 6.860875 8.424753 6.308679 3.967764 47 H 5.432704 7.011863 8.900493 7.515367 5.117013 48 H 6.732085 8.111646 9.907443 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956904 4.509780 0.000000 45 H 4.539672 7.164236 6.067643 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758804 4.400522 47 H 4.916987 6.925735 6.014432 4.911434 4.844901 48 H 3.563079 5.188443 4.586215 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677138996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133075878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000001 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000231 -0.000002997 -0.000001914 2 9 -0.000000585 -0.000001544 -0.000000958 3 9 0.000002062 0.000002635 0.000001326 4 8 0.000000632 0.000000802 0.000000361 5 7 -0.000001932 0.000000480 0.000000743 6 7 -0.000002451 0.000001647 0.000001388 7 7 -0.000002751 0.000002133 0.000001855 8 7 0.000000453 -0.000000839 -0.000000626 9 7 0.000000132 0.000001976 0.000001234 10 6 -0.000002645 0.000002244 0.000001897 11 6 -0.000002457 0.000001223 0.000001243 12 6 -0.000001354 -0.000000308 0.000000051 13 6 0.000000035 -0.000000177 -0.000000090 14 6 0.000000747 -0.000001281 -0.000000966 15 6 0.000002281 -0.000001221 -0.000001178 16 6 0.000000384 -0.000001656 -0.000001098 17 6 -0.000000320 -0.000002576 -0.000001507 18 6 0.000000021 -0.000001411 -0.000000944 19 6 0.000000177 0.000001332 0.000000950 20 6 0.000000015 -0.000000682 -0.000000475 21 6 -0.000000694 -0.000001096 -0.000000505 22 6 -0.000000822 -0.000000306 -0.000000096 23 6 0.000000121 0.000000691 0.000000382 24 6 0.000000803 0.000001096 0.000000468 25 6 0.000000760 0.000000443 0.000000117 26 6 0.000000597 0.000000134 0.000000047 27 6 0.000001090 0.000001258 0.000000671 28 6 0.000001562 0.000001576 0.000000665 29 6 0.000001097 0.000000854 0.000000381 30 6 0.000000397 -0.000000206 -0.000000205 31 6 0.000000256 -0.000000528 -0.000000413 32 1 -0.000002991 0.000003050 0.000002495 33 1 -0.000002293 0.000000688 0.000000837 34 1 0.000000520 0.000000518 0.000000117 35 1 0.000000365 -0.000002013 -0.000001297 36 1 -0.000000725 -0.000003133 -0.000001890 37 1 -0.000001286 -0.000001899 -0.000000967 38 1 -0.000001233 -0.000000691 -0.000000200 39 1 0.000001396 0.000001929 0.000000972 40 1 0.000001338 0.000000697 0.000000229 41 1 0.000001474 0.000001832 0.000000922 42 1 0.000001372 0.000001146 0.000000476 43 1 0.000000166 -0.000000811 -0.000000551 44 1 -0.000001792 -0.000001028 -0.000000276 45 1 -0.000001706 -0.000000670 -0.000000123 46 1 0.000002698 -0.000000426 -0.000000762 47 1 0.000002727 -0.000001923 -0.000001717 48 1 0.000002592 -0.000000961 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000037 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= -1.14D-11 DEPred=-6.70D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.99873810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.064614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706260 2 9 0 -2.014387 10.796722 2.824218 3 9 0 2.463630 9.476466 0.054189 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083068 11.159939 5.095575 6 7 0 2.108601 10.875452 5.924758 7 7 0 2.701070 12.489790 4.454106 8 7 0 -0.529424 7.361503 6.476580 9 7 0 3.815007 4.264362 11.912642 10 6 0 3.051119 11.699771 5.501936 11 6 0 1.454285 12.114817 4.224518 12 6 0 -0.144479 10.404089 5.144576 13 6 0 -0.084111 9.167656 4.204790 14 6 0 -1.387661 8.321991 4.372563 15 6 0 -1.376613 7.099728 3.447345 16 6 0 -1.519676 7.874210 5.800049 17 6 0 -2.201420 7.296697 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736570 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089855 6.417344 10.052411 22 6 0 0.857276 5.852916 10.892010 23 6 0 2.034554 5.316115 10.349396 24 6 0 2.251889 5.351136 8.964619 25 6 0 1.295180 5.914872 8.134208 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323562 2.033319 28 6 0 1.350480 9.800570 0.738706 29 6 0 0.394063 10.599759 0.128397 30 6 0 -0.749454 10.926331 0.851612 31 6 0 -0.894098 10.448237 2.145014 32 1 0 4.024325 11.735874 5.972645 33 1 0 0.793133 12.501556 3.462189 34 1 0 0.850100 7.942044 5.352278 35 1 0 -2.242519 8.956703 4.125368 36 1 0 -2.739551 7.104379 8.979589 37 1 0 -0.985690 6.851892 10.484631 38 1 0 0.697489 5.832478 11.965093 39 1 0 3.163875 4.934773 8.549109 40 1 0 1.454605 5.937133 7.061525 41 1 0 1.972564 8.706199 2.480959 42 1 0 0.543257 10.955752 -0.885253 43 1 0 -1.529950 11.547878 0.425552 44 1 0 -0.974893 11.057113 4.874055 45 1 0 -0.276504 10.078920 6.177711 46 1 0 -0.498337 6.482904 3.651042 47 1 0 -2.273698 6.494705 3.601347 48 1 0 -1.346466 7.412725 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796018 0.000000 5 N 5.414210 3.858137 5.491412 2.827821 0.000000 6 N 5.917870 5.159319 6.045394 3.047658 1.349146 7 N 7.604110 5.268638 5.338143 4.416485 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351485 9 N 9.344855 12.619549 13.023639 8.918791 10.073970 10 C 7.198371 5.800432 5.913220 3.990468 2.080810 11 C 6.559026 3.966093 5.036995 3.753269 1.344743 12 C 4.052474 3.005790 5.794373 2.422952 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900306 2.441653 3.831605 15 C 3.744803 3.803000 5.648881 2.946808 5.025138 16 C 1.735294 4.200165 7.172787 2.922469 4.250480 17 C 1.714943 6.302277 9.520392 4.940308 5.874667 18 C 2.541743 6.310382 8.754560 4.026056 5.293261 19 C 8.184123 11.505262 12.134594 7.885956 9.077219 20 C 3.979970 7.583788 9.424357 4.683585 5.987950 21 C 4.700469 8.667730 10.763037 5.996170 6.959754 22 C 6.075080 9.888222 11.539881 6.874585 7.862197 23 C 6.759611 10.151811 11.112332 6.676527 7.915696 24 C 6.290315 9.249867 9.821352 5.529439 7.076570 25 C 4.973016 7.936100 8.907129 4.400260 6.065395 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602491 4.082157 1.346369 4.033694 4.571838 29 C 7.848440 3.620342 2.355929 4.946533 5.045928 30 C 6.926563 2.346919 3.614125 4.796943 4.628599 31 C 5.593917 1.355657 4.073110 3.684525 3.622363 32 H 7.993133 6.874637 6.524478 4.708021 3.122810 33 H 6.729299 3.345987 4.853472 4.245954 2.133529 34 H 4.077171 4.769230 5.746972 0.978843 3.236514 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214419 10.600125 6.001664 6.793052 37 H 4.426902 8.677663 11.295147 6.499878 7.202844 38 H 6.776670 10.749586 12.580443 7.893372 8.701770 39 H 7.115666 9.692843 9.658208 5.725030 7.416829 40 H 4.911202 7.321494 7.915034 3.567319 5.592915 41 H 6.561676 4.514852 2.593004 2.248523 3.694355 42 H 8.887260 4.508549 2.599744 5.991393 6.008610 43 H 7.368477 2.559788 4.514127 5.766984 5.365396 44 H 4.108789 2.313046 6.128050 3.364909 2.072402 45 H 3.472709 3.844658 6.735637 2.717751 2.046474 46 H 4.221846 4.646619 5.538232 2.604045 5.144140 47 H 3.518544 4.379329 6.626878 3.933249 5.938435 48 H 4.646058 3.475218 4.927552 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428490 6.389508 0.000000 9 N 9.081470 11.159224 7.616898 0.000000 10 C 1.321597 1.358164 5.708834 9.847131 0.000000 11 C 2.203400 1.322040 5.621466 11.238768 2.086609 12 C 2.430481 3.595003 3.343613 9.958940 3.466748 13 C 3.268462 4.342346 2.936242 9.932592 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833288 3.156346 10.327317 6.707201 16 C 4.710351 6.397643 1.304286 8.879957 5.967911 17 C 5.995935 8.001184 2.305011 7.760186 7.316403 18 C 5.206643 7.320438 1.376170 6.856126 6.510832 19 C 8.151981 10.289244 6.471223 1.163349 9.004548 20 C 5.574086 7.803852 2.454857 5.389471 6.796512 21 C 6.461073 8.718077 3.724409 4.831536 7.646998 22 C 7.173930 9.428376 4.867730 3.509040 8.249337 23 C 7.105571 9.309151 5.075066 2.592284 8.079749 24 C 6.307088 8.456173 4.238823 3.509310 7.275583 25 C 5.490964 7.664804 2.858261 4.832212 6.593727 26 C 3.957327 4.230381 4.394374 11.253222 4.541364 27 C 4.286107 4.257660 5.157088 11.402458 4.592500 28 C 5.350258 4.781234 6.512011 12.711426 5.402546 29 C 6.050904 5.254166 7.185997 13.809726 6.094660 30 C 5.823047 5.227665 6.663083 13.695347 6.055417 31 C 4.846151 4.735512 5.331358 12.482890 5.329164 32 H 2.100622 2.150663 6.334485 9.547296 1.081666 33 H 3.230931 2.150410 6.103757 12.181677 3.146732 34 H 3.242907 4.991472 1.871942 8.084206 4.357453 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859852 8.892862 3.349004 7.722093 8.169673 37 H 6.823205 9.041312 4.066000 5.637483 8.038969 38 H 7.994278 10.234699 5.828123 3.490079 9.040858 39 H 6.579703 8.605900 4.881071 3.490957 7.420457 40 H 5.109496 7.161677 2.511446 5.648274 6.179739 41 H 4.072336 4.328924 4.902361 10.586839 4.387602 42 H 6.988061 5.959713 8.262316 14.807605 6.902109 43 H 6.628158 5.917599 7.425747 14.614082 6.839512 44 H 3.262655 3.967572 4.052661 10.891571 4.125047 45 H 2.527286 4.201077 2.745478 9.134494 3.762566 46 H 5.591099 6.853013 2.959150 9.580235 6.575724 47 H 6.617683 7.836871 3.472865 10.541555 7.684961 48 H 6.028994 6.810042 4.157532 11.270977 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162689 4.732631 4.781312 3.914690 4.691846 18 C 6.619400 4.331685 4.226574 3.661960 4.345279 19 C 10.280568 8.883285 8.850661 8.888981 9.228020 20 C 7.320892 5.299318 5.225561 4.916104 5.463687 21 C 8.295173 6.323287 6.462114 6.129654 6.763748 22 C 9.166421 7.399303 7.522806 7.323883 7.871965 23 C 9.169143 7.597751 7.555083 7.514611 7.902888 24 C 8.297717 6.772565 6.532893 6.569572 6.831099 25 C 7.331460 5.582436 5.284257 5.209783 5.523500 26 C 3.187095 2.502824 1.520208 2.534756 3.001397 27 C 3.557430 3.558754 2.529378 3.631771 3.688133 28 C 4.185380 4.691570 3.804257 4.784195 4.697692 29 C 4.494182 5.048798 4.347016 5.135728 5.138183 30 C 4.200649 4.366723 3.844402 4.425719 4.666267 31 C 3.552003 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526458 4.801396 5.821320 34 H 4.364507 2.663455 1.921355 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685931 5.840134 4.953269 5.697661 37 H 8.534687 6.468534 6.753667 6.299218 7.052492 38 H 9.997852 8.253969 8.482725 8.257848 8.857757 39 H 8.554403 7.242200 6.880393 7.045087 7.164569 40 H 6.797969 5.117173 4.578740 4.582198 4.736002 41 H 3.863585 3.802573 2.722949 3.875164 3.838182 42 H 5.318191 6.093944 5.431337 6.189489 6.109520 43 H 4.864074 5.049452 4.694523 5.099557 5.379664 44 H 2.727919 1.090509 2.193504 2.811185 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988326 4.210885 2.772384 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768980 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515925 10.419083 7.308474 28 C 6.129099 8.515565 7.875227 11.751142 8.693058 29 C 6.577131 8.977057 8.523975 12.809305 9.494952 30 C 5.864786 8.201890 7.933824 12.641657 9.044854 31 C 4.514005 6.830160 6.574580 11.406432 7.713091 32 H 6.758564 7.926617 7.031006 8.800459 7.105334 33 H 5.676883 7.564089 7.156315 11.192952 8.008629 34 H 2.412662 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862380 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766954 4.026875 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646875 6.839744 42 H 7.644924 10.048575 9.603941 13.824429 10.567568 43 H 6.510081 8.765703 8.639048 13.542101 9.826072 44 H 3.359334 5.080117 4.953217 9.799768 6.063430 45 H 2.559073 3.872508 3.486171 8.044686 4.415595 46 H 2.756284 4.797771 4.168815 8.517947 5.050223 47 H 2.702938 4.532674 4.420991 9.432995 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967992 8.999663 8.949208 7.849424 6.649561 27 C 8.626988 9.520594 9.268618 8.057421 6.989163 28 C 10.013285 10.904898 10.627495 9.395512 8.354350 29 C 10.780205 11.772954 11.622259 10.444059 9.319506 30 C 10.267460 11.363569 11.376868 10.291343 9.073668 31 C 8.911893 10.034651 10.110764 9.076601 7.823988 32 H 7.864968 8.296960 8.020501 7.270372 6.782672 33 H 9.012676 9.970495 10.030220 9.139650 8.090996 34 H 5.029858 5.920569 5.767982 4.661204 3.470829 35 H 6.797952 8.064098 8.383660 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951585 8.567895 7.305636 6.341103 42 H 11.858772 12.839060 12.658863 11.460852 10.359853 43 H 11.003302 12.152291 12.248397 11.207925 9.956681 44 H 7.009002 8.164330 8.484998 7.726772 6.498036 45 H 5.334349 6.431888 6.740048 6.042480 4.861828 46 H 6.414724 7.393659 7.255679 6.089232 4.861908 47 H 6.811122 7.960443 8.092359 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507440 5.412404 6.187808 6.973148 7.047645 33 H 3.029305 3.508530 3.875993 3.858789 3.417018 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586967 10.019022 9.199555 37 H 8.272368 9.073409 10.446792 11.099631 10.461927 38 H 9.975281 10.539637 11.924929 12.764263 12.310583 39 H 8.075296 8.096896 9.379061 10.520091 10.510203 40 H 5.840323 6.067434 7.410467 8.422178 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977530 4.907889 4.960291 4.030878 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330037 3.685499 4.786097 5.491256 5.257748 47 H 4.009214 4.748962 5.679623 6.002483 5.433569 48 H 2.665094 3.207622 3.966950 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363933 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428292 4.985349 4.936074 0.000000 35 H 2.822182 7.099968 4.713912 3.478381 0.000000 36 H 7.829335 8.731693 8.488290 5.171523 5.219349 37 H 9.082472 8.325356 9.186818 5.558741 6.815430 38 H 10.966875 9.045847 10.806717 6.942830 8.936763 39 H 9.374319 7.323490 9.420901 4.961548 8.060676 40 H 7.073793 6.435411 7.515611 2.703075 5.604244 41 H 3.371247 5.057719 4.093727 3.176214 4.531419 42 H 3.392061 7.730277 4.620843 6.934219 6.071496 43 H 2.137771 7.852105 3.940479 6.552809 4.572808 44 H 2.797306 5.163312 2.684343 3.641834 2.564981 45 H 4.096396 4.613531 3.793066 2.552805 3.055601 46 H 4.260119 7.310130 6.158549 2.615641 3.063795 47 H 4.433353 8.529830 6.745893 3.862468 2.517341 48 H 3.079645 7.765027 5.621511 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732039 9.991642 7.243295 5.377508 42 H 11.087155 12.184155 13.834852 11.494652 9.442900 43 H 9.714904 11.114566 13.068600 11.478559 9.188262 44 H 5.966031 7.011602 8.965294 8.253391 6.074675 45 H 4.771270 5.428280 7.243944 6.627366 4.575179 46 H 5.814007 6.860875 8.424756 6.308689 3.967775 47 H 5.432697 7.011857 8.900491 7.515379 5.117026 48 H 6.732081 8.111646 9.907445 8.018074 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523846 6.455173 6.092780 4.758808 4.400523 47 H 4.916983 6.925732 6.014432 4.911440 4.844898 48 H 3.563078 5.188439 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677642431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133579555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000002 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2722 2575. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000196 -0.000003039 -0.000001840 2 9 -0.000000430 -0.000001634 -0.000000885 3 9 0.000002158 0.000002629 0.000001273 4 8 0.000000633 0.000000708 0.000000371 5 7 -0.000002174 0.000000915 0.000000836 6 7 -0.000002006 0.000001195 0.000001316 7 7 -0.000002943 0.000002131 0.000001939 8 7 0.000000450 -0.000000952 -0.000000642 9 7 0.000000088 0.000001979 0.000001199 10 6 -0.000002772 0.000002406 0.000001961 11 6 -0.000002239 0.000001112 0.000001036 12 6 -0.000001519 -0.000000439 -0.000000004 13 6 0.000000232 -0.000000169 -0.000000154 14 6 0.000000771 -0.000001307 -0.000000967 15 6 0.000002310 -0.000001070 -0.000001105 16 6 0.000000317 -0.000001582 -0.000001121 17 6 -0.000000395 -0.000002522 -0.000001623 18 6 -0.000000006 -0.000001374 -0.000000796 19 6 0.000000215 0.000001350 0.000000954 20 6 0.000000033 -0.000000671 -0.000000400 21 6 -0.000000709 -0.000001018 -0.000000632 22 6 -0.000000635 -0.000000408 -0.000000124 23 6 -0.000000015 0.000000731 0.000000430 24 6 0.000000799 0.000001094 0.000000510 25 6 0.000000743 0.000000388 0.000000118 26 6 0.000000412 0.000000228 0.000000013 27 6 0.000001281 0.000001257 0.000000495 28 6 0.000001368 0.000001599 0.000000818 29 6 0.000001149 0.000000869 0.000000325 30 6 0.000000518 -0.000000228 -0.000000243 31 6 0.000000044 -0.000000520 -0.000000340 32 1 -0.000003024 0.000003046 0.000002477 33 1 -0.000002294 0.000000690 0.000000885 34 1 0.000000579 0.000000392 0.000000266 35 1 0.000000338 -0.000001948 -0.000001355 36 1 -0.000000663 -0.000003155 -0.000001881 37 1 -0.000001294 -0.000001882 -0.000000971 38 1 -0.000001223 -0.000000684 -0.000000206 39 1 0.000001378 0.000001914 0.000000992 40 1 0.000001324 0.000000709 0.000000199 41 1 0.000001438 0.000001856 0.000000908 42 1 0.000001360 0.000001146 0.000000497 43 1 0.000000146 -0.000000816 -0.000000538 44 1 -0.000001881 -0.000001007 -0.000000370 45 1 -0.000001710 -0.000000596 -0.000000049 46 1 0.000002722 -0.000000435 -0.000000761 47 1 0.000002724 -0.000001933 -0.000001721 48 1 0.000002601 -0.000000954 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 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= -6.82D-12 DEPred=-6.06D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.04416030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 -0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000015 0.000004 NO Predicted change in Energy=-5.952605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995449 7.984254 6.706263 2 9 0 -2.014384 10.796715 2.824221 3 9 0 2.463640 9.476477 0.054195 4 8 0 1.049208 8.394196 4.507268 5 7 0 1.083064 11.159946 5.095569 6 7 0 2.108611 10.875457 5.924733 7 7 0 2.701046 12.489815 4.454091 8 7 0 -0.529424 7.361498 6.476581 9 7 0 3.814997 4.264344 11.912643 10 6 0 3.051115 11.699789 5.501907 11 6 0 1.454261 12.114835 4.224516 12 6 0 -0.144478 10.404086 5.144577 13 6 0 -0.084107 9.167652 4.204792 14 6 0 -1.387657 8.321988 4.372564 15 6 0 -1.376606 7.099723 3.447347 16 6 0 -1.519674 7.874209 5.800051 17 6 0 -2.201418 7.296704 8.061925 18 6 0 -0.888163 7.035729 7.764612 19 6 0 3.016106 4.736555 11.211095 20 6 0 0.111774 6.450664 8.664175 21 6 0 -0.089851 6.417355 10.052415 22 6 0 0.857278 5.852922 10.892013 23 6 0 2.034548 5.316105 10.349398 24 6 0 2.251877 5.351113 8.964620 25 6 0 1.295171 5.914853 8.134209 26 6 0 0.062804 9.644539 2.768816 27 6 0 1.203591 9.323564 2.033323 28 6 0 1.350487 9.800575 0.738711 29 6 0 0.394069 10.599763 0.128402 30 6 0 -0.749450 10.926330 0.851616 31 6 0 -0.894094 10.448234 2.145017 32 1 0 4.024328 11.735894 5.972604 33 1 0 0.793096 12.501576 3.462200 34 1 0 0.850103 7.942039 5.352281 35 1 0 -2.242514 8.956699 4.125366 36 1 0 -2.739548 7.104390 8.979593 37 1 0 -0.985679 6.851915 10.484636 38 1 0 0.697497 5.832494 11.965098 39 1 0 3.163856 4.934737 8.549108 40 1 0 1.454590 5.937104 7.061524 41 1 0 1.972573 8.706203 2.480962 42 1 0 0.543264 10.955759 -0.885247 43 1 0 -1.529947 11.547876 0.425556 44 1 0 -0.974897 11.057104 4.874059 45 1 0 -0.276496 10.078918 6.177714 46 1 0 -0.498330 6.482900 3.651047 47 1 0 -2.273691 6.494700 3.601348 48 1 0 -1.346457 7.412720 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893125 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622000 4.241503 4.796021 0.000000 5 N 5.414206 3.858127 5.491403 2.827828 0.000000 6 N 5.917878 5.159309 6.045363 3.047654 1.349146 7 N 7.604105 5.268619 5.338132 4.416502 2.190414 8 N 2.553794 5.229298 7.394499 2.727038 4.351496 9 N 9.344855 12.619548 13.023643 8.918792 10.073991 10 C 7.198376 5.800417 5.913190 3.990474 2.080810 11 C 6.559016 3.966077 5.036999 3.753288 1.344743 12 C 4.052467 3.005788 5.794370 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900309 2.441653 3.831606 15 C 3.744807 3.802998 5.648887 2.946806 5.025138 16 C 1.735294 4.200160 7.172790 2.922469 4.250483 17 C 1.714943 6.302269 9.520394 4.940307 5.874668 18 C 2.541743 6.310377 8.754563 4.026056 5.293269 19 C 8.184123 11.505261 12.134599 7.885957 9.077238 20 C 3.979970 7.583784 9.424361 4.683585 5.987962 21 C 4.700469 8.667723 10.763036 5.996166 6.959757 22 C 6.075080 9.888216 11.539881 6.874582 7.862204 23 C 6.759610 10.151809 11.112336 6.676527 7.915714 24 C 6.290314 9.249868 9.821361 5.529444 7.076597 25 C 4.973015 7.936102 8.907138 4.400266 6.065420 26 C 5.254803 2.375982 3.627868 2.357662 2.958237 27 C 6.423556 3.626439 2.351181 2.647256 3.572698 28 C 7.602491 4.082157 1.346370 4.033696 4.571828 29 C 7.848438 3.620342 2.355929 4.946534 5.045915 30 C 6.926559 2.346919 3.614125 4.796944 4.628587 31 C 5.593912 1.355657 4.073110 3.684525 3.622353 32 H 7.993143 6.874621 6.524437 4.708024 3.122810 33 H 6.729280 3.345970 4.853498 4.245979 2.133529 34 H 4.077171 4.769230 5.746974 0.978843 3.236525 35 H 2.858949 2.265101 6.244397 3.361204 4.105491 36 H 2.451056 7.214412 10.600127 6.001663 6.793051 37 H 4.426903 8.677652 11.295141 6.499870 7.202837 38 H 6.776671 10.749578 12.580440 7.893367 8.701772 39 H 7.115665 9.692848 9.658223 5.725039 7.416863 40 H 4.911200 7.321499 7.915049 3.567332 5.592949 41 H 6.561678 4.514852 2.593004 2.248526 3.694353 42 H 8.887258 4.508549 2.599744 5.991394 6.008597 43 H 7.368471 2.559788 4.514127 5.766984 5.365382 44 H 4.108772 2.313044 6.128051 3.364909 2.072401 45 H 3.472706 3.844659 6.735634 2.717750 2.046475 46 H 4.221850 4.646618 5.538241 2.604043 5.144143 47 H 3.518552 4.379326 6.626884 3.933247 5.938435 48 H 4.646063 3.475218 4.927557 3.337845 5.216125 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428506 6.389526 0.000000 9 N 9.081499 11.159268 7.616897 0.000000 10 C 1.321597 1.358164 5.708854 9.847177 0.000000 11 C 2.203400 1.322040 5.621478 11.238798 2.086609 12 C 2.430482 3.595003 3.343614 9.958945 3.466749 13 C 3.268456 4.342349 2.936243 9.932593 4.233656 14 C 4.599274 5.839086 2.466980 10.019225 5.691015 15 C 5.704414 6.833291 3.156343 10.327311 6.707200 16 C 4.710360 6.397649 1.304286 8.879957 5.967920 17 C 5.995949 8.001188 2.305011 7.760186 7.316416 18 C 5.206661 7.320453 1.376170 6.856125 6.510853 19 C 8.152011 10.289286 6.471223 1.163349 9.004591 20 C 5.574109 7.803876 2.454857 5.389471 6.796542 21 C 6.461088 8.718091 3.724408 4.831536 7.647019 22 C 7.173950 9.428397 4.867729 3.509041 8.249364 23 C 7.105599 9.309188 5.075066 2.592284 8.079789 24 C 6.307124 8.456222 4.238823 3.509310 7.275634 25 C 5.490998 7.664847 2.858261 4.832212 6.593773 26 C 3.957310 4.230375 4.394375 11.253223 4.541349 27 C 4.286083 4.257656 5.157091 11.402461 4.592479 28 C 5.350229 4.781221 6.512014 12.711429 5.402517 29 C 6.050877 5.254144 7.185998 13.809729 6.094630 30 C 5.823025 5.227641 6.663083 13.695348 6.055390 31 C 4.846134 4.735495 5.331357 12.482890 5.329145 32 H 2.100622 2.150663 6.334508 9.547353 1.081666 33 H 3.230931 2.150410 6.103766 12.181703 3.146732 34 H 3.242913 4.991493 1.871944 8.084206 4.357468 35 H 5.084451 6.085208 3.317764 10.924895 6.118981 36 H 6.859866 8.892864 3.349003 7.722092 8.169686 37 H 6.823212 9.041312 4.065999 5.637484 8.038978 38 H 7.994293 10.234713 5.828122 3.490079 9.040879 39 H 6.579745 8.605961 4.881071 3.490956 7.420517 40 H 5.109536 7.161730 2.511447 5.648274 6.179792 41 H 4.072312 4.328930 4.902366 10.586843 4.387587 42 H 6.988032 5.959689 8.262317 14.807608 6.902075 43 H 6.628137 5.917571 7.425746 14.614083 6.839485 44 H 3.262658 3.967568 4.052657 10.891572 4.125047 45 H 2.527293 4.201078 2.745481 9.134495 3.762570 46 H 5.591095 6.853022 2.959146 9.580227 6.575726 47 H 6.617682 7.836873 3.472863 10.541548 7.684962 48 H 6.028984 6.810040 4.157530 11.270971 6.880165 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324583 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413826 2.953149 2.505733 1.501883 2.481030 17 C 7.162686 4.732625 4.781309 3.914690 4.691848 18 C 6.619407 4.331683 4.226573 3.661959 4.345279 19 C 10.280596 8.883289 8.850662 8.888980 9.228015 20 C 7.320907 5.299319 5.225561 4.916103 5.463684 21 C 8.295177 6.323281 6.462109 6.129652 6.763748 22 C 9.166431 7.399299 7.522803 7.323881 7.871963 23 C 9.169168 7.597754 7.555084 7.514610 7.902884 24 C 8.297753 6.772575 6.532897 6.569572 6.831092 25 C 7.331493 5.582445 5.284262 5.209782 5.523494 26 C 3.187096 2.502823 1.520208 2.534756 3.001398 27 C 3.557436 3.558753 2.529379 3.631773 3.688137 28 C 4.185380 4.691567 3.804257 4.784197 4.697696 29 C 4.494174 5.048795 4.347016 5.135729 5.138187 30 C 4.200635 4.366720 3.844401 4.425718 4.666269 31 C 3.551992 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595791 7.552555 33 H 1.080664 2.847614 3.526468 4.801396 5.821326 34 H 4.364526 2.663458 1.921355 2.472201 3.049017 35 H 4.863106 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685924 5.840132 4.953269 5.697664 37 H 8.534678 6.468521 6.753658 6.299216 7.052493 38 H 9.997855 8.253961 8.482719 8.257846 8.857756 39 H 8.554451 7.242215 6.880401 7.045088 7.164561 40 H 6.798012 5.117189 4.578749 4.582198 4.735993 41 H 3.863599 3.802572 2.722950 3.875167 3.838186 42 H 5.318181 6.093941 5.431337 6.189490 6.109524 43 H 4.864055 5.049449 4.694523 5.099556 5.379665 44 H 2.727913 1.090509 2.193503 2.811179 4.225841 45 H 3.309903 1.091116 2.181705 2.753189 4.188167 46 H 5.988336 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715611 10.202077 6.705110 27 C 4.868783 7.214311 6.515927 10.419086 7.308476 28 C 6.129101 8.515566 7.875229 11.751145 8.693061 29 C 6.577131 8.977056 8.523976 12.809307 9.494953 30 C 5.864784 8.201887 7.933822 12.641658 9.044854 31 C 4.514003 6.830156 6.574578 11.406433 7.713090 32 H 6.758576 7.926637 7.031032 8.800514 7.105371 33 H 5.676881 7.564078 7.156317 11.192976 8.008638 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026873 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236285 9.646879 6.839748 42 H 7.644924 10.048574 9.603941 13.824432 10.567570 43 H 6.510079 8.765697 8.639045 13.542102 9.826070 44 H 3.359325 5.080103 4.953209 9.799769 6.063425 45 H 2.559075 3.872504 3.486170 8.044687 4.415594 46 H 2.756284 4.797773 4.168814 8.517940 5.050220 47 H 2.702939 4.532679 4.420992 9.432989 5.596839 48 H 3.435156 5.726846 5.396892 10.189277 6.502792 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967988 8.999660 8.949209 7.849429 6.649566 27 C 8.626986 9.520593 9.268620 8.057428 6.989171 28 C 10.013283 10.904897 10.627498 9.395520 8.354358 29 C 10.780201 11.772951 11.622262 10.444066 9.319512 30 C 10.267455 11.363566 11.376868 10.291348 9.073673 31 C 8.911887 10.034647 10.110764 9.076605 7.823991 32 H 7.864997 8.296996 8.020551 7.270431 6.782725 33 H 9.012673 9.970499 10.030239 9.139682 8.091024 34 H 5.029854 5.920566 5.767982 4.661208 3.470835 35 H 6.797951 8.064097 8.383661 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290419 4.290528 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174308 8.951585 8.567899 7.305645 6.341113 42 H 11.858769 12.839058 12.658865 11.460859 10.359859 43 H 11.003296 12.152286 12.248397 11.207929 9.956684 44 H 7.008991 8.164322 8.484997 7.726778 6.498041 45 H 5.334341 6.431882 6.740049 6.042487 4.861836 46 H 6.414722 7.393656 7.255673 6.089223 4.861899 47 H 6.811124 7.960443 8.092354 7.110080 5.798261 48 H 7.818085 8.910452 8.888917 7.764446 6.488286 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507422 5.412377 6.187772 6.973110 7.047614 33 H 3.029319 3.508555 3.876014 3.858798 3.417015 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101966 36 H 7.271815 8.289979 9.586968 10.019020 9.199551 37 H 8.272360 9.073403 10.446785 11.099623 10.461918 38 H 9.975276 10.539633 11.924925 12.764258 12.310577 39 H 8.075305 8.096907 9.379073 10.520102 10.510212 40 H 5.840333 6.067448 7.410480 8.422189 8.265176 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465108 5.683951 6.108609 5.413789 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009214 4.748965 5.679627 6.002486 5.433570 48 H 2.665094 3.207624 3.966953 4.283556 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363911 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428293 4.985362 4.936095 0.000000 35 H 2.822179 7.099966 4.713902 3.478382 0.000000 36 H 7.829331 8.731714 8.488276 5.171523 5.219350 37 H 9.082463 8.325374 9.186801 5.558735 6.815428 38 H 10.966868 9.045879 10.806714 6.942825 8.936762 39 H 9.374326 7.323560 9.420945 4.961555 8.060678 40 H 7.073800 6.435469 7.515650 2.703087 5.604245 41 H 3.371247 5.057696 4.093757 3.176217 4.531420 42 H 3.392062 7.730235 4.620851 6.934220 6.071494 43 H 2.137771 7.852073 3.940466 6.552809 4.572804 44 H 2.797306 5.163314 2.684333 3.641834 2.564975 45 H 4.096396 4.613537 3.793061 2.552805 3.055607 46 H 4.260120 7.310130 6.158564 2.615637 3.063795 47 H 4.433352 8.529831 6.745895 3.862467 2.517341 48 H 3.079646 7.765016 5.621518 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304197 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185481 8.732034 9.991639 7.243308 5.377524 42 H 11.087154 12.184147 13.834847 11.494663 9.442912 43 H 9.714898 11.114556 13.068593 11.478567 9.188269 44 H 5.966016 7.011583 8.965282 8.253402 6.074686 45 H 4.771265 5.428265 7.243935 6.627378 4.575194 46 H 5.814010 6.860876 8.424754 6.308679 3.967763 47 H 5.432704 7.011864 8.900494 7.515367 5.117012 48 H 6.732085 8.111646 9.907444 8.018066 5.634622 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956903 4.509780 0.000000 45 H 4.539672 7.164235 6.067643 1.773169 0.000000 46 H 3.523852 6.455180 6.092783 4.758804 4.400523 47 H 4.916987 6.925736 6.014432 4.911434 4.844901 48 H 3.563080 5.188443 4.586215 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327078 0.0737507 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677414525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133351385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1394 610. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000230 -0.000002993 -0.000001927 2 9 -0.000000546 -0.000001555 -0.000000973 3 9 0.000002079 0.000002631 0.000001312 4 8 0.000000616 0.000000800 0.000000367 5 7 -0.000001891 0.000000585 0.000000686 6 7 -0.000002420 0.000001646 0.000001400 7 7 -0.000002834 0.000002217 0.000001738 8 7 0.000000443 -0.000000835 -0.000000633 9 7 0.000000169 0.000001950 0.000001269 10 6 -0.000002680 0.000002110 0.000002022 11 6 -0.000002483 0.000001164 0.000001248 12 6 -0.000001348 -0.000000291 0.000000065 13 6 0.000000038 -0.000000181 -0.000000096 14 6 0.000000757 -0.000001280 -0.000000965 15 6 0.000002281 -0.000001221 -0.000001183 16 6 0.000000378 -0.000001650 -0.000001091 17 6 -0.000000323 -0.000002575 -0.000001509 18 6 0.000000042 -0.000001414 -0.000000953 19 6 -0.000000053 0.000001472 0.000000744 20 6 0.000000018 -0.000000678 -0.000000487 21 6 -0.000000664 -0.000001116 -0.000000474 22 6 -0.000000674 -0.000000381 -0.000000135 23 6 0.000000169 0.000000663 0.000000428 24 6 0.000000796 0.000001088 0.000000632 25 6 0.000000796 0.000000425 0.000000142 26 6 0.000000604 0.000000140 0.000000008 27 6 0.000001068 0.000001261 0.000000691 28 6 0.000001562 0.000001562 0.000000688 29 6 0.000001100 0.000000860 0.000000363 30 6 0.000000382 -0.000000203 -0.000000183 31 6 0.000000235 -0.000000545 -0.000000376 32 1 -0.000002965 0.000003064 0.000002503 33 1 -0.000002262 0.000000678 0.000000861 34 1 0.000000520 0.000000520 0.000000107 35 1 0.000000375 -0.000002016 -0.000001298 36 1 -0.000000741 -0.000003138 -0.000001870 37 1 -0.000001308 -0.000001899 -0.000000963 38 1 -0.000001244 -0.000000692 -0.000000233 39 1 0.000001370 0.000001951 0.000000973 40 1 0.000001339 0.000000704 0.000000220 41 1 0.000001466 0.000001838 0.000000917 42 1 0.000001373 0.000001148 0.000000467 43 1 0.000000164 -0.000000809 -0.000000555 44 1 -0.000001788 -0.000001034 -0.000000267 45 1 -0.000001701 -0.000000661 -0.000000133 46 1 0.000002697 -0.000000424 -0.000000762 47 1 0.000002729 -0.000001924 -0.000001717 48 1 0.000002592 -0.000000963 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000040 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= 4.59D-11 DEPred=-5.95D-12 R=-7.72D+00 Trust test=-7.72D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.92929352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 -0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 -0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00002 -0.00002 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00002 -0.00002 2.58912 D16 0.54025 -0.00000 0.00000 -0.00002 -0.00002 0.54022 D17 1.47954 -0.00000 0.00000 -0.00002 -0.00002 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00002 -0.00002 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00002 -0.00002 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13811 -0.00000 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0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.625896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014387 10.796724 2.824219 3 9 0 2.463627 9.476462 0.054187 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083070 11.159939 5.095575 6 7 0 2.108601 10.875454 5.924761 7 7 0 2.701075 12.489785 4.454106 8 7 0 -0.529424 7.361505 6.476581 9 7 0 3.815007 4.264364 11.912643 10 6 0 3.051120 11.699770 5.501939 11 6 0 1.454289 12.114814 4.224516 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084112 9.167657 4.204790 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376614 7.099729 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201420 7.296695 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736571 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089858 6.417338 10.052411 22 6 0 0.857273 5.852910 10.892010 23 6 0 2.034555 5.316116 10.349396 24 6 0 2.251893 5.351144 8.964620 25 6 0 1.295184 5.914879 8.134209 26 6 0 0.062798 9.644541 2.768813 27 6 0 1.203583 9.323561 2.033318 28 6 0 1.350477 9.800567 0.738704 29 6 0 0.394061 10.599757 0.128396 30 6 0 -0.749455 10.926331 0.851611 31 6 0 -0.894099 10.448238 2.145014 32 1 0 4.024325 11.735873 5.972650 33 1 0 0.793140 12.501551 3.462184 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242519 8.956705 4.125369 36 1 0 -2.739552 7.104376 8.979588 37 1 0 -0.985696 6.851880 10.484631 38 1 0 0.697484 5.832466 11.965093 39 1 0 3.163881 4.934786 8.549110 40 1 0 1.454611 5.937145 7.061526 41 1 0 1.972562 8.706198 2.480957 42 1 0 0.543255 10.955750 -0.885255 43 1 0 -1.529951 11.547878 0.425552 44 1 0 -0.974892 11.057115 4.874055 45 1 0 -0.276503 10.078921 6.177711 46 1 0 -0.498338 6.482905 3.651042 47 1 0 -2.273699 6.494707 3.601349 48 1 0 -1.346468 7.412726 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796018 0.000000 5 N 5.414212 3.858137 5.491414 2.827820 0.000000 6 N 5.917871 5.159321 6.045401 3.047660 1.349146 7 N 7.604112 5.268640 5.338145 4.416482 2.190414 8 N 2.553794 5.229302 7.394494 2.727037 4.351485 9 N 9.344855 12.619549 13.023640 8.918792 10.073969 10 C 7.198372 5.800434 5.913226 3.990468 2.080810 11 C 6.559029 3.966095 5.036994 3.753265 1.344743 12 C 4.052476 3.005790 5.794374 2.422952 1.442423 13 C 4.016681 2.878507 4.879943 1.405037 2.474874 14 C 2.853981 2.985708 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648879 2.946808 5.025138 16 C 1.735294 4.200166 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520392 4.940309 5.874669 18 C 2.541743 6.310383 8.754559 4.026057 5.293262 19 C 8.184123 11.505263 12.134595 7.885957 9.077218 20 C 3.979970 7.583788 9.424357 4.683586 5.987950 21 C 4.700469 8.667733 10.763039 5.996173 6.959759 22 C 6.075079 9.888224 11.539884 6.874588 7.862200 23 C 6.759611 10.151812 11.112332 6.676527 7.915695 24 C 6.290315 9.249866 9.821350 5.529437 7.076564 25 C 4.973016 7.936099 8.907126 4.400258 6.065389 26 C 5.254805 2.375982 3.627867 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647255 3.572706 28 C 7.602491 4.082157 1.346369 4.033694 4.571840 29 C 7.848440 3.620342 2.355929 4.946533 5.045930 30 C 6.926564 2.346919 3.614125 4.796943 4.628601 31 C 5.593918 1.355657 4.073110 3.684525 3.622364 32 H 7.993133 6.874639 6.524487 4.708022 3.122810 33 H 6.729303 3.345988 4.853466 4.245949 2.133529 34 H 4.077172 4.769230 5.746971 0.978843 3.236512 35 H 2.858949 2.265106 6.244396 3.361204 4.105494 36 H 2.451056 7.214421 10.600125 6.001665 6.793054 37 H 4.426902 8.677668 11.295151 6.499883 7.202853 38 H 6.776670 10.749589 12.580447 7.893376 8.701776 39 H 7.115666 9.692841 9.658204 5.725026 7.416820 40 H 4.911203 7.321491 7.915029 3.567314 5.592905 41 H 6.561675 4.514852 2.593004 2.248523 3.694357 42 H 8.887260 4.508549 2.599744 5.991393 6.008612 43 H 7.368478 2.559788 4.514127 5.766984 5.365398 44 H 4.108792 2.313046 6.128051 3.364909 2.072402 45 H 3.472711 3.844657 6.735638 2.717751 2.046474 46 H 4.221844 4.646620 5.538230 2.604046 5.144140 47 H 3.518541 4.379330 6.626876 3.933249 5.938435 48 H 4.646057 3.475218 4.927550 3.337849 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428489 6.389506 0.000000 9 N 9.081468 11.159220 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847127 0.000000 11 C 2.203400 1.322040 5.621464 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704420 6.833287 3.156346 10.327318 6.707202 16 C 4.710350 6.397642 1.304286 8.879957 5.967910 17 C 5.995935 8.001185 2.305011 7.760186 7.316403 18 C 5.206643 7.320437 1.376170 6.856126 6.510831 19 C 8.151979 10.289240 6.471224 1.163349 9.004544 20 C 5.574085 7.803850 2.454857 5.389471 6.796510 21 C 6.461076 8.718081 3.724410 4.831536 7.647001 22 C 7.173933 9.428378 4.867730 3.509040 8.249339 23 C 7.105569 9.309147 5.075067 2.592284 8.079745 24 C 6.307081 8.456164 4.238822 3.509310 7.275574 25 C 5.490957 7.664795 2.858260 4.832212 6.593718 26 C 3.957331 4.230382 4.394374 11.253222 4.541366 27 C 4.286113 4.257661 5.157088 11.402459 4.592504 28 C 5.350264 4.781236 6.512011 12.711427 5.402551 29 C 6.050910 5.254169 7.185997 13.809727 6.094666 30 C 5.823051 5.227668 6.663083 13.695347 6.055421 31 C 4.846154 4.735514 5.331358 12.482890 5.329167 32 H 2.100622 2.150663 6.334483 9.547291 1.081666 33 H 3.230931 2.150410 6.103756 12.181674 3.146732 34 H 3.242907 4.991469 1.871942 8.084207 4.357451 35 H 5.084452 6.085215 3.317764 10.924895 6.118984 36 H 6.859852 8.892864 3.349004 7.722094 8.169674 37 H 6.823213 9.041321 4.066002 5.637483 8.038977 38 H 7.994284 10.234705 5.828124 3.490079 9.040864 39 H 6.579693 8.605886 4.881070 3.490957 7.420443 40 H 5.109484 7.161662 2.511445 5.648274 6.179725 41 H 4.072341 4.328924 4.902361 10.586840 4.387606 42 H 6.988067 5.959717 8.262315 14.807606 6.902115 43 H 6.628161 5.917602 7.425747 14.614083 6.839516 44 H 3.262654 3.967572 4.052662 10.891571 4.125047 45 H 2.527285 4.201077 2.745477 9.134494 3.762565 46 H 5.591101 6.853011 2.959151 9.580236 6.575724 47 H 6.617684 7.836870 3.472865 10.541555 7.684961 48 H 6.028996 6.810041 4.157533 11.270978 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544924 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481029 17 C 7.162692 4.732633 4.781313 3.914690 4.691845 18 C 6.619400 4.331686 4.226575 3.661960 4.345279 19 C 10.280566 8.883285 8.850662 8.888981 9.228021 20 C 7.320892 5.299319 5.225562 4.916104 5.463687 21 C 8.295178 6.323292 6.462117 6.129654 6.763748 22 C 9.166424 7.399307 7.522809 7.323884 7.871965 23 C 9.169141 7.597751 7.555084 7.514611 7.902889 24 C 8.297710 6.772563 6.532891 6.569572 6.831101 25 C 7.331453 5.582433 5.284255 5.209782 5.523501 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691571 3.804257 4.784195 4.697690 29 C 4.494183 5.048799 4.347016 5.135728 5.138182 30 C 4.200650 4.366724 3.844402 4.425719 4.666267 31 C 3.552003 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526455 4.801394 5.821317 34 H 4.364503 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685933 5.840135 4.953269 5.697660 37 H 8.534697 6.468542 6.753671 6.299220 7.052491 38 H 9.997858 8.253974 8.482728 8.257849 8.857757 39 H 8.554392 7.242195 6.880390 7.045087 7.164571 40 H 6.797957 5.117166 4.578735 4.582197 4.736005 41 H 3.863582 3.802573 2.722949 3.875163 3.838181 42 H 5.318192 6.093945 5.431337 6.189488 6.109518 43 H 4.864076 5.049453 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988323 4.210885 2.772384 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717153 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868780 7.214311 6.515926 10.419084 7.308474 28 C 6.129099 8.515565 7.875227 11.751142 8.693059 29 C 6.577131 8.977057 8.523976 12.809305 9.494952 30 C 5.864786 8.201891 7.933825 12.641658 9.044855 31 C 4.514006 6.830161 6.574581 11.406433 7.713092 32 H 6.758563 7.926617 7.031004 8.800454 7.105331 33 H 5.676883 7.564092 7.156316 11.192950 8.008629 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236281 9.646876 6.839744 42 H 7.644924 10.048576 9.603941 13.824430 10.567569 43 H 6.510082 8.765704 8.639048 13.542102 9.826073 44 H 3.359335 5.080120 4.953219 9.799769 6.063432 45 H 2.559073 3.872510 3.486173 8.044686 4.415596 46 H 2.756284 4.797770 4.168815 8.517948 5.050224 47 H 2.702937 4.532672 4.420991 9.432995 5.596840 48 H 3.435155 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999666 8.949209 7.849422 6.649559 27 C 8.626991 9.520597 9.268618 8.057419 6.989161 28 C 10.013288 10.904901 10.627496 9.395510 8.354348 29 C 10.780208 11.772956 11.622260 10.444058 9.319504 30 C 10.267463 11.363572 11.376868 10.291342 9.073667 31 C 8.911895 10.034653 10.110765 9.076600 7.823986 32 H 7.864970 8.296961 8.020496 7.270362 6.782663 33 H 9.012681 9.970499 10.030218 9.139644 8.090989 34 H 5.029861 5.920571 5.767983 4.661203 3.470827 35 H 6.797953 8.064098 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174311 8.951588 8.567895 7.305635 6.341101 42 H 11.858775 12.839063 12.658863 11.460850 10.359851 43 H 11.003305 12.152293 12.248398 11.207923 9.956679 44 H 7.009007 8.164334 8.484998 7.726770 6.498034 45 H 5.334354 6.431892 6.740049 6.042477 4.861824 46 H 6.414724 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110091 5.798271 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412409 6.187816 6.973155 7.047650 33 H 3.029301 3.508524 3.875987 3.858785 3.417017 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009114 5.062308 4.101969 36 H 7.271818 8.289979 9.586968 10.019022 9.199555 37 H 8.272373 9.073414 10.446796 11.099636 10.461932 38 H 9.975285 10.539640 11.924933 12.764267 12.310587 39 H 8.075293 8.096892 9.379057 10.520087 10.510200 40 H 5.840319 6.067430 7.410462 8.422174 8.265163 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465111 5.683955 6.108612 5.413790 46 H 3.330037 3.685497 4.786095 5.491255 5.257747 47 H 4.009214 4.748960 5.679622 6.002481 5.433569 48 H 2.665094 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985348 4.936070 0.000000 35 H 2.822182 7.099968 4.713912 3.478380 0.000000 36 H 7.829336 8.731693 8.488295 5.171524 5.219349 37 H 9.082477 8.325363 9.186828 5.558745 6.815432 38 H 10.966878 9.045852 10.806724 6.942833 8.936764 39 H 9.374316 7.323475 9.420890 4.961545 8.060675 40 H 7.073789 6.435396 7.515599 2.703070 5.604243 41 H 3.371247 5.057725 4.093720 3.176214 4.531418 42 H 3.392061 7.730285 4.620840 6.934218 6.071496 43 H 2.137771 7.852109 3.940479 6.552809 4.572808 44 H 2.797307 5.163312 2.684346 3.641833 2.564982 45 H 4.096396 4.613530 3.793067 2.552805 3.055601 46 H 4.260119 7.310131 6.158545 2.615641 3.063795 47 H 4.433353 8.529830 6.745891 3.862468 2.517341 48 H 3.079645 7.765029 5.621508 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732043 9.991645 7.243291 5.377503 42 H 11.087155 12.184159 13.834856 11.494648 9.442896 43 H 9.714905 11.114571 13.068603 11.478556 9.188258 44 H 5.966034 7.011610 8.965300 8.253386 6.074670 45 H 4.771273 5.428288 7.243950 6.627361 4.575172 46 H 5.814006 6.860874 8.424755 6.308692 3.967779 47 H 5.432695 7.011854 8.900489 7.515383 5.117031 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539675 7.164239 6.067644 1.773169 0.000000 46 H 3.523844 6.455171 6.092779 4.758809 4.400523 47 H 4.916981 6.925731 6.014432 4.911441 4.844897 48 H 3.563076 5.188437 4.586212 4.420226 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676933850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132871027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3619 723. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000212 -0.000003038 -0.000001857 2 9 -0.000000407 -0.000001647 -0.000000881 3 9 0.000002176 0.000002625 0.000001257 4 8 0.000000623 0.000000709 0.000000377 5 7 -0.000002195 0.000000863 0.000000899 6 7 -0.000002039 0.000001246 0.000001170 7 7 -0.000002824 0.000002179 0.000001890 8 7 0.000000381 -0.000000925 -0.000000658 9 7 0.000000093 0.000001977 0.000001200 10 6 -0.000002796 0.000002376 0.000002064 11 6 -0.000002293 0.000001031 0.000001123 12 6 -0.000001488 -0.000000445 -0.000000015 13 6 0.000000253 -0.000000122 -0.000000182 14 6 0.000000749 -0.000001307 -0.000000946 15 6 0.000002321 -0.000001051 -0.000001087 16 6 0.000000379 -0.000001617 -0.000001093 17 6 -0.000000426 -0.000002520 -0.000001610 18 6 0.000000038 -0.000001365 -0.000000863 19 6 0.000000184 0.000001372 0.000000928 20 6 0.000000034 -0.000000681 -0.000000373 21 6 -0.000000728 -0.000001005 -0.000000629 22 6 -0.000000581 -0.000000435 -0.000000136 23 6 -0.000000005 0.000000722 0.000000468 24 6 0.000000788 0.000001097 0.000000525 25 6 0.000000763 0.000000372 0.000000101 26 6 0.000000374 0.000000243 0.000000025 27 6 0.000001281 0.000001262 0.000000496 28 6 0.000001359 0.000001595 0.000000844 29 6 0.000001137 0.000000882 0.000000307 30 6 0.000000526 -0.000000232 -0.000000243 31 6 0.000000049 -0.000000530 -0.000000308 32 1 -0.000003012 0.000003064 0.000002464 33 1 -0.000002312 0.000000709 0.000000848 34 1 0.000000610 0.000000365 0.000000297 35 1 0.000000329 -0.000001947 -0.000001361 36 1 -0.000000654 -0.000003162 -0.000001868 37 1 -0.000001300 -0.000001875 -0.000000977 38 1 -0.000001232 -0.000000680 -0.000000209 39 1 0.000001372 0.000001920 0.000000989 40 1 0.000001315 0.000000718 0.000000199 41 1 0.000001440 0.000001855 0.000000903 42 1 0.000001360 0.000001145 0.000000498 43 1 0.000000146 -0.000000816 -0.000000539 44 1 -0.000001892 -0.000001007 -0.000000391 45 1 -0.000001716 -0.000000584 -0.000000065 46 1 0.000002714 -0.000000436 -0.000000766 47 1 0.000002720 -0.000001942 -0.000001725 48 1 0.000002601 -0.000000958 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001346 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 0.000000041 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= -4.87D-11 DEPred=-9.63D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.30895811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.908647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014385 10.796717 2.824221 3 9 0 2.463636 9.476474 0.054192 4 8 0 1.049207 8.394197 4.507268 5 7 0 1.083066 11.159943 5.095571 6 7 0 2.108609 10.875454 5.924741 7 7 0 2.701055 12.489806 4.454096 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815001 4.264352 11.912643 10 6 0 3.051117 11.699782 5.501917 11 6 0 1.454270 12.114828 4.224516 12 6 0 -0.144478 10.404087 5.144576 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376609 7.099725 3.447346 16 6 0 -1.519675 7.874209 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035729 7.764611 19 6 0 3.016109 4.736562 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089853 6.417351 10.052413 22 6 0 0.857277 5.852920 10.892012 23 6 0 2.034550 5.316109 10.349397 24 6 0 2.251882 5.351122 8.964620 25 6 0 1.295174 5.914860 8.134209 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203589 9.323563 2.033321 28 6 0 1.350484 9.800574 0.738709 29 6 0 0.394066 10.599762 0.128401 30 6 0 -0.749451 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024328 11.735886 5.972617 33 1 0 0.793109 12.501569 3.462196 34 1 0 0.850103 7.942040 5.352280 35 1 0 -2.242516 8.956701 4.125367 36 1 0 -2.739550 7.104384 8.979591 37 1 0 -0.985684 6.851906 10.484634 38 1 0 0.697494 5.832488 11.965096 39 1 0 3.163863 4.934751 8.549109 40 1 0 1.454596 5.937115 7.061525 41 1 0 1.972570 8.706202 2.480960 42 1 0 0.543261 10.955758 -0.885249 43 1 0 -1.529948 11.547877 0.425556 44 1 0 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6.302271 9.520394 4.940308 5.874669 18 C 2.541743 6.310378 8.754563 4.026056 5.293267 19 C 8.184123 11.505260 12.134598 7.885956 9.077231 20 C 3.979970 7.583784 9.424360 4.683585 5.987958 21 C 4.700469 8.667724 10.763037 5.996167 6.959756 22 C 6.075080 9.888217 11.539882 6.874583 7.862201 23 C 6.759610 10.151809 11.112336 6.676527 7.915707 24 C 6.290314 9.249867 9.821359 5.529441 7.076586 25 C 4.973015 7.936100 8.907136 4.400263 6.065411 26 C 5.254804 2.375982 3.627868 2.357662 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346370 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796944 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993141 6.874626 6.524450 4.708023 3.122810 33 H 6.729288 3.345976 4.853488 4.245971 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236521 35 H 2.858949 2.265101 6.244397 3.361204 4.105492 36 H 2.451056 7.214414 10.600127 6.001664 6.793052 37 H 4.426903 8.677655 11.295144 6.499873 7.202840 38 H 6.776671 10.749580 12.580442 7.893368 8.701771 39 H 7.115665 9.692845 9.658218 5.725035 7.416850 40 H 4.911201 7.321496 7.915045 3.567327 5.592937 41 H 6.561678 4.514852 2.593004 2.248526 3.694354 42 H 8.887259 4.508549 2.599745 5.991394 6.008601 43 H 7.368473 2.559788 4.514127 5.766984 5.365386 44 H 4.108779 2.313043 6.128050 3.364909 2.072402 45 H 3.472708 3.844657 6.735635 2.717751 2.046475 46 H 4.221848 4.646618 5.538238 2.604044 5.144142 47 H 3.518548 4.379326 6.626882 3.933248 5.938435 48 H 4.646061 3.475217 4.927556 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428501 6.389519 0.000000 9 N 9.081488 11.159252 7.616897 0.000000 10 C 1.321597 1.358164 5.708847 9.847160 0.000000 11 C 2.203400 1.322040 5.621474 11.238787 2.086609 12 C 2.430482 3.595003 3.343614 9.958943 3.466749 13 C 3.268458 4.342348 2.936243 9.932592 4.233656 14 C 4.599274 5.839085 2.466981 10.019225 5.691015 15 C 5.704415 6.833290 3.156344 10.327313 6.707200 16 C 4.710357 6.397647 1.304286 8.879957 5.967917 17 C 5.995945 8.001188 2.305011 7.760186 7.316413 18 C 5.206655 7.320448 1.376170 6.856125 6.510846 19 C 8.151999 10.289270 6.471223 1.163349 9.004575 20 C 5.574101 7.803868 2.454857 5.389471 6.796531 21 C 6.461083 8.718086 3.724409 4.831536 7.647012 22 C 7.173943 9.428389 4.867729 3.509041 8.249355 23 C 7.105588 9.309174 5.075066 2.592284 8.079774 24 C 6.307110 8.456204 4.238823 3.509309 7.275615 25 C 5.490985 7.664832 2.858261 4.832212 6.593756 26 C 3.957315 4.230377 4.394375 11.253222 4.541354 27 C 4.286091 4.257657 5.157091 11.402460 4.592486 28 C 5.350238 4.781225 6.512013 12.711428 5.402527 29 C 6.050886 5.254151 7.185998 13.809728 6.094640 30 C 5.823032 5.227649 6.663083 13.695347 6.055398 31 C 4.846139 4.735501 5.331357 12.482889 5.329151 32 H 2.100622 2.150663 6.334500 9.547332 1.081666 33 H 3.230931 2.150410 6.103763 12.181693 3.146732 34 H 3.242910 4.991486 1.871944 8.084205 4.357462 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859862 8.892865 3.349003 7.722092 8.169683 37 H 6.823211 9.041313 4.065999 5.637483 8.038976 38 H 7.994288 10.234709 5.828122 3.490079 9.040872 39 H 6.579728 8.605939 4.881071 3.490956 7.420494 40 H 5.109521 7.161710 2.511447 5.648274 6.179772 41 H 4.072320 4.328927 4.902365 10.586842 4.387592 42 H 6.988041 5.959696 8.262317 14.807607 6.902086 43 H 6.628143 5.917580 7.425746 14.614082 6.839494 44 H 3.262657 3.967569 4.052658 10.891571 4.125047 45 H 2.527291 4.201078 2.745480 9.134494 3.762569 46 H 5.591096 6.853019 2.959148 9.580230 6.575725 47 H 6.617682 7.836872 3.472864 10.541551 7.684961 48 H 6.028987 6.810040 4.157531 11.270973 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162688 4.732628 4.781311 3.914690 4.691847 18 C 6.619405 4.331684 4.226574 3.661960 4.345279 19 C 10.280585 8.883287 8.850661 8.888980 9.228017 20 C 7.320902 5.299319 5.225561 4.916103 5.463685 21 C 8.295176 6.323283 6.462111 6.129652 6.763748 22 C 9.166427 7.399300 7.522804 7.323882 7.871964 23 C 9.169159 7.597752 7.555083 7.514610 7.902886 24 C 8.297740 6.772571 6.532895 6.569572 6.831095 25 C 7.331481 5.582442 5.284260 5.209782 5.523496 26 C 3.187095 2.502823 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529379 3.631772 3.688136 28 C 4.185379 4.691568 3.804257 4.784197 4.697695 29 C 4.494176 5.048796 4.347016 5.135729 5.138185 30 C 4.200639 4.366720 3.844401 4.425718 4.666268 31 C 3.551995 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526465 4.801396 5.821324 34 H 4.364519 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745082 2.170146 1.093045 2.158209 36 H 8.081052 5.685927 5.840133 4.953269 5.697663 37 H 8.534682 6.468526 6.753661 6.299217 7.052493 38 H 9.997854 8.253964 8.482721 8.257846 8.857757 39 H 8.554433 7.242209 6.880398 7.045087 7.164564 40 H 6.797996 5.117183 4.578745 4.582198 4.735997 41 H 3.863593 3.802572 2.722950 3.875166 3.838185 42 H 5.318184 6.093941 5.431337 6.189489 6.109523 43 H 4.864061 5.049449 4.694523 5.099556 5.379664 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988332 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715612 10.202076 6.705110 27 C 4.868782 7.214312 6.515927 10.419085 7.308476 28 C 6.129100 8.515566 7.875228 11.751144 8.693060 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864785 8.201888 7.933823 12.641658 9.044854 31 C 4.514003 6.830157 6.574578 11.406432 7.713090 32 H 6.758572 7.926631 7.031024 8.800494 7.105358 33 H 5.676882 7.564082 7.156317 11.192967 8.008635 34 H 2.412663 4.131635 3.108426 7.020854 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611641 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593319 2.152995 41 H 4.889207 7.110276 6.236285 9.646878 6.839747 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510079 8.765699 8.639045 13.542101 9.826070 44 H 3.359328 5.080109 4.953212 9.799768 6.063427 45 H 2.559074 3.872507 3.486171 8.044687 4.415595 46 H 2.756284 4.797772 4.168815 8.517943 5.050222 47 H 2.702939 4.532677 4.420992 9.432991 5.596840 48 H 3.435156 5.726845 5.396893 10.189279 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967990 8.999661 8.949208 7.849427 6.649564 27 C 8.626987 9.520594 9.268620 8.057426 6.989169 28 C 10.013284 10.904898 10.627498 9.395518 8.354355 29 C 10.780203 11.772952 11.622261 10.444064 9.319510 30 C 10.267456 11.363567 11.376868 10.291346 9.073671 31 C 8.911888 10.034648 10.110764 9.076603 7.823990 32 H 7.864988 8.296984 8.020533 7.270410 6.782706 33 H 9.012674 9.970497 10.030232 9.139671 8.091014 34 H 5.029855 5.920566 5.767981 4.661206 3.470832 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567898 7.305643 6.341110 42 H 11.858770 12.839059 12.658865 11.460857 10.359857 43 H 11.003298 12.152287 12.248396 11.207927 9.956683 44 H 7.008995 8.164325 8.484997 7.726775 6.498039 45 H 5.334344 6.431884 6.740049 6.042485 4.861833 46 H 6.414723 7.393657 7.255676 6.089227 4.861903 47 H 6.811123 7.960443 8.092356 7.110084 5.798264 48 H 7.818085 8.910453 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507428 5.412386 6.187784 6.973123 7.047624 33 H 3.029314 3.508546 3.876006 3.858794 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272363 9.073406 10.446788 11.099626 10.461921 38 H 9.975278 10.539635 11.924927 12.764260 12.310579 39 H 8.075301 8.096903 9.379069 10.520098 10.510208 40 H 5.840329 6.067443 7.410476 8.422185 8.265172 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330038 3.685502 4.786102 5.491260 5.257750 47 H 4.009214 4.748964 5.679626 6.002485 5.433569 48 H 2.665094 3.207623 3.966952 4.283555 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985357 4.936088 0.000000 35 H 2.822179 7.099967 4.713905 3.478382 0.000000 36 H 7.829332 8.731708 8.488282 5.171523 5.219350 37 H 9.082466 8.325369 9.186807 5.558737 6.815429 38 H 10.966870 9.045868 10.806715 6.942826 8.936763 39 H 9.374323 7.323534 9.420929 4.961551 8.060677 40 H 7.073797 6.435447 7.515636 2.703082 5.604244 41 H 3.371247 5.057703 4.093747 3.176217 4.531420 42 H 3.392062 7.730249 4.620847 6.934221 6.071494 43 H 2.137771 7.852083 3.940470 6.552810 4.572805 44 H 2.797305 5.163314 2.684336 3.641834 2.564976 45 H 4.096395 4.613535 3.793063 2.552806 3.055605 46 H 4.260119 7.310130 6.158558 2.615639 3.063795 47 H 4.433352 8.529830 6.745894 3.862468 2.517341 48 H 3.079645 7.765020 5.621515 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757347 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732037 9.991641 7.243304 5.377519 42 H 11.087154 12.184150 13.834849 11.494659 9.442908 43 H 9.714900 11.114559 13.068594 11.478563 9.188266 44 H 5.966023 7.011591 8.965287 8.253398 6.074682 45 H 4.771268 5.428271 7.243939 6.627373 4.575188 46 H 5.814009 6.860876 8.424755 6.308683 3.967768 47 H 5.432701 7.011861 8.900493 7.515372 5.117018 48 H 6.732083 8.111646 9.907445 8.018069 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523850 6.455178 6.092781 4.758805 4.400523 47 H 4.916986 6.925734 6.014431 4.911436 4.844900 48 H 3.563079 5.188442 4.586214 4.420222 4.745649 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677989801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133926707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000008 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000238 -0.000002994 -0.000001915 2 9 -0.000000567 -0.000001550 -0.000000964 3 9 0.000002072 0.000002635 0.000001319 4 8 0.000000604 0.000000794 0.000000344 5 7 -0.000001896 0.000000518 0.000000756 6 7 -0.000002439 0.000001632 0.000001382 7 7 -0.000002771 0.000002188 0.000001840 8 7 0.000000445 -0.000000851 -0.000000606 9 7 0.000000116 0.000001981 0.000001226 10 6 -0.000002674 0.000002180 0.000001926 11 6 -0.000002484 0.000001193 0.000001222 12 6 -0.000001355 -0.000000275 0.000000068 13 6 0.000000068 -0.000000186 -0.000000088 14 6 0.000000750 -0.000001298 -0.000000970 15 6 0.000002284 -0.000001206 -0.000001181 16 6 0.000000393 -0.000001640 -0.000001093 17 6 -0.000000321 -0.000002572 -0.000001501 18 6 0.000000040 -0.000001409 -0.000000968 19 6 0.000000211 0.000001318 0.000000968 20 6 0.000000017 -0.000000682 -0.000000465 21 6 -0.000000690 -0.000001088 -0.000000534 22 6 -0.000000817 -0.000000317 -0.000000085 23 6 0.000000081 0.000000709 0.000000364 24 6 0.000000810 0.000001102 0.000000458 25 6 0.000000746 0.000000444 0.000000127 26 6 0.000000594 0.000000138 0.000000021 27 6 0.000001081 0.000001261 0.000000672 28 6 0.000001562 0.000001564 0.000000681 29 6 0.000001095 0.000000861 0.000000373 30 6 0.000000395 -0.000000203 -0.000000194 31 6 0.000000246 -0.000000550 -0.000000402 32 1 -0.000002991 0.000003054 0.000002494 33 1 -0.000002287 0.000000689 0.000000841 34 1 0.000000512 0.000000514 0.000000112 35 1 0.000000373 -0.000002014 -0.000001303 36 1 -0.000000730 -0.000003139 -0.000001881 37 1 -0.000001292 -0.000001904 -0.000000964 38 1 -0.000001229 -0.000000701 -0.000000198 39 1 0.000001399 0.000001931 0.000000983 40 1 0.000001341 0.000000702 0.000000232 41 1 0.000001468 0.000001836 0.000000920 42 1 0.000001373 0.000001146 0.000000470 43 1 0.000000163 -0.000000810 -0.000000552 44 1 -0.000001786 -0.000001038 -0.000000266 45 1 -0.000001703 -0.000000650 -0.000000122 46 1 0.000002703 -0.000000427 -0.000000761 47 1 0.000002730 -0.000001923 -0.000001718 48 1 0.000002593 -0.000000962 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000037 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= 4.55D-13 DEPred=-5.91D-12 R=-7.70D-02 Trust test=-7.70D-02 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.11158994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 -0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 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2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13811 D30 0.94436 -0.00000 0.00000 -0.00001 -0.00001 0.94435 D31 3.06666 -0.00000 0.00000 -0.00001 -0.00001 3.06665 D32 -1.10344 0.00000 0.00000 -0.00001 -0.00001 -1.10344 D33 3.06524 -0.00000 0.00000 -0.00001 -0.00001 3.06523 D34 -1.09565 -0.00000 0.00000 -0.00001 -0.00001 -1.09565 D35 1.01744 0.00000 0.00000 -0.00001 -0.00001 1.01744 D36 -1.11974 -0.00000 0.00000 -0.00001 -0.00001 -1.11974 D37 1.00256 -0.00000 0.00000 -0.00001 -0.00001 1.00256 D38 3.11565 0.00000 0.00000 -0.00000 -0.00000 3.11565 D39 -1.04043 0.00000 0.00000 -0.00000 -0.00000 -1.04043 D40 1.07892 -0.00000 0.00000 -0.00000 -0.00000 1.07892 D41 -3.13809 0.00000 0.00000 -0.00000 -0.00000 -3.13809 D42 3.12864 0.00000 0.00000 -0.00000 -0.00000 3.12864 D43 -1.03520 -0.00000 0.00000 -0.00000 -0.00000 -1.03520 D44 1.03097 0.00000 0.00000 -0.00000 -0.00000 1.03097 D45 1.03263 -0.00000 0.00000 -0.00000 -0.00000 1.03262 D46 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D47 -1.06504 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14000 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D87 -3.11527 -0.00000 0.00000 -0.00000 -0.00000 -3.11527 D88 0.01632 -0.00000 0.00000 -0.00000 -0.00000 0.01632 D89 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13834 D90 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D91 0.00670 -0.00000 0.00000 -0.00000 -0.00000 0.00670 D92 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D93 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D94 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D95 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13275 0.00000 0.00000 0.00000 0.00000 -3.13275 D99 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D100 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D101 -3.10351 -0.00000 0.00000 -0.00000 -0.00000 -3.10351 D102 0.03240 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.867795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014387 10.796724 2.824219 3 9 0 2.463627 9.476462 0.054186 4 8 0 1.049204 8.394201 4.507265 5 7 0 1.083070 11.159939 5.095575 6 7 0 2.108601 10.875453 5.924761 7 7 0 2.701075 12.489785 4.454106 8 7 0 -0.529424 7.361505 6.476581 9 7 0 3.815007 4.264363 11.912643 10 6 0 3.051120 11.699770 5.501938 11 6 0 1.454290 12.114814 4.224516 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376614 7.099729 3.447346 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201420 7.296695 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016115 4.736571 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417337 10.052411 22 6 0 0.857272 5.852909 10.892010 23 6 0 2.034554 5.316116 10.349396 24 6 0 2.251894 5.351145 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062798 9.644541 2.768812 27 6 0 1.203583 9.323560 2.033318 28 6 0 1.350477 9.800567 0.738704 29 6 0 0.394060 10.599757 0.128396 30 6 0 -0.749455 10.926331 0.851612 31 6 0 -0.894099 10.448238 2.145014 32 1 0 4.024326 11.735872 5.972650 33 1 0 0.793140 12.501551 3.462184 34 1 0 0.850100 7.942045 5.352278 35 1 0 -2.242519 8.956706 4.125369 36 1 0 -2.739552 7.104376 8.979588 37 1 0 -0.985698 6.851877 10.484631 38 1 0 0.697482 5.832464 11.965093 39 1 0 3.163882 4.934789 8.549111 40 1 0 1.454613 5.937147 7.061527 41 1 0 1.972562 8.706197 2.480957 42 1 0 0.543254 10.955750 -0.885255 43 1 0 -1.529951 11.547878 0.425552 44 1 0 -0.974892 11.057115 4.874055 45 1 0 -0.276503 10.078922 6.177711 46 1 0 -0.498338 6.482906 3.651042 47 1 0 -2.273699 6.494707 3.601349 48 1 0 -1.346468 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414212 3.858137 5.491414 2.827820 0.000000 6 N 5.917871 5.159320 6.045400 3.047660 1.349146 7 N 7.604112 5.268640 5.338145 4.416482 2.190414 8 N 2.553794 5.229301 7.394494 2.727037 4.351485 9 N 9.344855 12.619549 13.023640 8.918792 10.073970 10 C 7.198373 5.800434 5.913226 3.990467 2.080810 11 C 6.559029 3.966095 5.036994 3.753266 1.344743 12 C 4.052477 3.005790 5.794374 2.422952 1.442423 13 C 4.016681 2.878507 4.879943 1.405037 2.474874 14 C 2.853981 2.985708 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648880 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520392 4.940309 5.874670 18 C 2.541743 6.310383 8.754560 4.026057 5.293262 19 C 8.184123 11.505263 12.134596 7.885957 9.077219 20 C 3.979970 7.583788 9.424357 4.683586 5.987950 21 C 4.700469 8.667733 10.763040 5.996173 6.959760 22 C 6.075079 9.888224 11.539884 6.874588 7.862202 23 C 6.759611 10.151812 11.112333 6.676528 7.915695 24 C 6.290315 9.249865 9.821350 5.529436 7.076563 25 C 4.973016 7.936098 8.907126 4.400257 6.065388 26 C 5.254806 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647255 3.572706 28 C 7.602491 4.082157 1.346369 4.033694 4.571840 29 C 7.848440 3.620342 2.355929 4.946533 5.045930 30 C 6.926564 2.346919 3.614125 4.796943 4.628601 31 C 5.593918 1.355657 4.073110 3.684525 3.622365 32 H 7.993134 6.874639 6.524487 4.708022 3.122810 33 H 6.729303 3.345989 4.853466 4.245950 2.133529 34 H 4.077172 4.769230 5.746972 0.978843 3.236513 35 H 2.858949 2.265106 6.244396 3.361204 4.105494 36 H 2.451056 7.214421 10.600125 6.001665 6.793055 37 H 4.426902 8.677668 11.295152 6.499883 7.202855 38 H 6.776670 10.749590 12.580448 7.893377 8.701778 39 H 7.115666 9.692840 9.658204 5.725025 7.416818 40 H 4.911203 7.321490 7.915029 3.567312 5.592903 41 H 6.561676 4.514852 2.593004 2.248523 3.694357 42 H 8.887260 4.508549 2.599744 5.991393 6.008612 43 H 7.368478 2.559788 4.514127 5.766984 5.365398 44 H 4.108793 2.313046 6.128051 3.364909 2.072402 45 H 3.472711 3.844657 6.735638 2.717751 2.046474 46 H 4.221844 4.646619 5.538230 2.604045 5.144140 47 H 3.518541 4.379329 6.626876 3.933249 5.938435 48 H 4.646057 3.475218 4.927550 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428489 6.389506 0.000000 9 N 9.081468 11.159220 7.616898 0.000000 10 C 1.321597 1.358164 5.708832 9.847128 0.000000 11 C 2.203400 1.322040 5.621464 11.238766 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268464 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327318 6.707202 16 C 4.710350 6.397642 1.304286 8.879958 5.967910 17 C 5.995936 8.001186 2.305011 7.760187 7.316404 18 C 5.206643 7.320438 1.376170 6.856126 6.510831 19 C 8.151980 10.289241 6.471224 1.163349 9.004545 20 C 5.574085 7.803851 2.454857 5.389472 6.796510 21 C 6.461078 8.718083 3.724410 4.831536 7.647003 22 C 7.173935 9.428380 4.867730 3.509041 8.249341 23 C 7.105569 9.309148 5.075067 2.592284 8.079746 24 C 6.307080 8.456163 4.238822 3.509310 7.275573 25 C 5.490955 7.664794 2.858260 4.832212 6.593717 26 C 3.957330 4.230382 4.394374 11.253223 4.541366 27 C 4.286112 4.257661 5.157088 11.402460 4.592504 28 C 5.350264 4.781236 6.512011 12.711427 5.402551 29 C 6.050910 5.254169 7.185997 13.809728 6.094666 30 C 5.823051 5.227668 6.663083 13.695348 6.055421 31 C 4.846153 4.735514 5.331358 12.482891 5.329167 32 H 2.100622 2.150663 6.334482 9.547292 1.081666 33 H 3.230931 2.150410 6.103756 12.181675 3.146732 34 H 3.242907 4.991469 1.871942 8.084207 4.357451 35 H 5.084452 6.085215 3.317764 10.924895 6.118983 36 H 6.859853 8.892865 3.349004 7.722094 8.169674 37 H 6.823215 9.041324 4.066002 5.637483 8.038979 38 H 7.994286 10.234708 5.828124 3.490079 9.040866 39 H 6.579691 8.605884 4.881070 3.490957 7.420441 40 H 5.109481 7.161660 2.511445 5.648274 6.179722 41 H 4.072341 4.328924 4.902361 10.586841 4.387606 42 H 6.988067 5.959717 8.262315 14.807607 6.902115 43 H 6.628161 5.917602 7.425747 14.614083 6.839516 44 H 3.262654 3.967572 4.052662 10.891572 4.125047 45 H 2.527285 4.201077 2.745478 9.134495 3.762565 46 H 5.591100 6.853011 2.959151 9.580236 6.575724 47 H 6.617684 7.836870 3.472865 10.541555 7.684961 48 H 6.028996 6.810041 4.157533 11.270979 6.880174 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324575 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505734 1.501883 2.481029 17 C 7.162692 4.732634 4.781313 3.914690 4.691844 18 C 6.619400 4.331687 4.226575 3.661960 4.345279 19 C 10.280566 8.883286 8.850662 8.888981 9.228021 20 C 7.320892 5.299320 5.225562 4.916104 5.463687 21 C 8.295179 6.323293 6.462117 6.129655 6.763748 22 C 9.166426 7.399308 7.522809 7.323884 7.871965 23 C 9.169142 7.597752 7.555084 7.514611 7.902889 24 C 8.297709 6.772562 6.532891 6.569572 6.831101 25 C 7.331452 5.582432 5.284255 5.209782 5.523502 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557428 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691571 3.804257 4.784195 4.697690 29 C 4.494183 5.048799 4.347016 5.135728 5.138181 30 C 4.200651 4.366723 3.844402 4.425719 4.666266 31 C 3.552004 3.092127 2.557077 3.118734 3.625107 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526455 4.801395 5.821317 34 H 4.364503 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685934 5.840136 4.953269 5.697659 37 H 8.534699 6.468544 6.753672 6.299220 7.052491 38 H 9.997860 8.253976 8.482729 8.257849 8.857756 39 H 8.554390 7.242194 6.880390 7.045087 7.164572 40 H 6.797955 5.117164 4.578734 4.582197 4.736005 41 H 3.863582 3.802573 2.722949 3.875163 3.838181 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864076 5.049452 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988323 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815847 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424116 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202077 6.705110 27 C 4.868780 7.214311 6.515926 10.419085 7.308474 28 C 6.129099 8.515566 7.875227 11.751143 8.693059 29 C 6.577130 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406433 7.713092 32 H 6.758563 7.926617 7.031004 8.800455 7.105332 33 H 5.676884 7.564093 7.156317 11.192950 8.008629 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409763 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236282 9.646877 6.839744 42 H 7.644924 10.048576 9.603941 13.824431 10.567569 43 H 6.510081 8.765703 8.639048 13.542102 9.826073 44 H 3.359335 5.080120 4.953219 9.799769 6.063432 45 H 2.559073 3.872511 3.486173 8.044687 4.415596 46 H 2.756284 4.797770 4.168815 8.517949 5.050224 47 H 2.702937 4.532672 4.420990 9.432995 5.596840 48 H 3.435155 5.726843 5.396893 10.189284 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649559 27 C 8.626991 9.520597 9.268619 8.057419 6.989161 28 C 10.013289 10.904902 10.627496 9.395510 8.354348 29 C 10.780208 11.772957 11.622260 10.444057 9.319503 30 C 10.267463 11.363572 11.376869 10.291341 9.073666 31 C 8.911896 10.034654 10.110765 9.076599 7.823986 32 H 7.864972 8.296963 8.020497 7.270361 6.782661 33 H 9.012682 9.970500 10.030218 9.139643 8.090989 34 H 5.029861 5.920571 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174312 8.951589 8.567896 7.305634 6.341101 42 H 11.858775 12.839064 12.658864 11.460850 10.359850 43 H 11.003305 12.152294 12.248398 11.207923 9.956679 44 H 7.009008 8.164335 8.484999 7.726770 6.498033 45 H 5.334355 6.431893 6.740050 6.042477 4.861824 46 H 6.414723 7.393659 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507444 5.412409 6.187816 6.973155 7.047650 33 H 3.029301 3.508525 3.875988 3.858786 3.417017 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009114 5.062308 4.101969 36 H 7.271818 8.289979 9.586968 10.019023 9.199555 37 H 8.272374 9.073415 10.446797 11.099637 10.461933 38 H 9.975286 10.539642 11.924934 12.764268 12.310588 39 H 8.075292 8.096892 9.379057 10.520087 10.510199 40 H 5.840318 6.067429 7.410462 8.422173 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465111 5.683955 6.108612 5.413790 46 H 3.330036 3.685497 4.786095 5.491254 5.257747 47 H 4.009214 4.748960 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283550 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363937 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985348 4.936071 0.000000 35 H 2.822182 7.099968 4.713912 3.478381 0.000000 36 H 7.829336 8.731694 8.488295 5.171524 5.219349 37 H 9.082478 8.325366 9.186830 5.558746 6.815432 38 H 10.966879 9.045855 10.806726 6.942834 8.936765 39 H 9.374315 7.323473 9.420888 4.961544 8.060675 40 H 7.073788 6.435393 7.515598 2.703069 5.604242 41 H 3.371247 5.057725 4.093721 3.176214 4.531418 42 H 3.392061 7.730285 4.620841 6.934219 6.071495 43 H 2.137771 7.852110 3.940479 6.552809 4.572808 44 H 2.797306 5.163312 2.684345 3.641834 2.564982 45 H 4.096396 4.613530 3.793067 2.552805 3.055600 46 H 4.260118 7.310130 6.158545 2.615641 3.063795 47 H 4.433353 8.529830 6.745891 3.862468 2.517341 48 H 3.079645 7.765029 5.621508 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732044 9.991647 7.243291 5.377502 42 H 11.087155 12.184160 13.834857 11.494648 9.442896 43 H 9.714905 11.114571 13.068604 11.478555 9.188258 44 H 5.966035 7.011612 8.965302 8.253386 6.074668 45 H 4.771273 5.428290 7.243952 6.627360 4.575171 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432694 7.011853 8.900488 7.515383 5.117031 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523844 6.455171 6.092779 4.758809 4.400523 47 H 4.916981 6.925730 6.014431 4.911441 4.844897 48 H 3.563076 5.188437 4.586212 4.420225 4.745647 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676737582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132674757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000009 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3100 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3094 1479. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000201 -0.000003041 -0.000001856 2 9 -0.000000436 -0.000001633 -0.000000886 3 9 0.000002154 0.000002630 0.000001271 4 8 0.000000630 0.000000721 0.000000375 5 7 -0.000002170 0.000000834 0.000000863 6 7 -0.000002064 0.000001261 0.000001229 7 7 -0.000002844 0.000002135 0.000001920 8 7 0.000000419 -0.000000930 -0.000000652 9 7 0.000000105 0.000001973 0.000001209 10 6 -0.000002765 0.000002400 0.000002008 11 6 -0.000002302 0.000001091 0.000001103 12 6 -0.000001487 -0.000000442 -0.000000008 13 6 0.000000235 -0.000000137 -0.000000165 14 6 0.000000749 -0.000001308 -0.000000953 15 6 0.000002316 -0.000001073 -0.000001096 16 6 0.000000348 -0.000001602 -0.000001116 17 6 -0.000000420 -0.000002526 -0.000001607 18 6 0.000000012 -0.000001365 -0.000000848 19 6 0.000000109 0.000001410 0.000000868 20 6 0.000000036 -0.000000684 -0.000000379 21 6 -0.000000707 -0.000001025 -0.000000608 22 6 -0.000000557 -0.000000444 -0.000000147 23 6 0.000000011 0.000000719 0.000000457 24 6 0.000000792 0.000001088 0.000000583 25 6 0.000000770 0.000000373 0.000000120 26 6 0.000000406 0.000000233 0.000000030 27 6 0.000001269 0.000001262 0.000000506 28 6 0.000001383 0.000001594 0.000000819 29 6 0.000001137 0.000000875 0.000000322 30 6 0.000000517 -0.000000229 -0.000000249 31 6 0.000000069 -0.000000524 -0.000000324 32 1 -0.000003015 0.000003055 0.000002471 33 1 -0.000002307 0.000000699 0.000000859 34 1 0.000000594 0.000000388 0.000000276 35 1 0.000000330 -0.000001952 -0.000001352 36 1 -0.000000659 -0.000003157 -0.000001876 37 1 -0.000001300 -0.000001873 -0.000000972 38 1 -0.000001229 -0.000000679 -0.000000219 39 1 0.000001365 0.000001922 0.000000990 40 1 0.000001319 0.000000714 0.000000192 41 1 0.000001442 0.000001853 0.000000906 42 1 0.000001361 0.000001145 0.000000497 43 1 0.000000147 -0.000000816 -0.000000540 44 1 -0.000001880 -0.000001007 -0.000000383 45 1 -0.000001716 -0.000000599 -0.000000062 46 1 0.000002713 -0.000000435 -0.000000765 47 1 0.000002721 -0.000001939 -0.000001723 48 1 0.000002600 -0.000000956 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001346 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 0.000000034 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.27D-12 DEPred=-5.87D-12 R= 3.87D-01 Trust test= 3.87D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.74680396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 -0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58912 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54022 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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0.00000 3.14000 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00670 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 -0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 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3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 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=-4.835261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014385 10.796718 2.824221 3 9 0 2.463635 9.476473 0.054192 4 8 0 1.049206 8.394197 4.507267 5 7 0 1.083066 11.159942 5.095571 6 7 0 2.108608 10.875453 5.924743 7 7 0 2.701058 12.489803 4.454097 8 7 0 -0.529424 7.361500 6.476581 9 7 0 3.815002 4.264354 11.912643 10 6 0 3.051118 11.699780 5.501919 11 6 0 1.454272 12.114826 4.224516 12 6 0 -0.144478 10.404087 5.144576 13 6 0 -0.084108 9.167653 4.204792 14 6 0 -1.387658 8.321989 4.372564 15 6 0 -1.376610 7.099726 3.447346 16 6 0 -1.519675 7.874209 5.800050 17 6 0 -2.201419 7.296699 8.061923 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736563 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089853 6.417349 10.052413 22 6 0 0.857277 5.852920 10.892012 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251883 5.351125 8.964620 25 6 0 1.295175 5.914862 8.134209 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203588 9.323563 2.033321 28 6 0 1.350483 9.800573 0.738708 29 6 0 0.394066 10.599762 0.128400 30 6 0 -0.749452 10.926331 0.851615 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024328 11.735883 5.972621 33 1 0 0.793113 12.501567 3.462195 34 1 0 0.850102 7.942041 5.352280 35 1 0 -2.242516 8.956702 4.125367 36 1 0 -2.739550 7.104382 8.979590 37 1 0 -0.985685 6.851903 10.484634 38 1 0 0.697493 5.832486 11.965096 39 1 0 3.163865 4.934755 8.549110 40 1 0 1.454598 5.937119 7.061525 41 1 0 1.972569 8.706201 2.480960 42 1 0 0.543260 10.955758 -0.885249 43 1 0 -1.529949 11.547878 0.425556 44 1 0 -0.974895 11.057108 4.874056 45 1 0 -0.276499 10.078919 6.177712 46 1 0 -0.498333 6.482902 3.651044 47 1 0 -2.273695 6.494703 3.601347 48 1 0 -1.346461 7.412723 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893129 0.000000 3 F 8.733750 5.428515 0.000000 4 O 4.622001 4.241502 4.796021 0.000000 5 N 5.414209 3.858130 5.491406 2.827825 0.000000 6 N 5.917876 5.159313 6.045375 3.047655 1.349146 7 N 7.604109 5.268627 5.338136 4.416495 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351491 9 N 9.344855 12.619546 13.023642 8.918791 10.073981 10 C 7.198376 5.800423 5.913202 3.990471 2.080810 11 C 6.559022 3.966084 5.036996 3.753280 1.344743 12 C 4.052472 3.005788 5.794371 2.422953 1.442423 13 C 4.016680 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900308 2.441653 3.831605 15 C 3.744804 3.802998 5.648885 2.946807 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302272 9.520394 4.940308 5.874669 18 C 2.541743 6.310378 8.754562 4.026056 5.293266 19 C 8.184123 11.505260 12.134598 7.885956 9.077229 20 C 3.979970 7.583784 9.424360 4.683585 5.987957 21 C 4.700469 8.667725 10.763037 5.996168 6.959757 22 C 6.075080 9.888217 11.539882 6.874583 7.862201 23 C 6.759610 10.151809 11.112335 6.676527 7.915705 24 C 6.290314 9.249866 9.821358 5.529440 7.076583 25 C 4.973015 7.936100 8.907135 4.400262 6.065408 26 C 5.254804 2.375982 3.627868 2.357662 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572701 28 C 7.602491 4.082157 1.346370 4.033695 4.571832 29 C 7.848439 3.620342 2.355929 4.946534 5.045920 30 C 6.926561 2.346919 3.614125 4.796944 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622357 32 H 7.993140 6.874628 6.524454 4.708023 3.122810 33 H 6.729290 3.345977 4.853485 4.245968 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236520 35 H 2.858949 2.265101 6.244397 3.361204 4.105492 36 H 2.451056 7.214415 10.600127 6.001664 6.793053 37 H 4.426903 8.677656 11.295145 6.499874 7.202842 38 H 6.776671 10.749580 12.580443 7.893369 8.701772 39 H 7.115665 9.692844 9.658217 5.725034 7.416846 40 H 4.911201 7.321495 7.915043 3.567325 5.592933 41 H 6.561678 4.514852 2.593004 2.248526 3.694354 42 H 8.887259 4.508549 2.599745 5.991394 6.008602 43 H 7.368474 2.559788 4.514127 5.766984 5.365387 44 H 4.108781 2.313043 6.128049 3.364909 2.072402 45 H 3.472709 3.844657 6.735635 2.717751 2.046475 46 H 4.221847 4.646618 5.538238 2.604044 5.144141 47 H 3.518547 4.379326 6.626882 3.933248 5.938435 48 H 4.646060 3.475217 4.927555 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389518 0.000000 9 N 9.081485 11.159247 7.616897 0.000000 10 C 1.321597 1.358164 5.708845 9.847155 0.000000 11 C 2.203400 1.322040 5.621472 11.238784 2.086609 12 C 2.430482 3.595003 3.343614 9.958942 3.466748 13 C 3.268458 4.342347 2.936243 9.932592 4.233657 14 C 4.599273 5.839085 2.466981 10.019225 5.691014 15 C 5.704415 6.833290 3.156345 10.327314 6.707200 16 C 4.710356 6.397646 1.304286 8.879957 5.967916 17 C 5.995945 8.001188 2.305011 7.760186 7.316412 18 C 5.206654 7.320447 1.376170 6.856125 6.510844 19 C 8.151996 10.289266 6.471223 1.163349 9.004571 20 C 5.574099 7.803866 2.454857 5.389471 6.796529 21 C 6.461082 8.718085 3.724409 4.831536 7.647010 22 C 7.173941 9.428388 4.867729 3.509041 8.249352 23 C 7.105585 9.309171 5.075066 2.592284 8.079770 24 C 6.307106 8.456199 4.238823 3.509310 7.275609 25 C 5.490981 7.664827 2.858261 4.832212 6.593751 26 C 3.957317 4.230378 4.394375 11.253222 4.541355 27 C 4.286093 4.257657 5.157090 11.402460 4.592488 28 C 5.350241 4.781226 6.512013 12.711428 5.402529 29 C 6.050888 5.254152 7.185998 13.809728 6.094642 30 C 5.823034 5.227651 6.663083 13.695347 6.055401 31 C 4.846140 4.735502 5.331357 12.482889 5.329153 32 H 2.100622 2.150663 6.334497 9.547326 1.081666 33 H 3.230931 2.150410 6.103762 12.181690 3.146732 34 H 3.242909 4.991484 1.871943 8.084205 4.357461 35 H 5.084451 6.085210 3.317764 10.924895 6.118981 36 H 6.859862 8.892865 3.349003 7.722093 8.169682 37 H 6.823211 9.041314 4.065999 5.637484 8.038976 38 H 7.994287 10.234708 5.828122 3.490079 9.040871 39 H 6.579723 8.605932 4.881071 3.490956 7.420488 40 H 5.109516 7.161704 2.511447 5.648274 6.179766 41 H 4.072322 4.328927 4.902364 10.586842 4.387593 42 H 6.988044 5.959698 8.262317 14.807607 6.902089 43 H 6.628145 5.917582 7.425746 14.614082 6.839496 44 H 3.262657 3.967569 4.052659 10.891571 4.125048 45 H 2.527290 4.201078 2.745480 9.134494 3.762568 46 H 5.591096 6.853018 2.959148 9.580232 6.575725 47 H 6.617682 7.836872 3.472864 10.541552 7.684961 48 H 6.028988 6.810040 4.157531 11.270974 6.880168 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324580 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811120 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732629 4.781311 3.914690 4.691847 18 C 6.619404 4.331685 4.226574 3.661960 4.345279 19 C 10.280583 8.883287 8.850661 8.888980 9.228018 20 C 7.320900 5.299319 5.225561 4.916104 5.463686 21 C 8.295176 6.323284 6.462111 6.129652 6.763748 22 C 9.166427 7.399301 7.522804 7.323882 7.871964 23 C 9.169156 7.597752 7.555083 7.514610 7.902886 24 C 8.297736 6.772570 6.532895 6.569572 6.831096 25 C 7.331477 5.582440 5.284259 5.209782 5.523497 26 C 3.187095 2.502823 1.520208 2.534756 3.001397 27 C 3.557433 3.558753 2.529379 3.631772 3.688135 28 C 4.185379 4.691568 3.804257 4.784196 4.697694 29 C 4.494176 5.048796 4.347016 5.135729 5.138185 30 C 4.200640 4.366721 3.844401 4.425718 4.666268 31 C 3.551996 3.092125 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526464 4.801396 5.821323 34 H 4.364517 2.663457 1.921355 2.472201 3.049018 35 H 4.863108 2.745082 2.170146 1.093045 2.158209 36 H 8.081053 5.685929 5.840134 4.953269 5.697662 37 H 8.534683 6.468528 6.753662 6.299217 7.052493 38 H 9.997854 8.253965 8.482722 8.257846 8.857757 39 H 8.554428 7.242207 6.880397 7.045087 7.164566 40 H 6.797991 5.117181 4.578744 4.582198 4.735998 41 H 3.863592 3.802572 2.722950 3.875166 3.838185 42 H 5.318184 6.093941 5.431337 6.189489 6.109522 43 H 4.864062 5.049449 4.694523 5.099556 5.379664 44 H 2.727915 1.090509 2.193503 2.811181 4.225843 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988331 4.210884 2.772383 2.166502 1.092398 47 H 6.772877 4.711518 3.507577 2.172282 1.092946 48 H 5.768980 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032164 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868782 7.214312 6.515927 10.419085 7.308476 28 C 6.129100 8.515566 7.875228 11.751144 8.693060 29 C 6.577131 8.977056 8.523976 12.809306 9.494953 30 C 5.864785 8.201888 7.933823 12.641657 9.044854 31 C 4.514004 6.830157 6.574578 11.406432 7.713090 32 H 6.758571 7.926630 7.031021 8.800488 7.105355 33 H 5.676882 7.564084 7.156317 11.192964 8.008634 34 H 2.412663 4.131636 3.108426 7.020853 3.706477 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942259 37 H 4.824477 2.746886 2.727971 4.584406 2.163211 38 H 6.862380 5.077635 4.648244 2.673116 3.409002 39 H 6.175214 5.882381 4.631249 2.673439 3.409762 40 H 3.766953 4.026874 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236285 9.646878 6.839747 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510079 8.765699 8.639046 13.542101 9.826070 44 H 3.359329 5.080111 4.953213 9.799768 6.063428 45 H 2.559074 3.872507 3.486172 8.044687 4.415595 46 H 2.756284 4.797772 4.168815 8.517944 5.050222 47 H 2.702938 4.532676 4.420992 9.432992 5.596840 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967990 8.999662 8.949208 7.849426 6.649563 27 C 8.626987 9.520594 9.268619 8.057425 6.989168 28 C 10.013285 10.904898 10.627497 9.395517 8.354355 29 C 10.780203 11.772953 11.622261 10.444063 9.319509 30 C 10.267457 11.363567 11.376868 10.291345 9.073670 31 C 8.911889 10.034648 10.110764 9.076602 7.823989 32 H 7.864985 8.296981 8.020528 7.270403 6.782700 33 H 9.012675 9.970497 10.030230 9.139667 8.091011 34 H 5.029856 5.920567 5.767981 4.661205 3.470831 35 H 6.797951 8.064097 8.383660 7.524505 6.151330 36 H 2.940044 4.261535 5.278857 5.290420 4.290529 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567898 7.305642 6.341109 42 H 11.858770 12.839059 12.658865 11.460856 10.359857 43 H 11.003298 12.152288 12.248396 11.207926 9.956682 44 H 7.008997 8.164326 8.484997 7.726775 6.498038 45 H 5.334345 6.431885 6.740049 6.042484 4.861832 46 H 6.414723 7.393658 7.255676 6.089228 4.861904 47 H 6.811123 7.960443 8.092357 7.110085 5.798265 48 H 7.818086 8.910453 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507430 5.412388 6.187787 6.973126 7.047627 33 H 3.029313 3.508543 3.876004 3.858793 3.417016 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761855 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289980 9.586968 10.019022 9.199553 37 H 8.272364 9.073407 10.446789 11.099627 10.461922 38 H 9.975278 10.539635 11.924927 12.764261 12.310579 39 H 8.075300 8.096902 9.379067 10.520097 10.510207 40 H 5.840328 6.067442 7.410474 8.422184 8.265171 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739381 3.977530 4.907888 4.960289 4.030876 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330038 3.685502 4.786102 5.491260 5.257749 47 H 4.009214 4.748964 5.679626 6.002484 5.433569 48 H 2.665094 3.207623 3.966952 4.283554 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363920 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428293 4.985356 4.936086 0.000000 35 H 2.822179 7.099967 4.713906 3.478382 0.000000 36 H 7.829333 8.731707 8.488284 5.171524 5.219350 37 H 9.082467 8.325368 9.186809 5.558738 6.815429 38 H 10.966871 9.045866 10.806716 6.942827 8.936763 39 H 9.374322 7.323526 9.420924 4.961550 8.060677 40 H 7.073796 6.435441 7.515632 2.703080 5.604244 41 H 3.371247 5.057705 4.093744 3.176217 4.531420 42 H 3.392062 7.730253 4.620846 6.934220 6.071494 43 H 2.137771 7.852086 3.940471 6.552809 4.572805 44 H 2.797304 5.163313 2.684337 3.641834 2.564977 45 H 4.096395 4.613535 3.793063 2.552806 3.055604 46 H 4.260119 7.310130 6.158557 2.615639 3.063795 47 H 4.433352 8.529830 6.745894 3.862468 2.517341 48 H 3.079645 7.765020 5.621515 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726968 2.462533 0.000000 39 H 6.304198 4.963918 4.307886 0.000000 40 H 4.757348 4.302265 4.962778 2.477748 0.000000 41 H 8.185481 8.732038 9.991641 7.243303 5.377517 42 H 11.087154 12.184151 13.834850 11.494658 9.442907 43 H 9.714900 11.114560 13.068595 11.478562 9.188265 44 H 5.966025 7.011593 8.965288 8.253396 6.074680 45 H 4.771269 5.428273 7.243940 6.627372 4.575187 46 H 5.814008 6.860876 8.424755 6.308685 3.967770 47 H 5.432700 7.011861 8.900493 7.515374 5.117020 48 H 6.732083 8.111646 9.907445 8.018071 5.634626 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956901 4.509778 0.000000 45 H 4.539674 7.164236 6.067642 1.773169 0.000000 46 H 3.523850 6.455177 6.092781 4.758805 4.400523 47 H 4.916986 6.925734 6.014431 4.911436 4.844900 48 H 3.563079 5.188441 4.586214 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678006059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8133942980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000009 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3517 3387. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2949 892. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000224 -0.000002996 -0.000001915 2 9 -0.000000564 -0.000001553 -0.000000959 3 9 0.000002075 0.000002636 0.000001318 4 8 0.000000602 0.000000784 0.000000349 5 7 -0.000001901 0.000000538 0.000000772 6 7 -0.000002435 0.000001606 0.000001372 7 7 -0.000002779 0.000002198 0.000001848 8 7 0.000000445 -0.000000845 -0.000000642 9 7 0.000000167 0.000001949 0.000001270 10 6 -0.000002680 0.000002193 0.000001918 11 6 -0.000002471 0.000001178 0.000001212 12 6 -0.000001364 -0.000000275 0.000000068 13 6 0.000000065 -0.000000185 -0.000000095 14 6 0.000000756 -0.000001297 -0.000000962 15 6 0.000002285 -0.000001203 -0.000001181 16 6 0.000000389 -0.000001639 -0.000001089 17 6 -0.000000340 -0.000002565 -0.000001506 18 6 0.000000026 -0.000001406 -0.000000956 19 6 -0.000000043 0.000001470 0.000000746 20 6 0.000000023 -0.000000679 -0.000000475 21 6 -0.000000677 -0.000001099 -0.000000471 22 6 -0.000000669 -0.000000386 -0.000000135 23 6 0.000000172 0.000000655 0.000000443 24 6 0.000000797 0.000001090 0.000000628 25 6 0.000000802 0.000000415 0.000000125 26 6 0.000000586 0.000000140 0.000000019 27 6 0.000001082 0.000001262 0.000000671 28 6 0.000001558 0.000001565 0.000000680 29 6 0.000001097 0.000000861 0.000000372 30 6 0.000000395 -0.000000203 -0.000000193 31 6 0.000000248 -0.000000554 -0.000000403 32 1 -0.000002989 0.000003054 0.000002496 33 1 -0.000002286 0.000000689 0.000000846 34 1 0.000000517 0.000000511 0.000000116 35 1 0.000000376 -0.000002013 -0.000001305 36 1 -0.000000732 -0.000003141 -0.000001872 37 1 -0.000001308 -0.000001895 -0.000000968 38 1 -0.000001246 -0.000000689 -0.000000230 39 1 0.000001367 0.000001947 0.000000971 40 1 0.000001333 0.000000706 0.000000218 41 1 0.000001468 0.000001837 0.000000919 42 1 0.000001373 0.000001147 0.000000471 43 1 0.000000163 -0.000000811 -0.000000552 44 1 -0.000001787 -0.000001036 -0.000000268 45 1 -0.000001702 -0.000000647 -0.000000122 46 1 0.000002703 -0.000000427 -0.000000761 47 1 0.000002731 -0.000001922 -0.000001718 48 1 0.000002594 -0.000000962 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000034 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 2.00D-11 DEPred=-4.84D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.69841679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 -0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 -0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 -0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 -0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 -0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 -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 0.000012 0.000004 NO Predicted change in Energy=-4.571356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995454 7.984246 6.706260 2 9 0 -2.014386 10.796724 2.824219 3 9 0 2.463627 9.476462 0.054186 4 8 0 1.049204 8.394200 4.507265 5 7 0 1.083070 11.159940 5.095575 6 7 0 2.108602 10.875453 5.924759 7 7 0 2.701074 12.489786 4.454105 8 7 0 -0.529424 7.361505 6.476581 9 7 0 3.815006 4.264363 11.912643 10 6 0 3.051121 11.699770 5.501937 11 6 0 1.454289 12.114814 4.224515 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084111 9.167657 4.204790 14 6 0 -1.387661 8.321993 4.372564 15 6 0 -1.376614 7.099729 3.447346 16 6 0 -1.519676 7.874212 5.800050 17 6 0 -2.201420 7.296695 8.061921 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016114 4.736571 11.211094 20 6 0 0.111776 6.450667 8.664173 21 6 0 -0.089859 6.417336 10.052411 22 6 0 0.857272 5.852908 10.892010 23 6 0 2.034554 5.316116 10.349397 24 6 0 2.251894 5.351145 8.964621 25 6 0 1.295185 5.914881 8.134210 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203583 9.323560 2.033318 28 6 0 1.350477 9.800567 0.738704 29 6 0 0.394060 10.599757 0.128396 30 6 0 -0.749455 10.926331 0.851612 31 6 0 -0.894098 10.448238 2.145014 32 1 0 4.024326 11.735872 5.972647 33 1 0 0.793139 12.501552 3.462184 34 1 0 0.850100 7.942045 5.352279 35 1 0 -2.242519 8.956706 4.125369 36 1 0 -2.739552 7.104376 8.979588 37 1 0 -0.985698 6.851876 10.484631 38 1 0 0.697482 5.832463 11.965093 39 1 0 3.163882 4.934789 8.549111 40 1 0 1.454613 5.937148 7.061527 41 1 0 1.972563 8.706197 2.480957 42 1 0 0.543254 10.955750 -0.885255 43 1 0 -1.529951 11.547878 0.425552 44 1 0 -0.974891 11.057115 4.874055 45 1 0 -0.276503 10.078922 6.177711 46 1 0 -0.498338 6.482905 3.651042 47 1 0 -2.273699 6.494707 3.601349 48 1 0 -1.346468 7.412727 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893135 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414213 3.858137 5.491414 2.827820 0.000000 6 N 5.917872 5.159320 6.045399 3.047660 1.349146 7 N 7.604113 5.268639 5.338144 4.416483 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351485 9 N 9.344855 12.619549 13.023640 8.918792 10.073970 10 C 7.198373 5.800433 5.913225 3.990468 2.080810 11 C 6.559029 3.966094 5.036994 3.753267 1.344743 12 C 4.052477 3.005790 5.794374 2.422952 1.442423 13 C 4.016681 2.878506 4.879943 1.405037 2.474874 14 C 2.853981 2.985708 5.900305 2.441653 3.831605 15 C 3.744801 3.803000 5.648880 2.946808 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250480 17 C 1.714943 6.302278 9.520392 4.940309 5.874670 18 C 2.541743 6.310382 8.754560 4.026057 5.293263 19 C 8.184123 11.505263 12.134596 7.885957 9.077219 20 C 3.979970 7.583788 9.424357 4.683586 5.987951 21 C 4.700469 8.667733 10.763040 5.996174 6.959761 22 C 6.075079 9.888224 11.539885 6.874589 7.862202 23 C 6.759611 10.151812 11.112333 6.676528 7.915696 24 C 6.290315 9.249865 9.821350 5.529436 7.076564 25 C 4.973016 7.936098 8.907126 4.400257 6.065389 26 C 5.254806 2.375982 3.627868 2.357661 2.958244 27 C 6.423555 3.626439 2.351181 2.647255 3.572706 28 C 7.602491 4.082157 1.346369 4.033694 4.571840 29 C 7.848440 3.620342 2.355929 4.946533 5.045929 30 C 6.926564 2.346919 3.614125 4.796943 4.628601 31 C 5.593918 1.355657 4.073110 3.684525 3.622364 32 H 7.993134 6.874638 6.524484 4.708022 3.122810 33 H 6.729303 3.345988 4.853468 4.245951 2.133529 34 H 4.077172 4.769230 5.746972 0.978843 3.236513 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214420 10.600125 6.001665 6.793055 37 H 4.426902 8.677668 11.295152 6.499884 7.202856 38 H 6.776670 10.749590 12.580449 7.893377 8.701779 39 H 7.115666 9.692840 9.658204 5.725025 7.416818 40 H 4.911203 7.321490 7.915029 3.567312 5.592903 41 H 6.561676 4.514852 2.593004 2.248524 3.694357 42 H 8.887260 4.508549 2.599744 5.991393 6.008612 43 H 7.368478 2.559788 4.514127 5.766984 5.365397 44 H 4.108792 2.313046 6.128051 3.364909 2.072402 45 H 3.472712 3.844657 6.735638 2.717751 2.046474 46 H 4.221844 4.646619 5.538230 2.604045 5.144140 47 H 3.518541 4.379329 6.626876 3.933248 5.938435 48 H 4.646057 3.475218 4.927551 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428489 6.389507 0.000000 9 N 9.081469 11.159222 7.616898 0.000000 10 C 1.321597 1.358164 5.708833 9.847130 0.000000 11 C 2.203400 1.322040 5.621465 11.238767 2.086609 12 C 2.430481 3.595003 3.343613 9.958941 3.466748 13 C 3.268463 4.342345 2.936242 9.932593 4.233659 14 C 4.599274 5.839084 2.466981 10.019227 5.691014 15 C 5.704419 6.833287 3.156346 10.327317 6.707201 16 C 4.710351 6.397643 1.304286 8.879957 5.967910 17 C 5.995937 8.001187 2.305011 7.760186 7.316405 18 C 5.206644 7.320439 1.376170 6.856126 6.510832 19 C 8.151981 10.289242 6.471224 1.163349 9.004546 20 C 5.574086 7.803852 2.454857 5.389471 6.796512 21 C 6.461079 8.718084 3.724410 4.831536 7.647005 22 C 7.173936 9.428382 4.867731 3.509040 8.249343 23 C 7.105570 9.309149 5.075067 2.592284 8.079747 24 C 6.307081 8.456164 4.238822 3.509310 7.275574 25 C 5.490956 7.664795 2.858260 4.832212 6.593718 26 C 3.957329 4.230382 4.394374 11.253223 4.541366 27 C 4.286111 4.257661 5.157088 11.402460 4.592503 28 C 5.350262 4.781236 6.512011 12.711427 5.402550 29 C 6.050908 5.254168 7.185997 13.809727 6.094665 30 C 5.823050 5.227667 6.663083 13.695348 6.055420 31 C 4.846153 4.735513 5.331358 12.482890 5.329166 32 H 2.100622 2.150663 6.334483 9.547294 1.081666 33 H 3.230931 2.150410 6.103756 12.181676 3.146732 34 H 3.242907 4.991470 1.871942 8.084207 4.357452 35 H 5.084451 6.085214 3.317764 10.924895 6.118983 36 H 6.859854 8.892865 3.349004 7.722093 8.169675 37 H 6.823217 9.041325 4.066002 5.637483 8.038981 38 H 7.994288 10.234709 5.828124 3.490079 9.040868 39 H 6.579691 8.605885 4.881070 3.490957 7.420442 40 H 5.109481 7.161661 2.511445 5.648274 6.179723 41 H 4.072340 4.328924 4.902361 10.586841 4.387605 42 H 6.988065 5.959716 8.262315 14.807607 6.902114 43 H 6.628160 5.917601 7.425747 14.614083 6.839515 44 H 3.262654 3.967572 4.052662 10.891572 4.125047 45 H 2.527285 4.201077 2.745478 9.134495 3.762565 46 H 5.591100 6.853011 2.959151 9.580236 6.575724 47 H 6.617683 7.836870 3.472865 10.541555 7.684961 48 H 6.028995 6.810041 4.157533 11.270978 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505734 1.501883 2.481029 17 C 7.162693 4.732634 4.781313 3.914690 4.691844 18 C 6.619401 4.331687 4.226575 3.661960 4.345279 19 C 10.280567 8.883286 8.850662 8.888981 9.228021 20 C 7.320893 5.299320 5.225562 4.916104 5.463687 21 C 8.295180 6.323293 6.462117 6.129655 6.763748 22 C 9.166427 7.399308 7.522810 7.323884 7.871965 23 C 9.169143 7.597752 7.555084 7.514611 7.902889 24 C 8.297710 6.772562 6.532891 6.569572 6.831101 25 C 7.331453 5.582432 5.284255 5.209782 5.523502 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557429 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691571 3.804257 4.784195 4.697690 29 C 4.494183 5.048799 4.347016 5.135728 5.138182 30 C 4.200650 4.366723 3.844402 4.425719 4.666266 31 C 3.552003 3.092127 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157549 6.595790 7.552558 33 H 1.080664 2.847615 3.526456 4.801395 5.821317 34 H 4.364504 2.663455 1.921354 2.472200 3.049019 35 H 4.863113 2.745083 2.170145 1.093045 2.158209 36 H 8.081059 5.685934 5.840136 4.953269 5.697659 37 H 8.534700 6.468544 6.753673 6.299220 7.052491 38 H 9.997861 8.253976 8.482729 8.257849 8.857756 39 H 8.554391 7.242194 6.880389 7.045087 7.164572 40 H 6.797955 5.117164 4.578734 4.582197 4.736005 41 H 3.863583 3.802573 2.722949 3.875163 3.838181 42 H 5.318192 6.093944 5.431337 6.189488 6.109518 43 H 4.864075 5.049452 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193504 2.811186 4.225847 45 H 3.309905 1.091116 2.181704 2.753185 4.188165 46 H 5.988324 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760437 2.481918 3.717153 1.402991 26 C 3.850545 6.217400 5.715612 10.202076 6.705110 27 C 4.868780 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515566 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933825 12.641658 9.044855 31 C 4.514005 6.830161 6.574581 11.406433 7.713092 32 H 6.758563 7.926618 7.031006 8.800457 7.105333 33 H 5.676884 7.564093 7.156317 11.192951 8.008630 34 H 2.412662 4.131636 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673439 3.409762 40 H 3.766953 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646877 6.839745 42 H 7.644924 10.048576 9.603941 13.824431 10.567569 43 H 6.510081 8.765703 8.639048 13.542102 9.826073 44 H 3.359335 5.080120 4.953219 9.799769 6.063432 45 H 2.559073 3.872511 3.486173 8.044687 4.415596 46 H 2.756284 4.797770 4.168815 8.517948 5.050224 47 H 2.702937 4.532672 4.420990 9.432995 5.596840 48 H 3.435155 5.726843 5.396893 10.189283 6.502795 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949209 7.849422 6.649559 27 C 8.626992 9.520598 9.268619 8.057419 6.989161 28 C 10.013289 10.904902 10.627496 9.395510 8.354348 29 C 10.780208 11.772957 11.622260 10.444057 9.319503 30 C 10.267463 11.363573 11.376869 10.291341 9.073666 31 C 8.911896 10.034654 10.110765 9.076599 7.823986 32 H 7.864974 8.296965 8.020499 7.270362 6.782662 33 H 9.012683 9.970501 10.030219 9.139644 8.090989 34 H 5.029861 5.920572 5.767983 4.661202 3.470827 35 H 6.797953 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278858 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174312 8.951589 8.567896 7.305635 6.341101 42 H 11.858776 12.839064 12.658864 11.460850 10.359850 43 H 11.003305 12.152294 12.248398 11.207923 9.956679 44 H 7.009009 8.164336 8.484999 7.726769 6.498033 45 H 5.334355 6.431893 6.740050 6.042477 4.861824 46 H 6.414723 7.393658 7.255680 6.089234 4.861910 47 H 6.811119 7.960441 8.092359 7.110092 5.798272 48 H 7.818086 8.910454 8.888922 7.764454 6.488293 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507443 5.412408 6.187814 6.973153 7.047649 33 H 3.029302 3.508526 3.875989 3.858787 3.417017 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009114 5.062308 4.101969 36 H 7.271818 8.289979 9.586968 10.019023 9.199555 37 H 8.272374 9.073415 10.446798 11.099637 10.461933 38 H 9.975286 10.539642 11.924934 12.764268 12.310588 39 H 8.075292 8.096892 9.379056 10.520087 10.510199 40 H 5.840317 6.067429 7.410462 8.422173 8.265162 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907889 4.960291 4.030878 45 H 3.453172 4.465111 5.683955 6.108611 5.413790 46 H 3.330036 3.685497 4.786095 5.491255 5.257747 47 H 4.009214 4.748960 5.679622 6.002481 5.433568 48 H 2.665094 3.207620 3.966948 4.283550 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363936 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985348 4.936072 0.000000 35 H 2.822182 7.099968 4.713912 3.478381 0.000000 36 H 7.829336 8.731695 8.488295 5.171524 5.219350 37 H 9.082478 8.325368 9.186830 5.558746 6.815432 38 H 10.966879 9.045858 10.806727 6.942834 8.936765 39 H 9.374315 7.323474 9.420889 4.961544 8.060675 40 H 7.073788 6.435394 7.515598 2.703068 5.604242 41 H 3.371247 5.057723 4.093722 3.176214 4.531418 42 H 3.392061 7.730283 4.620841 6.934219 6.071495 43 H 2.137771 7.852108 3.940479 6.552809 4.572808 44 H 2.797306 5.163312 2.684345 3.641834 2.564981 45 H 4.096396 4.613531 3.793066 2.552805 3.055601 46 H 4.260118 7.310130 6.158546 2.615641 3.063795 47 H 4.433353 8.529830 6.745891 3.862468 2.517341 48 H 3.079645 7.765028 5.621508 3.717313 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732045 9.991647 7.243291 5.377502 42 H 11.087155 12.184160 13.834857 11.494648 9.442895 43 H 9.714904 11.114572 13.068604 11.478555 9.188257 44 H 5.966035 7.011613 8.965302 8.253385 6.074668 45 H 4.771274 5.428291 7.243953 6.627360 4.575170 46 H 5.814006 6.860874 8.424755 6.308693 3.967779 47 H 5.432694 7.011853 8.900488 7.515383 5.117032 48 H 6.732080 8.111645 9.907445 8.018076 5.634632 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509780 0.000000 45 H 4.539676 7.164238 6.067643 1.773169 0.000000 46 H 3.523844 6.455171 6.092779 4.758809 4.400523 47 H 4.916982 6.925730 6.014431 4.911441 4.844897 48 H 3.563077 5.188437 4.586212 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676839341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132776508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000009 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2391 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2397 2225. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000220 -0.000003031 -0.000001859 2 9 -0.000000466 -0.000001622 -0.000000881 3 9 0.000002149 0.000002632 0.000001276 4 8 0.000000625 0.000000723 0.000000381 5 7 -0.000002139 0.000000748 0.000000926 6 7 -0.000002153 0.000001302 0.000001174 7 7 -0.000002751 0.000002140 0.000001964 8 7 0.000000393 -0.000000917 -0.000000655 9 7 0.000000081 0.000001990 0.000001187 10 6 -0.000002741 0.000002426 0.000001965 11 6 -0.000002360 0.000001077 0.000001128 12 6 -0.000001463 -0.000000414 -0.000000006 13 6 0.000000211 -0.000000129 -0.000000171 14 6 0.000000749 -0.000001301 -0.000000951 15 6 0.000002311 -0.000001082 -0.000001101 16 6 0.000000397 -0.000001630 -0.000001096 17 6 -0.000000410 -0.000002533 -0.000001588 18 6 0.000000031 -0.000001364 -0.000000878 19 6 0.000000282 0.000001304 0.000001024 20 6 0.000000033 -0.000000686 -0.000000384 21 6 -0.000000732 -0.000001012 -0.000000628 22 6 -0.000000684 -0.000000379 -0.000000108 23 6 -0.000000011 0.000000733 0.000000417 24 6 0.000000795 0.000001095 0.000000451 25 6 0.000000736 0.000000396 0.000000097 26 6 0.000000414 0.000000220 0.000000041 27 6 0.000001243 0.000001266 0.000000526 28 6 0.000001397 0.000001596 0.000000800 29 6 0.000001132 0.000000875 0.000000329 30 6 0.000000505 -0.000000228 -0.000000244 31 6 0.000000120 -0.000000540 -0.000000349 32 1 -0.000003017 0.000003051 0.000002468 33 1 -0.000002323 0.000000715 0.000000838 34 1 0.000000594 0.000000396 0.000000263 35 1 0.000000331 -0.000001958 -0.000001349 36 1 -0.000000663 -0.000003153 -0.000001880 37 1 -0.000001283 -0.000001873 -0.000000973 38 1 -0.000001220 -0.000000677 -0.000000191 39 1 0.000001384 0.000001904 0.000000989 40 1 0.000001317 0.000000704 0.000000209 41 1 0.000001448 0.000001850 0.000000907 42 1 0.000001362 0.000001146 0.000000497 43 1 0.000000148 -0.000000815 -0.000000541 44 1 -0.000001870 -0.000001012 -0.000000374 45 1 -0.000001715 -0.000000601 -0.000000077 46 1 0.000002711 -0.000000434 -0.000000765 47 1 0.000002722 -0.000001938 -0.000001724 48 1 0.000002599 -0.000000958 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000037 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.73D-11 DEPred=-4.57D-12 R=-5.97D+00 Trust test=-5.97D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.48082290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 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D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000015 0.000004 NO Predicted change in Energy=-7.547030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706261 2 9 0 -2.014385 10.796716 2.824221 3 9 0 2.463638 9.476477 0.054194 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083065 11.159942 5.095572 6 7 0 2.108608 10.875451 5.924741 7 7 0 2.701055 12.489805 4.454099 8 7 0 -0.529424 7.361499 6.476580 9 7 0 3.815002 4.264354 11.912643 10 6 0 3.051117 11.699779 5.501918 11 6 0 1.454269 12.114828 4.224519 12 6 0 -0.144479 10.404086 5.144576 13 6 0 -0.084108 9.167652 4.204791 14 6 0 -1.387658 8.321988 4.372563 15 6 0 -1.376609 7.099725 3.447345 16 6 0 -1.519675 7.874208 5.800049 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888164 7.035728 7.764611 19 6 0 3.016110 4.736564 11.211095 20 6 0 0.111775 6.450665 8.664174 21 6 0 -0.089850 6.417356 10.052413 22 6 0 0.857280 5.852926 10.892012 23 6 0 2.034551 5.316110 10.349397 24 6 0 2.251880 5.351118 8.964619 25 6 0 1.295172 5.914856 8.134208 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323564 2.033322 28 6 0 1.350485 9.800576 0.738710 29 6 0 0.394067 10.599764 0.128402 30 6 0 -0.749451 10.926332 0.851616 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024327 11.735883 5.972618 33 1 0 0.793108 12.501570 3.462199 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242516 8.956700 4.125366 36 1 0 -2.739549 7.104383 8.979591 37 1 0 -0.985680 6.851915 10.484634 38 1 0 0.697498 5.832498 11.965097 39 1 0 3.163860 4.934744 8.549108 40 1 0 1.454592 5.937108 7.061523 41 1 0 1.972571 8.706203 2.480961 42 1 0 0.543262 10.955760 -0.885248 43 1 0 -1.529948 11.547878 0.425557 44 1 0 -0.974896 11.057106 4.874056 45 1 0 -0.276500 10.078918 6.177712 46 1 0 -0.498333 6.482901 3.651044 47 1 0 -2.273694 6.494701 3.601346 48 1 0 -1.346460 7.412721 2.400443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414208 3.858130 5.491405 2.827826 0.000000 6 N 5.917875 5.159312 6.045371 3.047654 1.349146 7 N 7.604108 5.268627 5.338134 4.416497 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351491 9 N 9.344855 12.619546 13.023641 8.918790 10.073980 10 C 7.198375 5.800423 5.913198 3.990471 2.080810 11 C 6.559020 3.966083 5.036996 3.753282 1.344743 12 C 4.052470 3.005788 5.794370 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900309 2.441653 3.831605 15 C 3.744805 3.802997 5.648887 2.946807 5.025138 16 C 1.735294 4.200161 7.172789 2.922469 4.250482 17 C 1.714943 6.302271 9.520394 4.940307 5.874667 18 C 2.541743 6.310377 8.754562 4.026056 5.293265 19 C 8.184123 11.505259 12.134597 7.885955 9.077228 20 C 3.979970 7.583783 9.424360 4.683584 5.987956 21 C 4.700469 8.667722 10.763035 5.996165 6.959751 22 C 6.075080 9.888214 11.539880 6.874581 7.862196 23 C 6.759610 10.151808 11.112335 6.676526 7.915704 24 C 6.290314 9.249867 9.821360 5.529442 7.076587 25 C 4.973015 7.936101 8.907137 4.400264 6.065412 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602491 4.082157 1.346370 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993140 6.874627 6.524448 4.708022 3.122810 33 H 6.729288 3.345978 4.853489 4.245972 2.133529 34 H 4.077172 4.769230 5.746974 0.978844 3.236521 35 H 2.858949 2.265101 6.244397 3.361204 4.105492 36 H 2.451057 7.214414 10.600127 6.001663 6.793051 37 H 4.426903 8.677651 11.295141 6.499870 7.202832 38 H 6.776671 10.749577 12.580439 7.893366 8.701764 39 H 7.115665 9.692847 9.658221 5.725037 7.416853 40 H 4.911200 7.321498 7.915048 3.567330 5.592942 41 H 6.561678 4.514852 2.593004 2.248526 3.694353 42 H 8.887259 4.508549 2.599745 5.991394 6.008600 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108780 2.313043 6.128048 3.364909 2.072401 45 H 3.472707 3.844657 6.735635 2.717751 2.046475 46 H 4.221848 4.646617 5.538240 2.604044 5.144142 47 H 3.518549 4.379326 6.626884 3.933248 5.938435 48 H 4.646061 3.475217 4.927557 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428499 6.389519 0.000000 9 N 9.081484 11.159247 7.616897 0.000000 10 C 1.321597 1.358164 5.708846 9.847155 0.000000 11 C 2.203400 1.322040 5.621473 11.238784 2.086609 12 C 2.430482 3.595003 3.343613 9.958941 3.466749 13 C 3.268457 4.342348 2.936242 9.932591 4.233656 14 C 4.599273 5.839086 2.466980 10.019225 5.691014 15 C 5.704414 6.833290 3.156344 10.327314 6.707200 16 C 4.710356 6.397647 1.304286 8.879957 5.967916 17 C 5.995944 8.001186 2.305011 7.760186 7.316411 18 C 5.206653 7.320446 1.376170 6.856125 6.510844 19 C 8.151996 10.289267 6.471223 1.163349 9.004571 20 C 5.574098 7.803865 2.454857 5.389471 6.796528 21 C 6.461077 8.718080 3.724408 4.831536 7.647005 22 C 7.173937 9.428383 4.867729 3.509041 8.249347 23 C 7.105585 9.309171 5.075066 2.592284 8.079770 24 C 6.307110 8.456205 4.238823 3.509310 7.275615 25 C 5.490986 7.664833 2.858261 4.832212 6.593757 26 C 3.957314 4.230378 4.394375 11.253221 4.541353 27 C 4.286089 4.257657 5.157091 11.402459 4.592485 28 C 5.350237 4.781224 6.512013 12.711427 5.402525 29 C 6.050885 5.254151 7.185998 13.809727 6.094639 30 C 5.823031 5.227650 6.663082 13.695346 6.055398 31 C 4.846139 4.735501 5.331357 12.482888 5.329151 32 H 2.100622 2.150663 6.334498 9.547327 1.081666 33 H 3.230931 2.150410 6.103763 12.181690 3.146732 34 H 3.242908 4.991485 1.871943 8.084204 4.357461 35 H 5.084451 6.085210 3.317764 10.924894 6.118981 36 H 6.859861 8.892863 3.349003 7.722092 8.169681 37 H 6.823202 9.041303 4.065998 5.637484 8.038966 38 H 7.994280 10.234699 5.828122 3.490079 9.040862 39 H 6.579731 8.605942 4.881072 3.490956 7.420497 40 H 5.109525 7.161716 2.511448 5.648274 6.179777 41 H 4.072317 4.328927 4.902365 10.586841 4.387590 42 H 6.988040 5.959696 8.262317 14.807606 6.902086 43 H 6.628143 5.917581 7.425746 14.614081 6.839494 44 H 3.262657 3.967569 4.052658 10.891570 4.125048 45 H 2.527291 4.201078 2.745480 9.134493 3.762569 46 H 5.591095 6.853019 2.959148 9.580231 6.575724 47 H 6.617681 7.836873 3.472864 10.541552 7.684961 48 H 6.028986 6.810040 4.157531 11.270974 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811121 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953150 2.505733 1.501883 2.481030 17 C 7.162687 4.732627 4.781310 3.914690 4.691848 18 C 6.619403 4.331683 4.226573 3.661959 4.345280 19 C 10.280583 8.883286 8.850660 8.888980 9.228018 20 C 7.320900 5.299318 5.225560 4.916103 5.463686 21 C 8.295170 6.323279 6.462108 6.129652 6.763749 22 C 9.166422 7.399297 7.522802 7.323881 7.871965 23 C 9.169156 7.597751 7.555082 7.514610 7.902886 24 C 8.297741 6.772572 6.532896 6.569572 6.831095 25 C 7.331483 5.582443 5.284261 5.209783 5.523496 26 C 3.187096 2.502822 1.520208 2.534756 3.001398 27 C 3.557434 3.558753 2.529379 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784197 4.697696 29 C 4.494176 5.048795 4.347016 5.135729 5.138186 30 C 4.200640 4.366720 3.844401 4.425719 4.666268 31 C 3.551996 3.092124 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595790 7.552554 33 H 1.080664 2.847614 3.526466 4.801397 5.821325 34 H 4.364519 2.663457 1.921355 2.472201 3.049018 35 H 4.863109 2.745082 2.170146 1.093045 2.158209 36 H 8.081051 5.685927 5.840133 4.953269 5.697663 37 H 8.534673 6.468520 6.753658 6.299215 7.052494 38 H 9.997846 8.253959 8.482718 8.257845 8.857758 39 H 8.554436 7.242212 6.880400 7.045088 7.164564 40 H 6.798002 5.117187 4.578748 4.582199 4.735996 41 H 3.863593 3.802572 2.722950 3.875167 3.838186 42 H 5.318184 6.093941 5.431337 6.189490 6.109524 43 H 4.864062 5.049449 4.694523 5.099556 5.379664 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815845 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942876 3.760027 2.451199 2.424731 25 C 4.148581 3.760435 2.481917 3.717154 1.402991 26 C 3.850544 6.217398 5.715611 10.202075 6.705109 27 C 4.868783 7.214312 6.515927 10.419085 7.308475 28 C 6.129101 8.515566 7.875228 11.751143 8.693060 29 C 6.577131 8.977056 8.523975 12.809306 9.494952 30 C 5.864785 8.201888 7.933822 12.641657 9.044853 31 C 4.514003 6.830157 6.574578 11.406431 7.713089 32 H 6.758571 7.926629 7.031021 8.800489 7.105355 33 H 5.676883 7.564081 7.156316 11.192964 8.008634 34 H 2.412664 4.131635 3.108426 7.020853 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824476 2.746887 2.727971 4.584406 2.163211 38 H 6.862379 5.077635 4.648244 2.673117 3.409002 39 H 6.175215 5.882381 4.631249 2.673439 3.409762 40 H 3.766954 4.026873 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236284 9.646878 6.839747 42 H 7.644925 10.048575 9.603941 13.824431 10.567569 43 H 6.510079 8.765699 8.639045 13.542100 9.826070 44 H 3.359329 5.080109 4.953212 9.799767 6.063427 45 H 2.559074 3.872505 3.486170 8.044686 4.415594 46 H 2.756284 4.797773 4.168815 8.517944 5.050222 47 H 2.702939 4.532678 4.420993 9.432993 5.596841 48 H 3.435156 5.726846 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967987 8.999659 8.949208 7.849427 6.649565 27 C 8.626985 9.520592 9.268619 8.057426 6.989170 28 C 10.013282 10.904896 10.627497 9.395518 8.354357 29 C 10.780200 11.772950 11.622260 10.444064 9.319511 30 C 10.267454 11.363564 11.376867 10.291346 9.073672 31 C 8.911886 10.034645 10.110763 9.076603 7.823990 32 H 7.864980 8.296976 8.020529 7.270409 6.782707 33 H 9.012669 9.970492 10.030230 9.139672 8.091016 34 H 5.029853 5.920564 5.767981 4.661206 3.470833 35 H 6.797950 8.064097 8.383660 7.524505 6.151331 36 H 2.940044 4.261535 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174307 8.951584 8.567897 7.305644 6.341111 42 H 11.858768 12.839057 12.658864 11.460858 10.359858 43 H 11.003295 12.152285 12.248395 11.207927 9.956683 44 H 7.008992 8.164322 8.484996 7.726777 6.498041 45 H 5.334340 6.431881 6.740048 6.042486 4.861835 46 H 6.414724 7.393658 7.255676 6.089227 4.861903 47 H 6.811125 7.960445 8.092357 7.110084 5.798264 48 H 7.818086 8.910453 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507427 5.412384 6.187782 6.973122 7.047624 33 H 3.029316 3.508547 3.876007 3.858796 3.417018 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761856 4.048071 5.009114 5.062307 4.101967 36 H 7.271816 8.289980 9.586968 10.019021 9.199552 37 H 8.272359 9.073402 10.446784 11.099623 10.461917 38 H 9.975275 10.539632 11.924924 12.764257 12.310575 39 H 8.075303 8.096905 9.379071 10.520100 10.510210 40 H 5.840332 6.067446 7.410479 8.422188 8.265175 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030875 45 H 3.453172 4.465109 5.683952 6.108609 5.413788 46 H 3.330039 3.685503 4.786103 5.491261 5.257750 47 H 4.009214 4.748965 5.679627 6.002485 5.433570 48 H 2.665094 3.207624 3.966953 4.283556 3.885967 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985356 4.936089 0.000000 35 H 2.822179 7.099966 4.713906 3.478382 0.000000 36 H 7.829332 8.731706 8.488281 5.171523 5.219350 37 H 9.082462 8.325358 9.186799 5.558734 6.815427 38 H 10.966867 9.045858 10.806708 6.942824 8.936761 39 H 9.374325 7.323537 9.420932 4.961553 8.060678 40 H 7.073799 6.435452 7.515641 2.703086 5.604245 41 H 3.371247 5.057701 4.093748 3.176217 4.531420 42 H 3.392062 7.730248 4.620849 6.934221 6.071495 43 H 2.137771 7.852084 3.940472 6.552810 4.572805 44 H 2.797304 5.163314 2.684335 3.641834 2.564976 45 H 4.096395 4.613536 3.793062 2.552807 3.055604 46 H 4.260119 7.310129 6.158560 2.615639 3.063795 47 H 4.433352 8.529829 6.745896 3.862468 2.517341 48 H 3.079645 7.765019 5.621517 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726969 2.462533 0.000000 39 H 6.304196 4.963918 4.307886 0.000000 40 H 4.757346 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732034 9.991638 7.243306 5.377522 42 H 11.087154 12.184146 13.834846 11.494661 9.442911 43 H 9.714900 11.114555 13.068591 11.478565 9.188268 44 H 5.966023 7.011586 8.965283 8.253401 6.074686 45 H 4.771267 5.428265 7.243934 6.627377 4.575193 46 H 5.814009 6.860877 8.424756 6.308683 3.967767 47 H 5.432702 7.011864 8.900496 7.515372 5.117016 48 H 6.732084 8.111646 9.907445 8.018069 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509777 0.000000 45 H 4.539674 7.164235 6.067641 1.773169 0.000000 46 H 3.523852 6.455179 6.092782 4.758805 4.400523 47 H 4.916987 6.925735 6.014431 4.911436 4.844900 48 H 3.563080 5.188443 4.586214 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8678870207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8134807084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3587 3421. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 79. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000209 -0.000003000 -0.000001890 2 9 -0.000000597 -0.000001538 -0.000000953 3 9 0.000002057 0.000002639 0.000001336 4 8 0.000000621 0.000000780 0.000000350 5 7 -0.000001916 0.000000554 0.000000743 6 7 -0.000002400 0.000001565 0.000001484 7 7 -0.000002852 0.000002146 0.000001917 8 7 0.000000509 -0.000000869 -0.000000634 9 7 0.000000162 0.000001952 0.000001269 10 6 -0.000002662 0.000002248 0.000001807 11 6 -0.000002400 0.000001248 0.000001138 12 6 -0.000001385 -0.000000274 0.000000074 13 6 0.000000036 -0.000000227 -0.000000068 14 6 0.000000779 -0.000001290 -0.000000985 15 6 0.000002275 -0.000001218 -0.000001195 16 6 0.000000337 -0.000001609 -0.000001120 17 6 -0.000000311 -0.000002568 -0.000001515 18 6 -0.000000030 -0.000001411 -0.000000882 19 6 -0.000000003 0.000001445 0.000000781 20 6 0.000000021 -0.000000672 -0.000000496 21 6 -0.000000662 -0.000001108 -0.000000475 22 6 -0.000000732 -0.000000354 -0.000000123 23 6 0.000000165 0.000000662 0.000000411 24 6 0.000000810 0.000001085 0.000000602 25 6 0.000000778 0.000000431 0.000000138 26 6 0.000000615 0.000000122 0.000000025 27 6 0.000001098 0.000001256 0.000000657 28 6 0.000001556 0.000001580 0.000000649 29 6 0.000001110 0.000000845 0.000000394 30 6 0.000000396 -0.000000200 -0.000000203 31 6 0.000000245 -0.000000536 -0.000000450 32 1 -0.000003010 0.000003037 0.000002501 33 1 -0.000002281 0.000000680 0.000000866 34 1 0.000000494 0.000000531 0.000000093 35 1 0.000000379 -0.000002012 -0.000001300 36 1 -0.000000734 -0.000003133 -0.000001896 37 1 -0.000001298 -0.000001901 -0.000000964 38 1 -0.000001236 -0.000000691 -0.000000226 39 1 0.000001374 0.000001939 0.000000974 40 1 0.000001342 0.000000696 0.000000215 41 1 0.000001469 0.000001835 0.000000925 42 1 0.000001372 0.000001145 0.000000476 43 1 0.000000164 -0.000000812 -0.000000549 44 1 -0.000001785 -0.000001034 -0.000000253 45 1 -0.000001701 -0.000000662 -0.000000106 46 1 0.000002712 -0.000000427 -0.000000756 47 1 0.000002734 -0.000001914 -0.000001713 48 1 0.000002594 -0.000000958 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000037 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= -2.82D-11 DEPred=-7.55D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.77944530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 -0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 -0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 -0.00000 0.00000 -0.00000 -0.00000 2.10189 A72 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 -0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 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-0.01005 D11 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D12 -3.05384 0.00000 0.00000 -0.00000 -0.00000 -3.05384 D13 0.09595 -0.00000 0.00000 -0.00000 -0.00000 0.09595 D14 -1.55459 -0.00000 0.00000 -0.00001 -0.00001 -1.55461 D15 2.58914 -0.00000 0.00000 -0.00001 -0.00001 2.58913 D16 0.54024 -0.00000 0.00000 -0.00001 -0.00001 0.54023 D17 1.47954 -0.00000 0.00000 -0.00001 -0.00001 1.47953 D18 -0.65991 -0.00000 0.00000 -0.00001 -0.00001 -0.65992 D19 -2.70881 -0.00000 0.00000 -0.00001 -0.00001 -2.70882 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D23 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D26 -0.00881 0.00000 0.00000 0.00000 0.00000 -0.00880 D27 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 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0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 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 0.000011 0.000004 NO Predicted change in Energy=-4.227725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984248 6.706261 2 9 0 -2.014387 10.796722 2.824218 3 9 0 2.463630 9.476466 0.054189 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083068 11.159941 5.095574 6 7 0 2.108603 10.875454 5.924755 7 7 0 2.701068 12.489792 4.454103 8 7 0 -0.529424 7.361503 6.476581 9 7 0 3.815005 4.264359 11.912643 10 6 0 3.051119 11.699774 5.501932 11 6 0 1.454283 12.114819 4.224516 12 6 0 -0.144478 10.404089 5.144576 13 6 0 -0.084111 9.167656 4.204791 14 6 0 -1.387660 8.321991 4.372564 15 6 0 -1.376612 7.099728 3.447346 16 6 0 -1.519676 7.874211 5.800050 17 6 0 -2.201420 7.296698 8.061922 18 6 0 -0.888164 7.035729 7.764610 19 6 0 3.016113 4.736568 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089856 6.417342 10.052412 22 6 0 0.857274 5.852914 10.892010 23 6 0 2.034553 5.316114 10.349396 24 6 0 2.251889 5.351136 8.964620 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203585 9.323562 2.033319 28 6 0 1.350480 9.800569 0.738706 29 6 0 0.394063 10.599758 0.128397 30 6 0 -0.749454 10.926331 0.851612 31 6 0 -0.894098 10.448237 2.145015 32 1 0 4.024326 11.735877 5.972640 33 1 0 0.793129 12.501557 3.462188 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739551 7.104380 8.979589 37 1 0 -0.985692 6.851889 10.484632 38 1 0 0.697487 5.832474 11.965094 39 1 0 3.163875 4.934774 8.549110 40 1 0 1.454606 5.937135 7.061525 41 1 0 1.972565 8.706199 2.480959 42 1 0 0.543257 10.955752 -0.885253 43 1 0 -1.529950 11.547877 0.425552 44 1 0 -0.974893 11.057113 4.874056 45 1 0 -0.276502 10.078921 6.177711 46 1 0 -0.498336 6.482904 3.651043 47 1 0 -2.273697 6.494705 3.601348 48 1 0 -1.346465 7.412725 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414210 3.858136 5.491411 2.827822 0.000000 6 N 5.917872 5.159318 6.045391 3.047658 1.349146 7 N 7.604110 5.268636 5.338142 4.416487 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351487 9 N 9.344855 12.619549 13.023640 8.918792 10.073974 10 C 7.198373 5.800431 5.913217 3.990469 2.080810 11 C 6.559026 3.966091 5.036995 3.753271 1.344743 12 C 4.052474 3.005790 5.794373 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441653 3.831605 15 C 3.744803 3.803000 5.648882 2.946807 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302276 9.520392 4.940308 5.874668 18 C 2.541743 6.310382 8.754560 4.026057 5.293263 19 C 8.184123 11.505263 12.134595 7.885957 9.077222 20 C 3.979970 7.583788 9.424358 4.683586 5.987953 21 C 4.700469 8.667731 10.763038 5.996171 6.959758 22 C 6.075080 9.888222 11.539883 6.874586 7.862200 23 C 6.759611 10.151812 11.112333 6.676527 7.915699 24 C 6.290315 9.249867 9.821352 5.529439 7.076572 25 C 4.973016 7.936100 8.907129 4.400260 6.065396 26 C 5.254805 2.375982 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602491 4.082157 1.346369 4.033694 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993135 6.874635 6.524474 4.708022 3.122810 33 H 6.729298 3.345985 4.853474 4.245957 2.133530 34 H 4.077171 4.769230 5.746972 0.978843 3.236515 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214419 10.600125 6.001665 6.793053 37 H 4.426902 8.677664 11.295148 6.499879 7.202848 38 H 6.776670 10.749587 12.580445 7.893373 8.701775 39 H 7.115666 9.692843 9.658209 5.725029 7.416830 40 H 4.911202 7.321493 7.915034 3.567318 5.592916 41 H 6.561676 4.514852 2.593004 2.248524 3.694355 42 H 8.887260 4.508549 2.599744 5.991393 6.008609 43 H 7.368477 2.559788 4.514127 5.766984 5.365395 44 H 4.108787 2.313046 6.128051 3.364909 2.072402 45 H 3.472710 3.844658 6.735637 2.717751 2.046474 46 H 4.221846 4.646619 5.538232 2.604045 5.144140 47 H 3.518544 4.379329 6.626878 3.933248 5.938435 48 H 4.646059 3.475218 4.927552 3.337847 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428492 6.389510 0.000000 9 N 9.081475 11.159230 7.616898 0.000000 10 C 1.321597 1.358164 5.708837 9.847138 0.000000 11 C 2.203400 1.322040 5.621467 11.238773 2.086609 12 C 2.430481 3.595003 3.343613 9.958942 3.466748 13 C 3.268462 4.342346 2.936243 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691014 15 C 5.704418 6.833288 3.156346 10.327316 6.707201 16 C 4.710352 6.397644 1.304286 8.879957 5.967912 17 C 5.995938 8.001186 2.305011 7.760186 7.316406 18 C 5.206646 7.320441 1.376170 6.856126 6.510835 19 C 8.151986 10.289250 6.471224 1.163349 9.004554 20 C 5.574090 7.803856 2.454857 5.389471 6.796517 21 C 6.461078 8.718082 3.724410 4.831536 7.647004 22 C 7.173936 9.428382 4.867730 3.509041 8.249344 23 C 7.105575 9.309156 5.075066 2.592284 8.079755 24 C 6.307091 8.456177 4.238822 3.509310 7.275588 25 C 5.490966 7.664807 2.858261 4.832212 6.593731 26 C 3.957326 4.230381 4.394375 11.253223 4.541362 27 C 4.286105 4.257660 5.157089 11.402459 4.592498 28 C 5.350255 4.781233 6.512011 12.711427 5.402543 29 C 6.050902 5.254163 7.185997 13.809727 6.094658 30 C 5.823045 5.227662 6.663083 13.695348 6.055414 31 C 4.846149 4.735510 5.331358 12.482890 5.329162 32 H 2.100622 2.150663 6.334488 9.547305 1.081666 33 H 3.230931 2.150410 6.103758 12.181681 3.146732 34 H 3.242908 4.991475 1.871943 8.084207 4.357455 35 H 5.084452 6.085214 3.317764 10.924895 6.118983 36 H 6.859855 8.892864 3.349004 7.722093 8.169676 37 H 6.823211 9.041318 4.066001 5.637483 8.038976 38 H 7.994285 10.234706 5.828123 3.490079 9.040866 39 H 6.579705 8.605904 4.881070 3.490957 7.420460 40 H 5.109496 7.161678 2.511446 5.648274 6.179741 41 H 4.072334 4.328925 4.902362 10.586841 4.387601 42 H 6.988058 5.959711 8.262316 14.807606 6.902106 43 H 6.628156 5.917596 7.425747 14.614083 6.839509 44 H 3.262655 3.967571 4.052661 10.891572 4.125047 45 H 2.527287 4.201077 2.745478 9.134495 3.762566 46 H 5.591099 6.853014 2.959149 9.580234 6.575724 47 H 6.617683 7.836871 3.472865 10.541554 7.684961 48 H 6.028993 6.810041 4.157532 11.270977 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162690 4.732631 4.781312 3.914690 4.691846 18 C 6.619401 4.331686 4.226574 3.661960 4.345279 19 C 10.280572 8.883286 8.850662 8.888981 9.228019 20 C 7.320895 5.299319 5.225562 4.916104 5.463686 21 C 8.295177 6.323289 6.462115 6.129654 6.763748 22 C 9.166425 7.399305 7.522807 7.323883 7.871965 23 C 9.169147 7.597752 7.555084 7.514611 7.902888 24 C 8.297720 6.772566 6.532893 6.569572 6.831098 25 C 7.331463 5.582436 5.284257 5.209782 5.523499 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558754 2.529378 3.631771 3.688133 28 C 4.185380 4.691570 3.804257 4.784195 4.697692 29 C 4.494181 5.048798 4.347016 5.135728 5.138183 30 C 4.200648 4.366723 3.844402 4.425719 4.666267 31 C 3.552001 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526458 4.801395 5.821320 34 H 4.364509 2.663455 1.921355 2.472200 3.049018 35 H 4.863112 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685931 5.840135 4.953269 5.697661 37 H 8.534691 6.468536 6.753668 6.299219 7.052492 38 H 9.997857 8.253971 8.482726 8.257848 8.857757 39 H 8.554406 7.242200 6.880393 7.045087 7.164569 40 H 6.797970 5.117172 4.578739 4.582197 4.736002 41 H 3.863586 3.802573 2.722949 3.875164 3.838182 42 H 5.318190 6.093944 5.431337 6.189489 6.109520 43 H 4.864072 5.049452 4.694523 5.099557 5.379664 44 H 2.727918 1.090509 2.193503 2.811185 4.225846 45 H 3.309904 1.091116 2.181705 2.753186 4.188165 46 H 5.988327 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202076 6.705110 27 C 4.868781 7.214311 6.515926 10.419084 7.308474 28 C 6.129099 8.515566 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830160 6.574580 11.406433 7.713092 32 H 6.758565 7.926621 7.031010 8.800467 7.105340 33 H 5.676883 7.564089 7.156316 11.192956 8.008631 34 H 2.412662 4.131635 3.108426 7.020855 3.706477 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110274 6.236282 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765702 8.639048 13.542102 9.826072 44 H 3.359333 5.080116 4.953217 9.799769 6.063430 45 H 2.559073 3.872509 3.486172 8.044687 4.415595 46 H 2.756284 4.797771 4.168815 8.517946 5.050223 47 H 2.702938 4.532674 4.420991 9.432993 5.596840 48 H 3.435156 5.726844 5.396893 10.189282 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849424 6.649561 27 C 8.626989 9.520595 9.268618 8.057421 6.989164 28 C 10.013287 10.904900 10.627496 9.395513 8.354350 29 C 10.780206 11.772955 11.622260 10.444060 9.319506 30 C 10.267461 11.363570 11.376868 10.291343 9.073668 31 C 8.911893 10.034652 10.110765 9.076601 7.823988 32 H 7.864975 8.296968 8.020508 7.270377 6.782677 33 H 9.012679 9.970498 10.030223 9.139653 8.090998 34 H 5.029859 5.920570 5.767983 4.661204 3.470829 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951587 8.567896 7.305637 6.341103 42 H 11.858773 12.839061 12.658864 11.460852 10.359853 43 H 11.003303 12.152292 12.248397 11.207925 9.956681 44 H 7.009003 8.164331 8.484998 7.726772 6.498036 45 H 5.334350 6.431889 6.740049 6.042480 4.861827 46 H 6.414723 7.393658 7.255678 6.089231 4.861907 47 H 6.811121 7.960442 8.092358 7.110089 5.798269 48 H 7.818086 8.910454 8.888921 7.764452 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412401 6.187805 6.973144 7.047642 33 H 3.029306 3.508532 3.875994 3.858789 3.417018 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586968 10.019022 9.199555 37 H 8.272369 9.073411 10.446793 11.099633 10.461929 38 H 9.975282 10.539638 11.924931 12.764265 12.310584 39 H 8.075296 8.096896 9.379061 10.520091 10.510203 40 H 5.840322 6.067434 7.410467 8.422178 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960291 4.030878 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330037 3.685499 4.786098 5.491256 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363931 0.000000 33 H 2.966110 4.162843 0.000000 34 H 4.428292 4.985351 4.936076 0.000000 35 H 2.822181 7.099968 4.713910 3.478381 0.000000 36 H 7.829335 8.731697 8.488290 5.171524 5.219350 37 H 9.082474 8.325364 9.186821 5.558743 6.815431 38 H 10.966876 9.045857 10.806721 6.942831 8.936764 39 H 9.374319 7.323495 9.420903 4.961548 8.060676 40 H 7.073792 6.435413 7.515612 2.703074 5.604243 41 H 3.371247 5.057717 4.093730 3.176214 4.531419 42 H 3.392061 7.730273 4.620844 6.934219 6.071495 43 H 2.137771 7.852101 3.940477 6.552809 4.572807 44 H 2.797307 5.163312 2.684342 3.641834 2.564981 45 H 4.096396 4.613532 3.793065 2.552805 3.055602 46 H 4.260119 7.310130 6.158550 2.615640 3.063795 47 H 4.433353 8.529830 6.745893 3.862468 2.517341 48 H 3.079645 7.765026 5.621511 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732041 9.991643 7.243295 5.377508 42 H 11.087155 12.184156 13.834854 11.494652 9.442900 43 H 9.714903 11.114567 13.068601 11.478559 9.188261 44 H 5.966030 7.011604 8.965296 8.253391 6.074674 45 H 4.771271 5.428282 7.243947 6.627365 4.575178 46 H 5.814007 6.860875 8.424755 6.308689 3.967775 47 H 5.432697 7.011856 8.900490 7.515379 5.117026 48 H 6.732081 8.111645 9.907445 8.018074 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956903 4.509781 0.000000 45 H 4.539675 7.164238 6.067643 1.773169 0.000000 46 H 3.523846 6.455173 6.092780 4.758808 4.400523 47 H 4.916983 6.925732 6.014432 4.911440 4.844898 48 H 3.563077 5.188439 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8677050324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132987436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000010 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2199 1152. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000281 -0.000003000 -0.000001897 2 9 -0.000000508 -0.000001603 -0.000000864 3 9 0.000002172 0.000002626 0.000001258 4 8 0.000000578 0.000000732 0.000000439 5 7 -0.000001980 0.000000615 0.000001133 6 7 -0.000002422 0.000001454 0.000000886 7 7 -0.000002466 0.000002311 0.000001913 8 7 0.000000209 -0.000000824 -0.000000762 9 7 0.000000075 0.000001993 0.000001180 10 6 -0.000002744 0.000002306 0.000002091 11 6 -0.000002664 0.000000850 0.000001231 12 6 -0.000001334 -0.000000314 0.000000004 13 6 0.000000136 -0.000000071 -0.000000239 14 6 0.000000743 -0.000001273 -0.000000920 15 6 0.000002310 -0.000001092 -0.000001102 16 6 0.000000621 -0.000001738 -0.000001009 17 6 -0.000000444 -0.000002548 -0.000001519 18 6 0.000000136 -0.000001352 -0.000001026 19 6 0.000000214 0.000001342 0.000000976 20 6 0.000000048 -0.000000697 -0.000000386 21 6 -0.000000735 -0.000001021 -0.000000580 22 6 -0.000000632 -0.000000399 -0.000000114 23 6 0.000000035 0.000000712 0.000000415 24 6 0.000000778 0.000001091 0.000000520 25 6 0.000000762 0.000000390 0.000000084 26 6 0.000000419 0.000000203 0.000000044 27 6 0.000001122 0.000001289 0.000000621 28 6 0.000001420 0.000001585 0.000000796 29 6 0.000001120 0.000000890 0.000000307 30 6 0.000000445 -0.000000216 -0.000000196 31 6 0.000000308 -0.000000635 -0.000000367 32 1 -0.000002973 0.000003074 0.000002466 33 1 -0.000002329 0.000000765 0.000000786 34 1 0.000000628 0.000000404 0.000000229 35 1 0.000000344 -0.000001986 -0.000001339 36 1 -0.000000698 -0.000003156 -0.000001839 37 1 -0.000001295 -0.000001869 -0.000000969 38 1 -0.000001226 -0.000000671 -0.000000196 39 1 0.000001372 0.000001910 0.000000985 40 1 0.000001312 0.000000701 0.000000224 41 1 0.000001456 0.000001852 0.000000891 42 1 0.000001367 0.000001151 0.000000482 43 1 0.000000150 -0.000000812 -0.000000550 44 1 -0.000001849 -0.000001034 -0.000000348 45 1 -0.000001710 -0.000000588 -0.000000155 46 1 0.000002690 -0.000000429 -0.000000775 47 1 0.000002723 -0.000001947 -0.000001731 48 1 0.000002596 -0.000000971 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000001347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000053 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.18D-11 DEPred=-4.23D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.17719838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155759D-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 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63933 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 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D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 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=-7.166346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995453 7.984247 6.706259 2 9 0 -2.014387 10.796715 2.824219 3 9 0 2.463639 9.476481 0.054195 4 8 0 1.049205 8.394195 4.507266 5 7 0 1.083064 11.159938 5.095575 6 7 0 2.108605 10.875445 5.924746 7 7 0 2.701057 12.489801 4.454108 8 7 0 -0.529425 7.361497 6.476577 9 7 0 3.815005 4.264362 11.912643 10 6 0 3.051116 11.699772 5.501926 11 6 0 1.454271 12.114826 4.224525 12 6 0 -0.144480 10.404084 5.144576 13 6 0 -0.084110 9.167651 4.204790 14 6 0 -1.387660 8.321986 4.372561 15 6 0 -1.376610 7.099723 3.447343 16 6 0 -1.519677 7.874205 5.800047 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016113 4.736570 11.211094 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089846 6.417365 10.052412 22 6 0 0.857285 5.852937 10.892012 23 6 0 2.034553 5.316115 10.349396 24 6 0 2.251878 5.351114 8.964617 25 6 0 1.295170 5.914850 8.134206 26 6 0 0.062801 9.644539 2.768814 27 6 0 1.203589 9.323566 2.033322 28 6 0 1.350486 9.800578 0.738710 29 6 0 0.394068 10.599767 0.128402 30 6 0 -0.749451 10.926333 0.851616 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024326 11.735873 5.972628 33 1 0 0.793112 12.501570 3.462205 34 1 0 0.850101 7.942038 5.352278 35 1 0 -2.242518 8.956698 4.125364 36 1 0 -2.739549 7.104383 8.979590 37 1 0 -0.985673 6.851929 10.484633 38 1 0 0.697507 5.832515 11.965097 39 1 0 3.163855 4.934735 8.549106 40 1 0 1.454586 5.937096 7.061521 41 1 0 1.972570 8.706205 2.480961 42 1 0 0.543263 10.955764 -0.885247 43 1 0 -1.529948 11.547879 0.425557 44 1 0 -0.974896 11.057106 4.874055 45 1 0 -0.276505 10.078915 6.177712 46 1 0 -0.498334 6.482900 3.651041 47 1 0 -2.273695 6.494700 3.601342 48 1 0 -1.346461 7.412721 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796020 0.000000 5 N 5.414205 3.858133 5.491405 2.827824 0.000000 6 N 5.917871 5.159314 6.045371 3.047651 1.349146 7 N 7.604105 5.268632 5.338136 4.416495 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351488 9 N 9.344855 12.619544 13.023639 8.918788 10.073971 10 C 7.198371 5.800426 5.913199 3.990469 2.080810 11 C 6.559019 3.966088 5.036997 3.753281 1.344743 12 C 4.052469 3.005789 5.794370 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900309 2.441653 3.831605 15 C 3.744806 3.802997 5.648889 2.946807 5.025138 16 C 1.735294 4.200161 7.172790 2.922469 4.250480 17 C 1.714943 6.302270 9.520394 4.940306 5.874663 18 C 2.541743 6.310376 8.754561 4.026054 5.293260 19 C 8.184123 11.505257 12.134595 7.885953 9.077219 20 C 3.979970 7.583782 9.424358 4.683583 5.987949 21 C 4.700469 8.667718 10.763031 5.996161 6.959738 22 C 6.075080 9.888211 11.539876 6.874577 7.862183 23 C 6.759610 10.151806 11.112333 6.676524 7.915696 24 C 6.290314 9.249868 9.821360 5.529443 7.076584 25 C 4.973014 7.936102 8.907138 4.400266 6.065411 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572700 28 C 7.602492 4.082157 1.346370 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946534 5.045921 30 C 6.926561 2.346919 3.614125 4.796943 4.628593 31 C 5.593914 1.355657 4.073110 3.684524 3.622359 32 H 7.993135 6.874631 6.524450 4.708019 3.122810 33 H 6.729288 3.345984 4.853489 4.245971 2.133530 34 H 4.077172 4.769230 5.746974 0.978843 3.236518 35 H 2.858949 2.265101 6.244398 3.361204 4.105493 36 H 2.451057 7.214413 10.600127 6.001662 6.793046 37 H 4.426903 8.677645 11.295135 6.499864 7.202816 38 H 6.776671 10.749571 12.580433 7.893360 8.701748 39 H 7.115665 9.692849 9.658223 5.725040 7.416854 40 H 4.911200 7.321502 7.915052 3.567336 5.592947 41 H 6.561678 4.514852 2.593004 2.248525 3.694352 42 H 8.887260 4.508549 2.599745 5.991394 6.008602 43 H 7.368474 2.559788 4.514127 5.766984 5.365390 44 H 4.108781 2.313044 6.128046 3.364909 2.072401 45 H 3.472704 3.844656 6.735635 2.717752 2.046475 46 H 4.221849 4.646617 5.538241 2.604044 5.144141 47 H 3.518550 4.379326 6.626885 3.933248 5.938435 48 H 4.646062 3.475216 4.927559 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428493 6.389515 0.000000 9 N 9.081472 11.159232 7.616897 0.000000 10 C 1.321597 1.358164 5.708840 9.847139 0.000000 11 C 2.203400 1.322040 5.621470 11.238772 2.086609 12 C 2.430481 3.595003 3.343612 9.958937 3.466748 13 C 3.268456 4.342349 2.936242 9.932589 4.233656 14 C 4.599271 5.839086 2.466980 10.019225 5.691014 15 C 5.704412 6.833291 3.156345 10.327316 6.707199 16 C 4.710352 6.397645 1.304286 8.879956 5.967913 17 C 5.995936 8.001181 2.305011 7.760186 7.316403 18 C 5.206645 7.320440 1.376170 6.856125 6.510835 19 C 8.151984 10.289252 6.471223 1.163349 9.004555 20 C 5.574088 7.803856 2.454857 5.389471 6.796517 21 C 6.461060 8.718064 3.724407 4.831536 7.646986 22 C 7.173920 9.428365 4.867728 3.509041 8.249328 23 C 7.105573 9.309158 5.075066 2.592284 8.079756 24 C 6.307105 8.456199 4.238824 3.509310 7.275608 25 C 5.490983 7.664830 2.858262 4.832212 6.593752 26 C 3.957315 4.230380 4.394374 11.253219 4.541355 27 C 4.286089 4.257658 5.157090 11.402457 4.592486 28 C 5.350238 4.781227 6.512012 12.711425 5.402528 29 C 6.050887 5.254156 7.185998 13.809724 6.094643 30 C 5.823034 5.227655 6.663082 13.695344 6.055403 31 C 4.846140 4.735506 5.331356 12.482886 5.329155 32 H 2.100623 2.150663 6.334491 9.547307 1.081666 33 H 3.230931 2.150410 6.103762 12.181681 3.146733 34 H 3.242904 4.991482 1.871943 8.084203 4.357457 35 H 5.084450 6.085213 3.317764 10.924894 6.118982 36 H 6.859853 8.892857 3.349004 7.722092 8.169673 37 H 6.823181 9.041283 4.065997 5.637484 8.038944 38 H 7.994259 10.234677 5.828121 3.490079 9.040839 39 H 6.579731 8.605941 4.881073 3.490956 7.420495 40 H 5.109529 7.161720 2.511450 5.648274 6.179780 41 H 4.072316 4.328926 4.902364 10.586839 4.387589 42 H 6.988043 5.959702 8.262316 14.807604 6.902090 43 H 6.628146 5.917588 7.425745 14.614079 6.839499 44 H 3.262657 3.967569 4.052659 10.891567 4.125047 45 H 2.527291 4.201077 2.745478 9.134490 3.762569 46 H 5.591093 6.853019 2.959148 9.580233 6.575723 47 H 6.617679 7.836874 3.472865 10.541555 7.684960 48 H 6.028985 6.810043 4.157531 11.270975 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811123 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162683 4.732625 4.781309 3.914690 4.691849 18 C 6.619399 4.331681 4.226572 3.661959 4.345280 19 C 10.280572 8.883282 8.850658 8.888980 9.228020 20 C 7.320893 5.299315 5.225559 4.916103 5.463687 21 C 8.295157 6.323272 6.462104 6.129650 6.763751 22 C 9.166408 7.399290 7.522798 7.323880 7.871967 23 C 9.169147 7.597747 7.555081 7.514610 7.902888 24 C 8.297737 6.772573 6.532897 6.569573 6.831096 25 C 7.331481 5.582445 5.284263 5.209784 5.523497 26 C 3.187098 2.502822 1.520208 2.534756 3.001398 27 C 3.557435 3.558752 2.529378 3.631773 3.688138 28 C 4.185381 4.691567 3.804257 4.784198 4.697697 29 C 4.494180 5.048795 4.347016 5.135730 5.138187 30 C 4.200645 4.366720 3.844401 4.425719 4.666269 31 C 3.552001 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157544 6.595789 7.552553 33 H 1.080664 2.847614 3.526467 4.801400 5.821328 34 H 4.364517 2.663457 1.921356 2.472202 3.049019 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081046 5.685924 5.840132 4.953269 5.697665 37 H 8.534656 6.468509 6.753651 6.299213 7.052495 38 H 9.997829 8.253949 8.482713 8.257844 8.857760 39 H 8.554437 7.242216 6.880403 7.045090 7.164565 40 H 6.798007 5.117194 4.578753 4.582201 4.735996 41 H 3.863593 3.802571 2.722950 3.875167 3.838188 42 H 5.318188 6.093940 5.431337 6.189490 6.109525 43 H 4.864067 5.049449 4.694522 5.099556 5.379665 44 H 2.727914 1.090509 2.193503 2.811183 4.225844 45 H 3.309903 1.091116 2.181705 2.753186 4.188165 46 H 5.988334 4.210884 2.772384 2.166502 1.092398 47 H 6.772880 4.711519 3.507577 2.172282 1.092946 48 H 5.768983 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148582 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715610 10.202073 6.705108 27 C 4.868783 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864785 8.201888 7.933822 12.641655 9.044852 31 C 4.514004 6.830156 6.574577 11.406429 7.713088 32 H 6.758567 7.926621 7.031012 8.800470 7.105342 33 H 5.676884 7.564080 7.156313 11.192956 8.008629 34 H 2.412663 4.131634 3.108424 7.020851 3.706475 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603940 13.824428 10.567568 43 H 6.510079 8.765698 8.639044 13.542098 9.826069 44 H 3.359331 5.080109 4.953212 9.799765 6.063426 45 H 2.559073 3.872502 3.486167 8.044683 4.415591 46 H 2.756284 4.797774 4.168816 8.517946 5.050223 47 H 2.702939 4.532680 4.420994 9.432996 5.596843 48 H 3.435156 5.726847 5.396893 10.189281 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999655 8.949206 7.849428 6.649567 27 C 8.626981 9.520587 9.268617 8.057427 6.989171 28 C 10.013278 10.904891 10.627495 9.395519 8.354358 29 C 10.780196 11.772946 11.622258 10.444065 9.319513 30 C 10.267450 11.363560 11.376865 10.291347 9.073674 31 C 8.911882 10.034642 10.110761 9.076604 7.823992 32 H 7.864959 8.296953 8.020511 7.270400 6.782700 33 H 9.012658 9.970481 10.030222 9.139670 8.091016 34 H 5.029850 5.920561 5.767979 4.661207 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174303 8.951580 8.567895 7.305644 6.341113 42 H 11.858764 12.839053 12.658862 11.460859 10.359860 43 H 11.003291 12.152281 12.248394 11.207928 9.956685 44 H 7.008986 8.164316 8.484994 7.726778 6.498044 45 H 5.334332 6.431874 6.740045 6.042488 4.861838 46 H 6.414726 7.393661 7.255678 6.089228 4.861903 47 H 6.811129 7.960449 8.092360 7.110085 5.798264 48 H 7.818087 8.910455 8.888920 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507429 5.412385 6.187785 6.973126 7.047628 33 H 3.029319 3.508548 3.876009 3.858799 3.417023 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272353 9.073396 10.446778 11.099616 10.461911 38 H 9.975269 10.539626 11.924918 12.764251 12.310570 39 H 8.075306 8.096908 9.379074 10.520103 10.510213 40 H 5.840336 6.067451 7.410483 8.422193 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907885 4.960287 4.030874 45 H 3.453171 4.465109 5.683952 6.108609 5.413787 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433570 48 H 2.665095 3.207626 3.966955 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363922 0.000000 33 H 2.966116 4.162843 0.000000 34 H 4.428293 4.985351 4.936088 0.000000 35 H 2.822180 7.099967 4.713910 3.478383 0.000000 36 H 7.829332 8.731696 8.488278 5.171522 5.219350 37 H 9.082456 8.325334 9.186785 5.558729 6.815424 38 H 10.966861 9.045830 10.806693 6.942819 8.936759 39 H 9.374328 7.323533 9.420934 4.961556 8.060679 40 H 7.073804 6.435454 7.515647 2.703092 5.604247 41 H 3.371247 5.057700 4.093747 3.176217 4.531421 42 H 3.392062 7.730253 4.620852 6.934221 6.071496 43 H 2.137771 7.852089 3.940478 6.552810 4.572806 44 H 2.797303 5.163314 2.684335 3.641835 2.564979 45 H 4.096395 4.613536 3.793062 2.552807 3.055603 46 H 4.260120 7.310126 6.158562 2.615640 3.063795 47 H 4.433353 8.529827 6.745899 3.862469 2.517341 48 H 3.079646 7.765019 5.621521 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732028 9.991632 7.243309 5.377527 42 H 11.087154 12.184140 13.834840 11.494664 9.442915 43 H 9.714900 11.114549 13.068586 11.478568 9.188273 44 H 5.966023 7.011577 8.965275 8.253405 6.074693 45 H 4.771263 5.428253 7.243924 6.627381 4.575201 46 H 5.814011 6.860879 8.424759 6.308684 3.967767 47 H 5.432705 7.011869 8.900501 7.515371 5.117014 48 H 6.732085 8.111647 9.907447 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956898 4.509776 0.000000 45 H 4.539674 7.164235 6.067641 1.773169 0.000000 46 H 3.523853 6.455180 6.092782 4.758806 4.400523 47 H 4.916989 6.925737 6.014432 4.911438 4.844899 48 H 3.563082 5.188444 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680968146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136905030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2299 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000178 -0.000003017 -0.000001862 2 9 -0.000000522 -0.000001562 -0.000000971 3 9 0.000002055 0.000002635 0.000001343 4 8 0.000000694 0.000000745 0.000000304 5 7 -0.000001954 0.000000844 0.000000471 6 7 -0.000002104 0.000001370 0.000001824 7 7 -0.000003271 0.000002018 0.000001850 8 7 0.000000679 -0.000000972 -0.000000478 9 7 0.000000192 0.000001931 0.000001297 10 6 -0.000002676 0.000002267 0.000001796 11 6 -0.000002153 0.000001439 0.000000986 12 6 -0.000001523 -0.000000362 0.000000059 13 6 0.000000084 -0.000000310 -0.000000010 14 6 0.000000796 -0.000001305 -0.000001027 15 6 0.000002275 -0.000001200 -0.000001199 16 6 0.000000122 -0.000001502 -0.000001210 17 6 -0.000000220 -0.000002558 -0.000001593 18 6 -0.000000110 -0.000001444 -0.000000692 19 6 0.000000003 0.000001444 0.000000775 20 6 -0.000000006 -0.000000650 -0.000000530 21 6 -0.000000635 -0.000001105 -0.000000531 22 6 -0.000000773 -0.000000341 -0.000000127 23 6 0.000000136 0.000000673 0.000000422 24 6 0.000000823 0.000001091 0.000000561 25 6 0.000000729 0.000000446 0.000000176 26 6 0.000000624 0.000000140 0.000000006 27 6 0.000001233 0.000001226 0.000000556 28 6 0.000001497 0.000001591 0.000000685 29 6 0.000001150 0.000000827 0.000000393 30 6 0.000000433 -0.000000205 -0.000000228 31 6 0.000000005 -0.000000431 -0.000000422 32 1 -0.000003034 0.000003023 0.000002510 33 1 -0.000002213 0.000000612 0.000000969 34 1 0.000000454 0.000000530 0.000000119 35 1 0.000000368 -0.000001974 -0.000001316 36 1 -0.000000711 -0.000003131 -0.000001940 37 1 -0.000001295 -0.000001914 -0.000000964 38 1 -0.000001235 -0.000000701 -0.000000235 39 1 0.000001382 0.000001942 0.000000975 40 1 0.000001355 0.000000701 0.000000194 41 1 0.000001458 0.000001838 0.000000930 42 1 0.000001366 0.000001141 0.000000489 43 1 0.000000162 -0.000000814 -0.000000540 44 1 -0.000001818 -0.000001012 -0.000000279 45 1 -0.000001713 -0.000000686 -0.000000009 46 1 0.000002740 -0.000000433 -0.000000743 47 1 0.000002731 -0.000001901 -0.000001702 48 1 0.000002597 -0.000000942 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000062 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= -1.82D-12 DEPred=-7.17D-12 R= 2.54D-01 Trust test= 2.54D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.86218168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 -0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63933 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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2.09349 A59 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 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-0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.632417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984251 6.706262 2 9 0 -2.014386 10.796721 2.824219 3 9 0 2.463631 9.476466 0.054189 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083068 11.159943 5.095572 6 7 0 2.108604 10.875458 5.924751 7 7 0 2.701064 12.489798 4.454099 8 7 0 -0.529423 7.361503 6.476582 9 7 0 3.815002 4.264353 11.912643 10 6 0 3.051118 11.699779 5.501926 11 6 0 1.454279 12.114822 4.224514 12 6 0 -0.144478 10.404090 5.144576 13 6 0 -0.084110 9.167656 4.204791 14 6 0 -1.387659 8.321992 4.372564 15 6 0 -1.376610 7.099728 3.447347 16 6 0 -1.519675 7.874212 5.800051 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035730 7.764612 19 6 0 3.016111 4.736563 11.211094 20 6 0 0.111775 6.450666 8.664174 21 6 0 -0.089857 6.417341 10.052412 22 6 0 0.857273 5.852911 10.892011 23 6 0 2.034552 5.316110 10.349397 24 6 0 2.251888 5.351133 8.964620 25 6 0 1.295180 5.914871 8.134210 26 6 0 0.062800 9.644541 2.768814 27 6 0 1.203586 9.323561 2.033320 28 6 0 1.350480 9.800569 0.738706 29 6 0 0.394063 10.599757 0.128397 30 6 0 -0.749454 10.926330 0.851612 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024326 11.735884 5.972633 33 1 0 0.793124 12.501559 3.462187 34 1 0 0.850101 7.942044 5.352279 35 1 0 -2.242517 8.956703 4.125368 36 1 0 -2.739550 7.104382 8.979590 37 1 0 -0.985692 6.851888 10.484633 38 1 0 0.697486 5.832471 11.965094 39 1 0 3.163873 4.934770 8.549110 40 1 0 1.454605 5.937134 7.061526 41 1 0 1.972566 8.706199 2.480959 42 1 0 0.543257 10.955751 -0.885253 43 1 0 -1.529950 11.547876 0.425552 44 1 0 -0.974894 11.057112 4.874057 45 1 0 -0.276499 10.078921 6.177712 46 1 0 -0.498334 6.482904 3.651045 47 1 0 -2.273695 6.494704 3.601350 48 1 0 -1.346463 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796019 0.000000 5 N 5.414210 3.858134 5.491411 2.827823 0.000000 6 N 5.917873 5.159317 6.045389 3.047660 1.349146 7 N 7.604109 5.268632 5.338141 4.416490 2.190414 8 N 2.553794 5.229301 7.394496 2.727038 4.351489 9 N 9.344855 12.619550 13.023642 8.918793 10.073980 10 C 7.198373 5.800428 5.913215 3.990471 2.080809 11 C 6.559024 3.966088 5.036996 3.753273 1.344743 12 C 4.052473 3.005790 5.794373 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441652 3.831605 15 C 3.744804 3.803000 5.648881 2.946807 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302276 9.520392 4.940309 5.874669 18 C 2.541743 6.310382 8.754561 4.026057 5.293266 19 C 8.184123 11.505264 12.134597 7.885958 9.077229 20 C 3.979970 7.583788 9.424358 4.683586 5.987957 21 C 4.700469 8.667731 10.763039 5.996172 6.959762 22 C 6.075080 9.888223 11.539884 6.874587 7.862206 23 C 6.759611 10.151813 11.112334 6.676528 7.915705 24 C 6.290314 9.249867 9.821354 5.529440 7.076577 25 C 4.973015 7.936100 8.907130 4.400261 6.065401 26 C 5.254804 2.375982 3.627867 2.357661 2.958242 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602490 4.082157 1.346369 4.033694 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045925 30 C 6.926562 2.346919 3.614125 4.796943 4.628596 31 C 5.593916 1.355657 4.073110 3.684525 3.622361 32 H 7.993137 6.874633 6.524471 4.708024 3.122810 33 H 6.729294 3.345981 4.853477 4.245959 2.133530 34 H 4.077171 4.769230 5.746972 0.978843 3.236517 35 H 2.858949 2.265105 6.244396 3.361204 4.105493 36 H 2.451056 7.214418 10.600126 6.001665 6.793054 37 H 4.426902 8.677665 11.295149 6.499880 7.202852 38 H 6.776670 10.749588 12.580446 7.893375 8.701780 39 H 7.115666 9.692844 9.658210 5.725031 7.416836 40 H 4.911202 7.321493 7.915035 3.567319 5.592920 41 H 6.561676 4.514852 2.593004 2.248524 3.694356 42 H 8.887259 4.508549 2.599744 5.991393 6.008607 43 H 7.368476 2.559787 4.514127 5.766984 5.365393 44 H 4.108784 2.313047 6.128052 3.364909 2.072402 45 H 3.472709 3.844659 6.735637 2.717750 2.046475 46 H 4.221847 4.646620 5.538232 2.604044 5.144141 47 H 3.518545 4.379329 6.626877 3.933248 5.938435 48 H 4.646059 3.475218 4.927551 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428497 6.389514 0.000000 9 N 9.081484 11.159242 7.616898 0.000000 10 C 1.321597 1.358164 5.708841 9.847151 0.000000 11 C 2.203400 1.322040 5.621470 11.238781 2.086609 12 C 2.430481 3.595002 3.343614 9.958944 3.466748 13 C 3.268462 4.342346 2.936243 9.932594 4.233658 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704418 6.833288 3.156345 10.327314 6.707202 16 C 4.710354 6.397645 1.304286 8.879957 5.967914 17 C 5.995941 8.001187 2.305011 7.760186 7.316409 18 C 5.206651 7.320444 1.376170 6.856126 6.510841 19 C 8.151995 10.289261 6.471223 1.163349 9.004566 20 C 5.574096 7.803862 2.454857 5.389471 6.796524 21 C 6.461085 8.718089 3.724410 4.831536 7.647012 22 C 7.173944 9.428390 4.867730 3.509041 8.249354 23 C 7.105584 9.309166 5.075066 2.592284 8.079766 24 C 6.307099 8.456187 4.238822 3.509310 7.275598 25 C 5.490973 7.664815 2.858260 4.832212 6.593739 26 C 3.957324 4.230379 4.394375 11.253224 4.541361 27 C 4.286103 4.257660 5.157089 11.402461 4.592496 28 C 5.350253 4.781231 6.512012 12.711429 5.402540 29 C 6.050899 5.254160 7.185998 13.809729 6.094654 30 C 5.823042 5.227658 6.663083 13.695349 6.055410 31 C 4.846147 4.735507 5.331358 12.482892 5.329159 32 H 2.100622 2.150663 6.334493 9.547320 1.081666 33 H 3.230931 2.150410 6.103760 12.181688 3.146732 34 H 3.242911 4.991478 1.871943 8.084208 4.357459 35 H 5.084452 6.085212 3.317764 10.924895 6.118983 36 H 6.859858 8.892865 3.349004 7.722093 8.169679 37 H 6.823218 9.041324 4.066001 5.637483 8.038983 38 H 7.994293 10.234715 5.828123 3.490079 9.040876 39 H 6.579713 8.605914 4.881070 3.490957 7.420471 40 H 5.109502 7.161686 2.511445 5.648274 6.179748 41 H 4.072333 4.328927 4.902362 10.586842 4.387601 42 H 6.988055 5.959707 8.262316 14.807608 6.902102 43 H 6.628153 5.917591 7.425747 14.614085 6.839505 44 H 3.262655 3.967571 4.052660 10.891573 4.125047 45 H 2.527287 4.201077 2.745479 9.134496 3.762566 46 H 5.591100 6.853015 2.959149 9.580232 6.575725 47 H 6.617684 7.836871 3.472864 10.541551 7.684961 48 H 6.028993 6.810040 4.157532 11.270975 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781312 3.914690 4.691846 18 C 6.619404 4.331686 4.226575 3.661960 4.345279 19 C 10.280580 8.883289 8.850663 8.888981 9.228018 20 C 7.320899 5.299320 5.225562 4.916104 5.463685 21 C 8.295182 6.323290 6.462116 6.129654 6.763747 22 C 9.166431 7.399307 7.522808 7.323883 7.871963 23 C 9.169154 7.597754 7.555085 7.514611 7.902886 24 C 8.297727 6.772568 6.532894 6.569572 6.831097 25 C 7.331468 5.582437 5.284258 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558755 2.529378 3.631770 3.688133 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494180 5.048798 4.347016 5.135728 5.138183 30 C 4.200645 4.366723 3.844402 4.425719 4.666267 31 C 3.551999 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552557 33 H 1.080664 2.847614 3.526459 4.801394 5.821319 34 H 4.364512 2.663456 1.921354 2.472200 3.049017 35 H 4.863110 2.745083 2.170145 1.093045 2.158209 36 H 8.081056 5.685930 5.840134 4.953269 5.697661 37 H 8.534695 6.468538 6.753669 6.299219 7.052491 38 H 9.997863 8.253973 8.482727 8.257848 8.857756 39 H 8.554413 7.242202 6.880394 7.045087 7.164567 40 H 6.797975 5.117173 4.578739 4.582197 4.736000 41 H 3.863588 3.802573 2.722949 3.875164 3.838182 42 H 5.318188 6.093944 5.431337 6.189489 6.109520 43 H 4.864068 5.049452 4.694523 5.099557 5.379664 44 H 2.727918 1.090509 2.193504 2.811184 4.225845 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988327 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148580 3.760436 2.481917 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202078 6.705111 27 C 4.868781 7.214311 6.515926 10.419086 7.308475 28 C 6.129099 8.515565 7.875228 11.751145 8.693060 29 C 6.577131 8.977057 8.523976 12.809307 9.494953 30 C 5.864786 8.201890 7.933824 12.641659 9.044855 31 C 4.514005 6.830159 6.574580 11.406434 7.713092 32 H 6.758568 7.926625 7.031016 8.800482 7.105349 33 H 5.676882 7.564087 7.156317 11.192962 8.008634 34 H 2.412662 4.131636 3.108427 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593320 2.152995 41 H 4.889204 7.110274 6.236283 9.646878 6.839746 42 H 7.644924 10.048575 9.603941 13.824432 10.567570 43 H 6.510081 8.765702 8.639048 13.542103 9.826073 44 H 3.359331 5.080113 4.953215 9.799770 6.063430 45 H 2.559074 3.872509 3.486173 8.044688 4.415596 46 H 2.756284 4.797771 4.168814 8.517944 5.050221 47 H 2.702938 4.532674 4.420990 9.432991 5.596838 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999666 8.949210 7.849425 6.649562 27 C 8.626990 9.520597 9.268620 8.057422 6.989164 28 C 10.013288 10.904901 10.627497 9.395514 8.354351 29 C 10.780207 11.772956 11.622261 10.444061 9.319507 30 C 10.267462 11.363571 11.376870 10.291344 9.073669 31 C 8.911894 10.034653 10.110766 9.076602 7.823988 32 H 7.864985 8.296980 8.020521 7.270390 6.782687 33 H 9.012682 9.970503 10.030228 9.139658 8.091002 34 H 5.029860 5.920571 5.767984 4.661205 3.470830 35 H 6.797953 8.064099 8.383661 7.524505 6.151329 36 H 2.940043 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174311 8.951588 8.567897 7.305638 6.341105 42 H 11.858774 12.839063 12.658865 11.460853 10.359853 43 H 11.003304 12.152293 12.248399 11.207926 9.956681 44 H 7.009003 8.164332 8.484999 7.726773 6.498036 45 H 5.334352 6.431891 6.740051 6.042481 4.861828 46 H 6.414722 7.393656 7.255676 6.089229 4.861905 47 H 6.811119 7.960440 8.092355 7.110086 5.798267 48 H 7.818085 8.910453 8.888919 7.764450 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507437 5.412399 6.187801 6.973140 7.047638 33 H 3.029306 3.508534 3.875996 3.858789 3.417015 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586968 10.019022 9.199554 37 H 8.272370 9.073412 10.446794 11.099633 10.461929 38 H 9.975284 10.539640 11.924932 12.764266 12.310586 39 H 8.075297 8.096897 9.379062 10.520092 10.510204 40 H 5.840323 6.067435 7.410467 8.422178 8.265167 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960293 4.030880 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330037 3.685498 4.786098 5.491257 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363928 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985355 4.936079 0.000000 35 H 2.822181 7.099968 4.713908 3.478380 0.000000 36 H 7.829335 8.731702 8.488289 5.171524 5.219350 37 H 9.082474 8.325373 9.186823 5.558743 6.815431 38 H 10.966877 9.045869 10.806726 6.942832 8.936764 39 H 9.374320 7.323508 9.420909 4.961549 8.060676 40 H 7.073792 6.435422 7.515616 2.703075 5.604243 41 H 3.371247 5.057716 4.093733 3.176215 4.531419 42 H 3.392061 7.730268 4.620844 6.934219 6.071495 43 H 2.137771 7.852097 3.940474 6.552809 4.572807 44 H 2.797308 5.163312 2.684342 3.641833 2.564980 45 H 4.096397 4.613532 3.793065 2.552805 3.055604 46 H 4.260119 7.310131 6.158550 2.615638 3.063795 47 H 4.433353 8.529831 6.745891 3.862467 2.517341 48 H 3.079645 7.765025 5.621510 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185479 8.732042 9.991645 7.243297 5.377509 42 H 11.087155 12.184157 13.834855 11.494653 9.442901 43 H 9.714903 11.114568 13.068602 11.478560 9.188261 44 H 5.966028 7.011603 8.965296 8.253392 6.074674 45 H 4.771271 5.428284 7.243948 6.627366 4.575178 46 H 5.814007 6.860874 8.424753 6.308686 3.967773 47 H 5.432697 7.011856 8.900489 7.515376 5.117024 48 H 6.732081 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509782 0.000000 45 H 4.539674 7.164238 6.067644 1.773169 0.000000 46 H 3.523846 6.455174 6.092780 4.758807 4.400522 47 H 4.916982 6.925732 6.014432 4.911439 4.844899 48 H 3.563077 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675944678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131881783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1715 1447. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000003031 -0.000001874 2 9 -0.000000420 -0.000001643 -0.000000902 3 9 0.000002162 0.000002626 0.000001259 4 8 0.000000637 0.000000764 0.000000416 5 7 -0.000002276 0.000000747 0.000000857 6 7 -0.000002114 0.000001358 0.000001137 7 7 -0.000002742 0.000002167 0.000001859 8 7 0.000000369 -0.000000875 -0.000000753 9 7 0.000000127 0.000001964 0.000001223 10 6 -0.000002737 0.000002382 0.000002067 11 6 -0.000002294 0.000001033 0.000001247 12 6 -0.000001445 -0.000000469 -0.000000033 13 6 0.000000176 -0.000000078 -0.000000187 14 6 0.000000744 -0.000001276 -0.000000923 15 6 0.000002302 -0.000001117 -0.000001094 16 6 0.000000381 -0.000001664 -0.000001081 17 6 -0.000000455 -0.000002536 -0.000001606 18 6 0.000000034 -0.000001360 -0.000000895 19 6 -0.000000016 0.000001478 0.000000774 20 6 0.000000045 -0.000000679 -0.000000391 21 6 -0.000000711 -0.000001053 -0.000000540 22 6 -0.000000489 -0.000000465 -0.000000166 23 6 0.000000078 0.000000688 0.000000493 24 6 0.000000774 0.000001076 0.000000660 25 6 0.000000834 0.000000358 0.000000103 26 6 0.000000409 0.000000233 0.000000020 27 6 0.000001213 0.000001269 0.000000566 28 6 0.000001404 0.000001598 0.000000810 29 6 0.000001122 0.000000876 0.000000315 30 6 0.000000508 -0.000000238 -0.000000233 31 6 0.000000112 -0.000000529 -0.000000281 32 1 -0.000002984 0.000003065 0.000002471 33 1 -0.000002333 0.000000716 0.000000831 34 1 0.000000620 0.000000386 0.000000276 35 1 0.000000333 -0.000001968 -0.000001335 36 1 -0.000000676 -0.000003149 -0.000001845 37 1 -0.000001306 -0.000001859 -0.000000972 38 1 -0.000001238 -0.000000663 -0.000000228 39 1 0.000001346 0.000001928 0.000000979 40 1 0.000001309 0.000000706 0.000000203 41 1 0.000001443 0.000001852 0.000000907 42 1 0.000001362 0.000001150 0.000000489 43 1 0.000000149 -0.000000813 -0.000000545 44 1 -0.000001869 -0.000001009 -0.000000379 45 1 -0.000001699 -0.000000607 -0.000000111 46 1 0.000002693 -0.000000429 -0.000000773 47 1 0.000002721 -0.000001947 -0.000001730 48 1 0.000002596 -0.000000964 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000042 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.73D-12 DEPred=-7.63D-12 R=-3.57D-01 Trust test=-3.57D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.46609371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25109 0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 -0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 -0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 0.00000 1.91674 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 -0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 -0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 -0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82666 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00001 0.00001 -1.55460 D15 2.58913 0.00000 0.00000 0.00001 0.00001 2.58914 D16 0.54023 0.00000 0.00000 0.00001 0.00001 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00001 0.00001 -0.65991 D19 -2.70882 0.00000 0.00000 0.00001 0.00001 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 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0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03240 D103 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.538957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984249 6.706260 2 9 0 -2.014386 10.796715 2.824220 3 9 0 2.463639 9.476479 0.054195 4 8 0 1.049206 8.394196 4.507267 5 7 0 1.083064 11.159941 5.095572 6 7 0 2.108607 10.875450 5.924742 7 7 0 2.701054 12.489805 4.454100 8 7 0 -0.529425 7.361498 6.476579 9 7 0 3.815003 4.264356 11.912643 10 6 0 3.051116 11.699779 5.501920 11 6 0 1.454268 12.114828 4.224520 12 6 0 -0.144479 10.404085 5.144577 13 6 0 -0.084109 9.167652 4.204791 14 6 0 -1.387659 8.321987 4.372562 15 6 0 -1.376609 7.099724 3.447344 16 6 0 -1.519676 7.874206 5.800048 17 6 0 -2.201419 7.296700 8.061922 18 6 0 -0.888164 7.035728 7.764610 19 6 0 3.016111 4.736565 11.211094 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089848 6.417361 10.052413 22 6 0 0.857283 5.852931 10.892012 23 6 0 2.034551 5.316111 10.349397 24 6 0 2.251878 5.351114 8.964618 25 6 0 1.295170 5.914851 8.134207 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323565 2.033322 28 6 0 1.350486 9.800577 0.738710 29 6 0 0.394068 10.599765 0.128402 30 6 0 -0.749451 10.926333 0.851616 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024326 11.735882 5.972620 33 1 0 0.793108 12.501570 3.462200 34 1 0 0.850102 7.942039 5.352280 35 1 0 -2.242517 8.956699 4.125365 36 1 0 -2.739549 7.104384 8.979591 37 1 0 -0.985675 6.851923 10.484634 38 1 0 0.697503 5.832507 11.965097 39 1 0 3.163856 4.934736 8.549107 40 1 0 1.454588 5.937099 7.061522 41 1 0 1.972571 8.706204 2.480961 42 1 0 0.543263 10.955762 -0.885247 43 1 0 -1.529948 11.547879 0.425557 44 1 0 -0.974897 11.057105 4.874057 45 1 0 -0.276501 10.078916 6.177712 46 1 0 -0.498333 6.482900 3.651043 47 1 0 -2.273694 6.494700 3.601345 48 1 0 -1.346460 7.412721 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796020 0.000000 5 N 5.414206 3.858131 5.491404 2.827825 0.000000 6 N 5.917874 5.159313 6.045370 3.047654 1.349146 7 N 7.604106 5.268627 5.338133 4.416496 2.190414 8 N 2.553794 5.229298 7.394498 2.727037 4.351491 9 N 9.344855 12.619545 13.023640 8.918789 10.073977 10 C 7.198373 5.800423 5.913197 3.990471 2.080810 11 C 6.559019 3.966084 5.036996 3.753282 1.344743 12 C 4.052469 3.005788 5.794370 2.422953 1.442423 13 C 4.016679 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900309 2.441653 3.831605 15 C 3.744806 3.802998 5.648888 2.946807 5.025138 16 C 1.735294 4.200161 7.172790 2.922469 4.250482 17 C 1.714943 6.302270 9.520394 4.940307 5.874666 18 C 2.541743 6.310377 8.754562 4.026055 5.293264 19 C 8.184122 11.505258 12.134596 7.885954 9.077226 20 C 3.979970 7.583783 9.424359 4.683584 5.987954 21 C 4.700469 8.667720 10.763033 5.996163 6.959746 22 C 6.075080 9.888213 11.539877 6.874579 7.862191 23 C 6.759610 10.151807 11.112334 6.676525 7.915702 24 C 6.290314 9.249868 9.821361 5.529443 7.076588 25 C 4.973014 7.936102 8.907138 4.400266 6.065414 26 C 5.254804 2.375982 3.627868 2.357661 2.958239 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346370 4.033695 4.571830 29 C 7.848439 3.620342 2.355929 4.946534 5.045918 30 C 6.926560 2.346919 3.614125 4.796943 4.628590 31 C 5.593914 1.355657 4.073110 3.684525 3.622356 32 H 7.993138 6.874627 6.524447 4.708022 3.122810 33 H 6.729287 3.345978 4.853489 4.245971 2.133529 34 H 4.077172 4.769230 5.746974 0.978843 3.236520 35 H 2.858949 2.265101 6.244398 3.361204 4.105492 36 H 2.451057 7.214413 10.600127 6.001663 6.793049 37 H 4.426903 8.677648 11.295137 6.499866 7.202825 38 H 6.776671 10.749574 12.580436 7.893363 8.701757 39 H 7.115665 9.692849 9.658223 5.725039 7.416857 40 H 4.911200 7.321501 7.915051 3.567334 5.592947 41 H 6.561678 4.514852 2.593004 2.248525 3.694352 42 H 8.887259 4.508549 2.599745 5.991394 6.008600 43 H 7.368473 2.559788 4.514127 5.766984 5.365386 44 H 4.108779 2.313043 6.128048 3.364909 2.072401 45 H 3.472706 3.844657 6.735634 2.717751 2.046475 46 H 4.221849 4.646618 5.538241 2.604044 5.144142 47 H 3.518550 4.379326 6.626885 3.933248 5.938435 48 H 4.646062 3.475217 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428498 6.389518 0.000000 9 N 9.081481 11.159244 7.616897 0.000000 10 C 1.321597 1.358164 5.708845 9.847152 0.000000 11 C 2.203400 1.322040 5.621473 11.238781 2.086609 12 C 2.430482 3.595003 3.343613 9.958939 3.466749 13 C 3.268457 4.342348 2.936242 9.932590 4.233656 14 C 4.599273 5.839086 2.466980 10.019225 5.691014 15 C 5.704414 6.833291 3.156344 10.327314 6.707200 16 C 4.710356 6.397646 1.304286 8.879956 5.967916 17 C 5.995942 8.001185 2.305011 7.760186 7.316409 18 C 5.206652 7.320445 1.376170 6.856125 6.510842 19 C 8.151993 10.289263 6.471223 1.163349 9.004568 20 C 5.574096 7.803864 2.454857 5.389471 6.796526 21 C 6.461071 8.718074 3.724408 4.831536 7.646998 22 C 7.173931 9.428377 4.867728 3.509040 8.249341 23 C 7.105582 9.309168 5.075066 2.592284 8.079768 24 C 6.307112 8.456206 4.238823 3.509309 7.275617 25 C 5.490989 7.664835 2.858262 4.832211 6.593760 26 C 3.957314 4.230377 4.394375 11.253220 4.541353 27 C 4.286089 4.257656 5.157090 11.402458 4.592484 28 C 5.350236 4.781224 6.512013 12.711426 5.402525 29 C 6.050884 5.254150 7.185998 13.809726 6.094639 30 C 5.823031 5.227649 6.663082 13.695345 6.055398 31 C 4.846139 4.735501 5.331357 12.482887 5.329151 32 H 2.100623 2.150663 6.334498 9.547323 1.081666 33 H 3.230931 2.150410 6.103762 12.181688 3.146732 34 H 3.242908 4.991485 1.871943 8.084204 4.357461 35 H 5.084451 6.085211 3.317764 10.924894 6.118981 36 H 6.859858 8.892861 3.349004 7.722092 8.169679 37 H 6.823193 9.041295 4.065997 5.637484 8.038957 38 H 7.994272 10.234691 5.828121 3.490079 9.040854 39 H 6.579736 8.605947 4.881072 3.490956 7.420503 40 H 5.109532 7.161722 2.511449 5.648274 6.179784 41 H 4.072317 4.328926 4.902364 10.586840 4.387589 42 H 6.988040 5.959696 8.262317 14.807605 6.902085 43 H 6.628143 5.917581 7.425746 14.614080 6.839494 44 H 3.262657 3.967569 4.052658 10.891569 4.125048 45 H 2.527291 4.201078 2.745479 9.134491 3.762569 46 H 5.591095 6.853020 2.959148 9.580231 6.575725 47 H 6.617681 7.836873 3.472864 10.541553 7.684961 48 H 6.028986 6.810041 4.157531 11.270974 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732626 4.781310 3.914690 4.691848 18 C 6.619402 4.331682 4.226572 3.661959 4.345280 19 C 10.280580 8.883284 8.850659 8.888979 9.228018 20 C 7.320898 5.299316 5.225560 4.916103 5.463686 21 C 8.295165 6.323275 6.462106 6.129651 6.763749 22 C 9.166416 7.399293 7.522800 7.323881 7.871966 23 C 9.169154 7.597749 7.555082 7.514610 7.902886 24 C 8.297742 6.772573 6.532897 6.569573 6.831095 25 C 7.331485 5.582445 5.284262 5.209783 5.523496 26 C 3.187096 2.502822 1.520208 2.534756 3.001398 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784197 4.697697 29 C 4.494176 5.048795 4.347016 5.135730 5.138187 30 C 4.200640 4.366720 3.844401 4.425719 4.666269 31 C 3.551996 3.092124 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157545 6.595790 7.552555 33 H 1.080664 2.847614 3.526466 4.801397 5.821326 34 H 4.364519 2.663457 1.921355 2.472201 3.049019 35 H 4.863109 2.745083 2.170146 1.093045 2.158209 36 H 8.081049 5.685925 5.840132 4.953269 5.697664 37 H 8.534665 6.468514 6.753654 6.299214 7.052495 38 H 9.997839 8.253954 8.482715 8.257844 8.857759 39 H 8.554440 7.242215 6.880402 7.045089 7.164564 40 H 6.798007 5.117192 4.578752 4.582200 4.735995 41 H 3.863593 3.802571 2.722950 3.875167 3.838187 42 H 5.318184 6.093940 5.431337 6.189490 6.109524 43 H 4.864062 5.049449 4.694523 5.099556 5.379665 44 H 2.727914 1.090509 2.193503 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768981 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716929 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217398 5.715611 10.202074 6.705109 27 C 4.868783 7.214311 6.515926 10.419083 7.308475 28 C 6.129101 8.515566 7.875228 11.751142 8.693059 29 C 6.577131 8.977056 8.523975 12.809304 9.494952 30 C 5.864785 8.201888 7.933822 12.641656 9.044853 31 C 4.514004 6.830156 6.574577 11.406430 7.713089 32 H 6.758571 7.926628 7.031020 8.800485 7.105353 33 H 5.676882 7.564080 7.156315 11.192962 8.008632 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272443 4.332263 9.781117 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942259 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766954 4.026872 2.681381 4.593319 2.152995 41 H 4.889207 7.110275 6.236284 9.646876 6.839746 42 H 7.644925 10.048575 9.603941 13.824429 10.567569 43 H 6.510079 8.765698 8.639045 13.542099 9.826069 44 H 3.359329 5.080108 4.953211 9.799766 6.063426 45 H 2.559074 3.872504 3.486169 8.044684 4.415592 46 H 2.756284 4.797773 4.168815 8.517944 5.050222 47 H 2.702939 4.532679 4.420993 9.432993 5.596841 48 H 3.435156 5.726846 5.396893 10.189279 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967985 8.999657 8.949207 7.849428 6.649566 27 C 8.626983 9.520589 9.268618 8.057427 6.989171 28 C 10.013280 10.904893 10.627496 9.395519 8.354358 29 C 10.780198 11.772948 11.622259 10.444065 9.319512 30 C 10.267452 11.363562 11.376866 10.291347 9.073673 31 C 8.911884 10.034643 10.110762 9.076604 7.823992 32 H 7.864973 8.296969 8.020525 7.270411 6.782709 33 H 9.012664 9.970487 10.030228 9.139673 8.091018 34 H 5.029851 5.920562 5.767980 4.661207 3.470835 35 H 6.797950 8.064096 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278856 5.290418 4.290527 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174305 8.951582 8.567896 7.305645 6.341112 42 H 11.858766 12.839055 12.658863 11.460859 10.359860 43 H 11.003293 12.152283 12.248395 11.207928 9.956685 44 H 7.008988 8.164319 8.484995 7.726778 6.498042 45 H 5.334335 6.431877 6.740046 6.042487 4.861837 46 H 6.414725 7.393659 7.255676 6.089226 4.861902 47 H 6.811127 7.960447 8.092358 7.110084 5.798263 48 H 7.818086 8.910454 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507427 5.412383 6.187781 6.973121 7.047624 33 H 3.029316 3.508547 3.876007 3.858795 3.417017 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101967 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272356 9.073399 10.446781 11.099619 10.461914 38 H 9.975272 10.539628 11.924920 12.764254 12.310572 39 H 8.075305 8.096908 9.379073 10.520102 10.510212 40 H 5.840335 6.067450 7.410482 8.422191 8.265178 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977529 4.907887 4.960288 4.030875 45 H 3.453172 4.465109 5.683951 6.108609 5.413788 46 H 3.330039 3.685504 4.786104 5.491262 5.257751 47 H 4.009215 4.748966 5.679628 6.002486 5.433571 48 H 2.665095 3.207625 3.966954 4.283557 3.885968 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966111 4.162843 0.000000 34 H 4.428293 4.985355 4.936089 0.000000 35 H 2.822180 7.099967 4.713906 3.478382 0.000000 36 H 7.829332 8.731704 8.488279 5.171523 5.219350 37 H 9.082459 8.325349 9.186792 5.558731 6.815426 38 H 10.966864 9.045848 10.806701 6.942821 8.936760 39 H 9.374327 7.323542 9.420936 4.961555 8.060678 40 H 7.073802 6.435459 7.515647 2.703090 5.604246 41 H 3.371247 5.057700 4.093747 3.176217 4.531421 42 H 3.392062 7.730247 4.620848 6.934221 6.071495 43 H 2.137771 7.852083 3.940472 6.552810 4.572805 44 H 2.797304 5.163314 2.684335 3.641834 2.564977 45 H 4.096395 4.613536 3.793062 2.552806 3.055604 46 H 4.260120 7.310129 6.158561 2.615639 3.063795 47 H 4.433353 8.529829 6.745896 3.862468 2.517341 48 H 3.079646 7.765019 5.621518 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324858 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757345 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732030 9.991635 7.243308 5.377526 42 H 11.087154 12.184143 13.834843 11.494663 9.442914 43 H 9.714900 11.114552 13.068588 11.478567 9.188271 44 H 5.966022 7.011580 8.965278 8.253403 6.074690 45 H 4.771265 5.428258 7.243928 6.627379 4.575198 46 H 5.814010 6.860878 8.424757 6.308682 3.967766 47 H 5.432703 7.011867 8.900498 7.515370 5.117014 48 H 6.732084 8.111647 9.907446 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465558 5.956900 4.509777 0.000000 45 H 4.539673 7.164235 6.067641 1.773169 0.000000 46 H 3.523852 6.455180 6.092782 4.758805 4.400523 47 H 4.916988 6.925736 6.014432 4.911436 4.844900 48 H 3.563081 5.188444 4.586215 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8679769383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8135706238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000017 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2770 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2428 95. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000209 -0.000003006 -0.000001876 2 9 -0.000000585 -0.000001542 -0.000000942 3 9 0.000002066 0.000002639 0.000001333 4 8 0.000000618 0.000000743 0.000000326 5 7 -0.000001970 0.000000603 0.000000762 6 7 -0.000002311 0.000001519 0.000001499 7 7 -0.000002867 0.000002143 0.000001942 8 7 0.000000516 -0.000000882 -0.000000610 9 7 0.000000140 0.000001962 0.000001251 10 6 -0.000002708 0.000002253 0.000001806 11 6 -0.000002344 0.000001243 0.000001098 12 6 -0.000001415 -0.000000275 0.000000080 13 6 0.000000066 -0.000000223 -0.000000070 14 6 0.000000793 -0.000001297 -0.000000991 15 6 0.000002283 -0.000001183 -0.000001191 16 6 0.000000333 -0.000001605 -0.000001110 17 6 -0.000000304 -0.000002558 -0.000001525 18 6 -0.000000031 -0.000001416 -0.000000862 19 6 0.000000147 0.000001361 0.000000904 20 6 0.000000018 -0.000000672 -0.000000488 21 6 -0.000000692 -0.000001077 -0.000000527 22 6 -0.000000816 -0.000000318 -0.000000096 23 6 0.000000134 0.000000671 0.000000411 24 6 0.000000815 0.000001099 0.000000485 25 6 0.000000739 0.000000446 0.000000116 26 6 0.000000588 0.000000120 0.000000022 27 6 0.000001125 0.000001251 0.000000631 28 6 0.000001532 0.000001580 0.000000660 29 6 0.000001112 0.000000851 0.000000393 30 6 0.000000416 -0.000000202 -0.000000209 31 6 0.000000215 -0.000000544 -0.000000457 32 1 -0.000003028 0.000003036 0.000002496 33 1 -0.000002298 0.000000687 0.000000852 34 1 0.000000493 0.000000511 0.000000109 35 1 0.000000380 -0.000002000 -0.000001315 36 1 -0.000000721 -0.000003136 -0.000001904 37 1 -0.000001288 -0.000001911 -0.000000969 38 1 -0.000001235 -0.000000698 -0.000000204 39 1 0.000001393 0.000001931 0.000000974 40 1 0.000001341 0.000000701 0.000000223 41 1 0.000001467 0.000001835 0.000000928 42 1 0.000001370 0.000001143 0.000000481 43 1 0.000000162 -0.000000813 -0.000000546 44 1 -0.000001792 -0.000001026 -0.000000255 45 1 -0.000001700 -0.000000646 -0.000000093 46 1 0.000002722 -0.000000430 -0.000000752 47 1 0.000002734 -0.000001913 -0.000001712 48 1 0.000002596 -0.000000957 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001346 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 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= -1.41D-11 DEPred=-5.54D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.75951408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61887 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 -0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 -0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.216669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984250 6.706262 2 9 0 -2.014386 10.796720 2.824218 3 9 0 2.463632 9.476467 0.054190 4 8 0 1.049205 8.394200 4.507266 5 7 0 1.083067 11.159942 5.095573 6 7 0 2.108603 10.875456 5.924753 7 7 0 2.701064 12.489796 4.454102 8 7 0 -0.529424 7.361502 6.476581 9 7 0 3.815003 4.264355 11.912642 10 6 0 3.051117 11.699777 5.501929 11 6 0 1.454279 12.114821 4.224516 12 6 0 -0.144479 10.404089 5.144576 13 6 0 -0.084110 9.167655 4.204791 14 6 0 -1.387659 8.321991 4.372564 15 6 0 -1.376611 7.099727 3.447346 16 6 0 -1.519675 7.874211 5.800050 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035729 7.764611 19 6 0 3.016112 4.736564 11.211094 20 6 0 0.111776 6.450666 8.664173 21 6 0 -0.089855 6.417345 10.052412 22 6 0 0.857276 5.852915 10.892011 23 6 0 2.034552 5.316111 10.349396 24 6 0 2.251887 5.351131 8.964619 25 6 0 1.295179 5.914869 8.134209 26 6 0 0.062800 9.644540 2.768813 27 6 0 1.203586 9.323562 2.033320 28 6 0 1.350481 9.800570 0.738706 29 6 0 0.394064 10.599758 0.128398 30 6 0 -0.749453 10.926330 0.851612 31 6 0 -0.894097 10.448236 2.145015 32 1 0 4.024325 11.735881 5.972636 33 1 0 0.793124 12.501559 3.462189 34 1 0 0.850101 7.942043 5.352279 35 1 0 -2.242517 8.956703 4.125367 36 1 0 -2.739550 7.104383 8.979590 37 1 0 -0.985689 6.851894 10.484633 38 1 0 0.697490 5.832477 11.965094 39 1 0 3.163871 4.934766 8.549109 40 1 0 1.454603 5.937129 7.061525 41 1 0 1.972566 8.706200 2.480960 42 1 0 0.543258 10.955752 -0.885252 43 1 0 -1.529949 11.547876 0.425552 44 1 0 -0.974894 11.057112 4.874057 45 1 0 -0.276501 10.078920 6.177712 46 1 0 -0.498334 6.482904 3.651044 47 1 0 -2.273695 6.494704 3.601348 48 1 0 -1.346463 7.412724 2.400444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893132 0.000000 3 F 8.733749 5.428515 0.000000 4 O 4.622000 4.241503 4.796019 0.000000 5 N 5.414208 3.858135 5.491410 2.827823 0.000000 6 N 5.917871 5.159317 6.045388 3.047659 1.349146 7 N 7.604108 5.268634 5.338141 4.416489 2.190414 8 N 2.553794 5.229301 7.394495 2.727037 4.351489 9 N 9.344855 12.619550 13.023640 8.918792 10.073977 10 C 7.198372 5.800429 5.913214 3.990470 2.080810 11 C 6.559023 3.966089 5.036996 3.753273 1.344743 12 C 4.052472 3.005790 5.794373 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900306 2.441652 3.831605 15 C 3.744804 3.803000 5.648882 2.946807 5.025138 16 C 1.735294 4.200164 7.172787 2.922469 4.250481 17 C 1.714943 6.302275 9.520392 4.940308 5.874667 18 C 2.541743 6.310381 8.754560 4.026057 5.293264 19 C 8.184123 11.505263 12.134596 7.885957 9.077226 20 C 3.979970 7.583787 9.424358 4.683586 5.987954 21 C 4.700469 8.667730 10.763037 5.996170 6.959758 22 C 6.075080 9.888222 11.539882 6.874586 7.862201 23 C 6.759611 10.151812 11.112333 6.676528 7.915702 24 C 6.290314 9.249868 9.821353 5.529440 7.076577 25 C 4.973015 7.936101 8.907130 4.400261 6.065401 26 C 5.254804 2.375982 3.627868 2.357661 2.958242 27 C 6.423555 3.626439 2.351181 2.647255 3.572703 28 C 7.602491 4.082157 1.346369 4.033694 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045925 30 C 6.926562 2.346919 3.614125 4.796943 4.628597 31 C 5.593916 1.355657 4.073110 3.684525 3.622361 32 H 7.993135 6.874634 6.524470 4.708023 3.122810 33 H 6.729294 3.345983 4.853477 4.245959 2.133530 34 H 4.077171 4.769230 5.746972 0.978843 3.236517 35 H 2.858949 2.265104 6.244396 3.361204 4.105493 36 H 2.451056 7.214418 10.600125 6.001664 6.793052 37 H 4.426902 8.677662 11.295146 6.499878 7.202846 38 H 6.776670 10.749586 12.580444 7.893372 8.701774 39 H 7.115666 9.692845 9.658211 5.725032 7.416837 40 H 4.911202 7.321495 7.915036 3.567321 5.592922 41 H 6.561676 4.514852 2.593004 2.248524 3.694355 42 H 8.887259 4.508549 2.599744 5.991393 6.008607 43 H 7.368476 2.559788 4.514127 5.766984 5.365393 44 H 4.108784 2.313047 6.128051 3.364909 2.072402 45 H 3.472708 3.844659 6.735636 2.717751 2.046474 46 H 4.221847 4.646619 5.538233 2.604044 5.144141 47 H 3.518546 4.379329 6.626878 3.933248 5.938435 48 H 4.646060 3.475218 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389513 0.000000 9 N 9.081480 11.159237 7.616898 0.000000 10 C 1.321597 1.358164 5.708840 9.847145 0.000000 11 C 2.203400 1.322040 5.621469 11.238778 2.086609 12 C 2.430481 3.595003 3.343614 9.958943 3.466748 13 C 3.268462 4.342346 2.936243 9.932593 4.233658 14 C 4.599274 5.839085 2.466981 10.019226 5.691015 15 C 5.704418 6.833289 3.156345 10.327315 6.707201 16 C 4.710353 6.397644 1.304286 8.879957 5.967913 17 C 5.995939 8.001185 2.305011 7.760186 7.316406 18 C 5.206648 7.320442 1.376170 6.856126 6.510838 19 C 8.151991 10.289257 6.471223 1.163349 9.004561 20 C 5.574093 7.803859 2.454857 5.389471 6.796521 21 C 6.461079 8.718083 3.724409 4.831536 7.647006 22 C 7.173938 9.428384 4.867730 3.509040 8.249347 23 C 7.105580 9.309162 5.075066 2.592284 8.079761 24 C 6.307098 8.456185 4.238823 3.509310 7.275596 25 C 5.490972 7.664814 2.858261 4.832212 6.593738 26 C 3.957324 4.230380 4.394375 11.253223 4.541361 27 C 4.286103 4.257660 5.157089 11.402460 4.592496 28 C 5.350253 4.781232 6.512011 12.711427 5.402540 29 C 6.050899 5.254161 7.185997 13.809728 6.094654 30 C 5.823043 5.227660 6.663083 13.695348 6.055411 31 C 4.846148 4.735508 5.331358 12.482891 5.329160 32 H 2.100622 2.150663 6.334491 9.547314 1.081666 33 H 3.230931 2.150410 6.103759 12.181685 3.146732 34 H 3.242910 4.991477 1.871943 8.084207 4.357458 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859855 8.892863 3.349004 7.722093 8.169676 37 H 6.823210 9.041316 4.066000 5.637483 8.038975 38 H 7.994285 10.234707 5.828123 3.490079 9.040867 39 H 6.579713 8.605914 4.881071 3.490957 7.420472 40 H 5.109505 7.161688 2.511446 5.648274 6.179751 41 H 4.072332 4.328926 4.902362 10.586841 4.387600 42 H 6.988056 5.959708 8.262316 14.807607 6.902102 43 H 6.628153 5.917592 7.425747 14.614084 6.839506 44 H 3.262655 3.967571 4.052660 10.891572 4.125047 45 H 2.527287 4.201077 2.745479 9.134495 3.762566 46 H 5.591099 6.853015 2.959149 9.580232 6.575725 47 H 6.617683 7.836872 3.472864 10.541552 7.684961 48 H 6.028992 6.810041 4.157531 11.270975 6.880171 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324578 1.554223 0.000000 14 C 4.741740 2.544923 1.562862 0.000000 15 C 5.811119 3.913764 2.553548 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162689 4.732629 4.781311 3.914690 4.691846 18 C 6.619402 4.331685 4.226574 3.661960 4.345279 19 C 10.280577 8.883288 8.850662 8.888980 9.228018 20 C 7.320897 5.299319 5.225562 4.916104 5.463686 21 C 8.295177 6.323288 6.462114 6.129653 6.763748 22 C 9.166426 7.399304 7.522807 7.323883 7.871964 23 C 9.169151 7.597753 7.555084 7.514611 7.902886 24 C 8.297726 6.772568 6.532894 6.569572 6.831097 25 C 7.331468 5.582438 5.284258 5.209782 5.523498 26 C 3.187095 2.502824 1.520208 2.534755 3.001397 27 C 3.557431 3.558754 2.529378 3.631771 3.688133 28 C 4.185380 4.691570 3.804257 4.784196 4.697692 29 C 4.494180 5.048798 4.347016 5.135729 5.138183 30 C 4.200646 4.366723 3.844402 4.425719 4.666267 31 C 3.552000 3.092127 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157548 6.595790 7.552557 33 H 1.080664 2.847615 3.526459 4.801395 5.821320 34 H 4.364511 2.663456 1.921355 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081054 5.685929 5.840134 4.953269 5.697662 37 H 8.534688 6.468534 6.753666 6.299218 7.052492 38 H 9.997856 8.253969 8.482725 8.257848 8.857756 39 H 8.554414 7.242204 6.880395 7.045087 7.164567 40 H 6.797978 5.117176 4.578741 4.582198 4.736000 41 H 3.863588 3.802573 2.722949 3.875164 3.838182 42 H 5.318189 6.093944 5.431337 6.189489 6.109520 43 H 4.864069 5.049452 4.694523 5.099557 5.379664 44 H 2.727918 1.090509 2.193504 2.811184 4.225846 45 H 3.309904 1.091116 2.181705 2.753186 4.188166 46 H 5.988328 4.210884 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768979 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032164 2.500746 3.716799 1.403201 22 C 5.971900 4.410162 3.771768 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760027 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201890 7.933824 12.641658 9.044855 31 C 4.514005 6.830159 6.574580 11.406433 7.713092 32 H 6.758567 7.926622 7.031013 8.800475 7.105344 33 H 5.676882 7.564086 7.156316 11.192959 8.008632 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611642 2.942260 37 H 4.824478 2.746885 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882382 4.631249 2.673440 3.409762 40 H 3.766953 4.026875 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824431 10.567569 43 H 6.510081 8.765702 8.639047 13.542103 9.826072 44 H 3.359332 5.080113 4.953215 9.799769 6.063430 45 H 2.559073 3.872507 3.486172 8.044688 4.415595 46 H 2.756284 4.797772 4.168815 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596839 48 H 3.435156 5.726845 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967993 8.999664 8.949209 7.849425 6.649562 27 C 8.626988 9.520595 9.268619 8.057422 6.989165 28 C 10.013286 10.904899 10.627496 9.395514 8.354351 29 C 10.780205 11.772954 11.622260 10.444061 9.319507 30 C 10.267460 11.363570 11.376869 10.291344 9.073669 31 C 8.911892 10.034651 10.110765 9.076602 7.823989 32 H 7.864978 8.296972 8.020516 7.270388 6.782686 33 H 9.012678 9.970498 10.030226 9.139658 8.091003 34 H 5.029858 5.920569 5.767983 4.661205 3.470831 35 H 6.797952 8.064098 8.383661 7.524505 6.151330 36 H 2.940043 4.261535 5.278858 5.290421 4.290530 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174309 8.951586 8.567896 7.305638 6.341105 42 H 11.858772 12.839061 12.658864 11.460853 10.359854 43 H 11.003302 12.152291 12.248398 11.207926 9.956682 44 H 7.009001 8.164330 8.484998 7.726774 6.498037 45 H 5.334349 6.431888 6.740050 6.042482 4.861829 46 H 6.414723 7.393657 7.255677 6.089229 4.861905 47 H 6.811121 7.960442 8.092356 7.110086 5.798267 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507437 5.412399 6.187801 6.973140 7.047639 33 H 3.029307 3.508534 3.875997 3.858790 3.417017 34 H 3.192590 3.612345 4.998955 5.878805 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101968 36 H 7.271817 8.289979 9.586967 10.019022 9.199554 37 H 8.272368 9.073409 10.446792 11.099631 10.461927 38 H 9.975281 10.539637 11.924929 12.764263 12.310583 39 H 8.075298 8.096898 9.379063 10.520093 10.510205 40 H 5.840324 6.067436 7.410469 8.422180 8.265168 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408540 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739382 3.977531 4.907890 4.960292 4.030879 45 H 3.453172 4.465110 5.683954 6.108611 5.413790 46 H 3.330038 3.685499 4.786098 5.491257 5.257748 47 H 4.009214 4.748962 5.679623 6.002483 5.433569 48 H 2.665094 3.207621 3.966950 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363929 0.000000 33 H 2.966109 4.162843 0.000000 34 H 4.428292 4.985353 4.936079 0.000000 35 H 2.822181 7.099968 4.713909 3.478381 0.000000 36 H 7.829334 8.731698 8.488287 5.171523 5.219350 37 H 9.082472 8.325364 9.186817 5.558741 6.815430 38 H 10.966875 9.045859 10.806720 6.942830 8.936764 39 H 9.374321 7.323508 9.420911 4.961549 8.060676 40 H 7.073794 6.435424 7.515619 2.703077 5.604244 41 H 3.371247 5.057715 4.093733 3.176214 4.531419 42 H 3.392061 7.730269 4.620844 6.934219 6.071495 43 H 2.137771 7.852098 3.940475 6.552809 4.572807 44 H 2.797307 5.163312 2.684342 3.641834 2.564980 45 H 4.096397 4.613532 3.793065 2.552805 3.055603 46 H 4.260119 7.310131 6.158551 2.615639 3.063795 47 H 4.433353 8.529830 6.745892 3.862467 2.517341 48 H 3.079645 7.765025 5.621511 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304200 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732039 9.991642 7.243297 5.377511 42 H 11.087155 12.184154 13.834853 11.494654 9.442902 43 H 9.714903 11.114565 13.068600 11.478561 9.188263 44 H 5.966027 7.011600 8.965293 8.253394 6.074677 45 H 4.771269 5.428279 7.243945 6.627368 4.575181 46 H 5.814008 6.860875 8.424754 6.308686 3.967772 47 H 5.432699 7.011858 8.900491 7.515376 5.117023 48 H 6.732082 8.111646 9.907445 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465559 5.956904 4.509781 0.000000 45 H 4.539674 7.164238 6.067644 1.773169 0.000000 46 H 3.523846 6.455174 6.092781 4.758808 4.400522 47 H 4.916983 6.925732 6.014432 4.911439 4.844899 48 H 3.563077 5.188439 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676857914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132795006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 2 cycles NFock= 2 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 -0.000000265 -0.000003011 -0.000001880 2 9 -0.000000519 -0.000001601 -0.000000859 3 9 0.000002161 0.000002625 0.000001264 4 8 0.000000600 0.000000762 0.000000439 5 7 -0.000002095 0.000000630 0.000001037 6 7 -0.000002276 0.000001430 0.000001023 7 7 -0.000002558 0.000002203 0.000001933 8 7 0.000000257 -0.000000840 -0.000000751 9 7 0.000000099 0.000001981 0.000001199 10 6 -0.000002754 0.000002362 0.000002034 11 6 -0.000002511 0.000000992 0.000001197 12 6 -0.000001381 -0.000000402 -0.000000017 13 6 0.000000147 -0.000000095 -0.000000222 14 6 0.000000740 -0.000001274 -0.000000932 15 6 0.000002307 -0.000001097 -0.000001093 16 6 0.000000561 -0.000001712 -0.000001038 17 6 -0.000000444 -0.000002548 -0.000001542 18 6 0.000000103 -0.000001353 -0.000000985 19 6 0.000000152 0.000001377 0.000000921 20 6 0.000000059 -0.000000705 -0.000000355 21 6 -0.000000729 -0.000001027 -0.000000614 22 6 -0.000000650 -0.000000391 -0.000000116 23 6 0.000000065 0.000000696 0.000000454 24 6 0.000000784 0.000001091 0.000000500 25 6 0.000000746 0.000000398 0.000000098 26 6 0.000000403 0.000000221 0.000000065 27 6 0.000001160 0.000001282 0.000000595 28 6 0.000001416 0.000001598 0.000000784 29 6 0.000001112 0.000000884 0.000000324 30 6 0.000000467 -0.000000223 -0.000000211 31 6 0.000000299 -0.000000606 -0.000000387 32 1 -0.000002987 0.000003064 0.000002468 33 1 -0.000002337 0.000000742 0.000000801 34 1 0.000000623 0.000000403 0.000000242 35 1 0.000000334 -0.000001984 -0.000001333 36 1 -0.000000684 -0.000003153 -0.000001854 37 1 -0.000001283 -0.000001873 -0.000000969 38 1 -0.000001221 -0.000000674 -0.000000198 39 1 0.000001374 0.000001910 0.000000990 40 1 0.000001317 0.000000700 0.000000225 41 1 0.000001456 0.000001848 0.000000898 42 1 0.000001365 0.000001149 0.000000488 43 1 0.000000152 -0.000000814 -0.000000546 44 1 -0.000001858 -0.000001024 -0.000000360 45 1 -0.000001708 -0.000000596 -0.000000134 46 1 0.000002688 -0.000000429 -0.000000776 47 1 0.000002721 -0.000001948 -0.000001731 48 1 0.000002595 -0.000000970 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001346 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 0.000000042 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= 4.18D-11 DEPred=-4.22D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.40767520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61887 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.732871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706259 2 9 0 -2.014387 10.796715 2.824219 3 9 0 2.463640 9.476482 0.054195 4 8 0 1.049205 8.394195 4.507266 5 7 0 1.083064 11.159939 5.095575 6 7 0 2.108605 10.875446 5.924746 7 7 0 2.701056 12.489801 4.454106 8 7 0 -0.529425 7.361497 6.476578 9 7 0 3.815005 4.264361 11.912642 10 6 0 3.051115 11.699774 5.501925 11 6 0 1.454270 12.114826 4.224524 12 6 0 -0.144481 10.404084 5.144577 13 6 0 -0.084110 9.167651 4.204790 14 6 0 -1.387660 8.321986 4.372561 15 6 0 -1.376609 7.099723 3.447343 16 6 0 -1.519677 7.874205 5.800047 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016113 4.736569 11.211094 20 6 0 0.111775 6.450665 8.664172 21 6 0 -0.089845 6.417366 10.052412 22 6 0 0.857285 5.852938 10.892012 23 6 0 2.034552 5.316114 10.349396 24 6 0 2.251877 5.351113 8.964617 25 6 0 1.295169 5.914849 8.134206 26 6 0 0.062802 9.644539 2.768814 27 6 0 1.203590 9.323566 2.033322 28 6 0 1.350486 9.800579 0.738711 29 6 0 0.394069 10.599767 0.128403 30 6 0 -0.749451 10.926333 0.851616 31 6 0 -0.894096 10.448235 2.145016 32 1 0 4.024325 11.735875 5.972627 33 1 0 0.793111 12.501570 3.462203 34 1 0 0.850101 7.942038 5.352279 35 1 0 -2.242518 8.956698 4.125364 36 1 0 -2.739549 7.104383 8.979590 37 1 0 -0.985671 6.851931 10.484633 38 1 0 0.697508 5.832517 11.965097 39 1 0 3.163854 4.934732 8.549106 40 1 0 1.454585 5.937093 7.061520 41 1 0 1.972571 8.706205 2.480961 42 1 0 0.543264 10.955765 -0.885246 43 1 0 -1.529948 11.547879 0.425557 44 1 0 -0.974897 11.057105 4.874056 45 1 0 -0.276504 10.078915 6.177712 46 1 0 -0.498333 6.482899 3.651041 47 1 0 -2.273694 6.494699 3.601343 48 1 0 -1.346460 7.412721 2.400441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893128 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796020 0.000000 5 N 5.414205 3.858133 5.491404 2.827824 0.000000 6 N 5.917871 5.159314 6.045371 3.047652 1.349146 7 N 7.604105 5.268631 5.338134 4.416495 2.190414 8 N 2.553794 5.229298 7.394497 2.727036 4.351488 9 N 9.344855 12.619544 13.023638 8.918788 10.073971 10 C 7.198371 5.800426 5.913199 3.990469 2.080810 11 C 6.559018 3.966087 5.036996 3.753280 1.344743 12 C 4.052468 3.005789 5.794370 2.422953 1.442423 13 C 4.016678 2.878506 4.879943 1.405037 2.474874 14 C 2.853982 2.985705 5.900309 2.441653 3.831605 15 C 3.744806 3.802998 5.648889 2.946807 5.025138 16 C 1.735294 4.200161 7.172790 2.922469 4.250480 17 C 1.714943 6.302270 9.520394 4.940306 5.874663 18 C 2.541743 6.310377 8.754561 4.026055 5.293260 19 C 8.184122 11.505258 12.134594 7.885953 9.077220 20 C 3.979970 7.583783 9.424358 4.683583 5.987950 21 C 4.700469 8.667718 10.763030 5.996160 6.959738 22 C 6.075080 9.888211 11.539875 6.874577 7.862183 23 C 6.759610 10.151807 11.112332 6.676524 7.915697 24 C 6.290313 9.249869 9.821361 5.529444 7.076586 25 C 4.973014 7.936103 8.907139 4.400267 6.065413 26 C 5.254804 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602492 4.082157 1.346370 4.033695 4.571831 29 C 7.848439 3.620342 2.355929 4.946534 5.045920 30 C 6.926561 2.346919 3.614125 4.796943 4.628592 31 C 5.593914 1.355657 4.073110 3.684525 3.622358 32 H 7.993135 6.874630 6.524449 4.708020 3.122810 33 H 6.729288 3.345982 4.853488 4.245971 2.133530 34 H 4.077172 4.769230 5.746974 0.978843 3.236519 35 H 2.858949 2.265102 6.244398 3.361204 4.105493 36 H 2.451057 7.214413 10.600127 6.001662 6.793046 37 H 4.426903 8.677644 11.295134 6.499863 7.202815 38 H 6.776671 10.749571 12.580432 7.893360 8.701748 39 H 7.115665 9.692850 9.658224 5.725041 7.416857 40 H 4.911200 7.321503 7.915053 3.567337 5.592949 41 H 6.561678 4.514852 2.593004 2.248525 3.694352 42 H 8.887260 4.508549 2.599745 5.991394 6.008601 43 H 7.368474 2.559788 4.514127 5.766984 5.365389 44 H 4.108780 2.313044 6.128047 3.364909 2.072401 45 H 3.472704 3.844657 6.735634 2.717752 2.046475 46 H 4.221849 4.646618 5.538241 2.604044 5.144141 47 H 3.518550 4.379326 6.626886 3.933248 5.938435 48 H 4.646062 3.475217 4.927559 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389515 0.000000 9 N 9.081473 11.159234 7.616897 0.000000 10 C 1.321597 1.358164 5.708841 9.847141 0.000000 11 C 2.203400 1.322040 5.621471 11.238774 2.086609 12 C 2.430482 3.595003 3.343612 9.958937 3.466748 13 C 3.268457 4.342348 2.936242 9.932589 4.233656 14 C 4.599272 5.839086 2.466980 10.019225 5.691014 15 C 5.704413 6.833291 3.156344 10.327315 6.707199 16 C 4.710353 6.397645 1.304286 8.879956 5.967914 17 C 5.995937 8.001181 2.305011 7.760186 7.316404 18 C 5.206646 7.320441 1.376170 6.856125 6.510836 19 C 8.151985 10.289254 6.471223 1.163349 9.004557 20 C 5.574089 7.803857 2.454857 5.389471 6.796519 21 C 6.461060 8.718064 3.724407 4.831536 7.646987 22 C 7.173920 9.428365 4.867728 3.509041 8.249328 23 C 7.105574 9.309160 5.075066 2.592284 8.079758 24 C 6.307108 8.456201 4.238824 3.509309 7.275611 25 C 5.490985 7.664832 2.858262 4.832212 6.593755 26 C 3.957315 4.230379 4.394374 11.253219 4.541355 27 C 4.286089 4.257657 5.157090 11.402456 4.592485 28 C 5.350238 4.781226 6.512012 12.711424 5.402527 29 C 6.050886 5.254154 7.185998 13.809724 6.094642 30 C 5.823033 5.227654 6.663082 13.695344 6.055402 31 C 4.846140 4.735505 5.331356 12.482886 5.329154 32 H 2.100622 2.150663 6.334493 9.547309 1.081666 33 H 3.230931 2.150410 6.103762 12.181682 3.146733 34 H 3.242905 4.991482 1.871943 8.084203 4.357457 35 H 5.084450 6.085212 3.317764 10.924894 6.118982 36 H 6.859853 8.892857 3.349004 7.722092 8.169673 37 H 6.823180 9.041282 4.065997 5.637484 8.038943 38 H 7.994259 10.234677 5.828121 3.490079 9.040839 39 H 6.579734 8.605944 4.881073 3.490956 7.420499 40 H 5.109533 7.161723 2.511450 5.648274 6.179784 41 H 4.072317 4.328925 4.902364 10.586838 4.387589 42 H 6.988042 5.959699 8.262317 14.807603 6.902089 43 H 6.628145 5.917585 7.425746 14.614079 6.839498 44 H 3.262657 3.967569 4.052659 10.891567 4.125048 45 H 2.527291 4.201078 2.745478 9.134490 3.762569 46 H 5.591094 6.853019 2.959148 9.580233 6.575723 47 H 6.617680 7.836874 3.472865 10.541555 7.684960 48 H 6.028986 6.810042 4.157531 11.270975 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741742 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162683 4.732624 4.781309 3.914690 4.691849 18 C 6.619399 4.331681 4.226572 3.661959 4.345280 19 C 10.280573 8.883282 8.850658 8.888979 9.228019 20 C 7.320894 5.299315 5.225559 4.916103 5.463687 21 C 8.295157 6.323271 6.462104 6.129650 6.763750 22 C 9.166408 7.399289 7.522797 7.323880 7.871967 23 C 9.169148 7.597747 7.555081 7.514610 7.902887 24 C 8.297739 6.772574 6.532897 6.569573 6.831096 25 C 7.331483 5.582446 5.284263 5.209784 5.523496 26 C 3.187097 2.502822 1.520208 2.534756 3.001399 27 C 3.557434 3.558752 2.529378 3.631773 3.688138 28 C 4.185380 4.691567 3.804257 4.784198 4.697697 29 C 4.494178 5.048795 4.347016 5.135730 5.138188 30 C 4.200643 4.366720 3.844401 4.425719 4.666270 31 C 3.551999 3.092125 2.557077 3.118733 3.625107 32 H 3.131238 4.454018 5.157544 6.595789 7.552553 33 H 1.080664 2.847614 3.526466 4.801399 5.821327 34 H 4.364517 2.663457 1.921356 2.472202 3.049019 35 H 4.863111 2.745083 2.170146 1.093045 2.158209 36 H 8.081046 5.685924 5.840132 4.953269 5.697665 37 H 8.534655 6.468508 6.753651 6.299213 7.052496 38 H 9.997828 8.253948 8.482712 8.257844 8.857760 39 H 8.554439 7.242217 6.880403 7.045090 7.164564 40 H 6.798009 5.117195 4.578754 4.582201 4.735995 41 H 3.863592 3.802571 2.722950 3.875167 3.838187 42 H 5.318186 6.093940 5.431337 6.189491 6.109525 43 H 4.864066 5.049449 4.694522 5.099557 5.379665 44 H 2.727914 1.090509 2.193503 2.811182 4.225844 45 H 3.309903 1.091116 2.181705 2.753186 4.188166 46 H 5.988333 4.210884 2.772384 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768983 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692782 0.000000 20 C 3.590447 2.535616 1.466762 4.226123 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717154 1.402991 26 C 3.850544 6.217397 5.715610 10.202073 6.705108 27 C 4.868783 7.214311 6.515926 10.419082 7.308474 28 C 6.129101 8.515566 7.875227 11.751141 8.693058 29 C 6.577132 8.977056 8.523975 12.809303 9.494951 30 C 5.864785 8.201888 7.933822 12.641654 9.044852 31 C 4.514004 6.830156 6.574577 11.406429 7.713088 32 H 6.758568 7.926621 7.031013 8.800472 7.105343 33 H 5.676883 7.564079 7.156313 11.192956 8.008629 34 H 2.412663 4.131634 3.108424 7.020851 3.706475 35 H 2.121050 4.272443 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611641 2.942258 37 H 4.824474 2.746888 2.727970 4.584406 2.163211 38 H 6.862379 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110275 6.236283 9.646875 6.839745 42 H 7.644925 10.048575 9.603940 13.824428 10.567568 43 H 6.510079 8.765699 8.639044 13.542098 9.826069 44 H 3.359330 5.080108 4.953211 9.799764 6.063425 45 H 2.559073 3.872501 3.486167 8.044682 4.415591 46 H 2.756284 4.797774 4.168816 8.517946 5.050223 47 H 2.702939 4.532680 4.420994 9.432995 5.596843 48 H 3.435156 5.726847 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967983 8.999655 8.949206 7.849429 6.649567 27 C 8.626980 9.520587 9.268617 8.057428 6.989172 28 C 10.013278 10.904891 10.627495 9.395519 8.354358 29 C 10.780196 11.772946 11.622258 10.444066 9.319513 30 C 10.267450 11.363560 11.376865 10.291348 9.073674 31 C 8.911882 10.034641 10.110761 9.076605 7.823993 32 H 7.864960 8.296954 8.020513 7.270404 6.782703 33 H 9.012658 9.970481 10.030223 9.139671 8.091017 34 H 5.029849 5.920560 5.767979 4.661208 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151332 36 H 2.940046 4.261536 5.278856 5.290417 4.290526 37 H 1.085434 2.135518 3.390985 3.878740 3.406592 38 H 2.149497 1.085107 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174302 8.951579 8.567895 7.305645 6.341113 42 H 11.858763 12.839052 12.658862 11.460859 10.359860 43 H 11.003291 12.152281 12.248394 11.207929 9.956685 44 H 7.008985 8.164316 8.484993 7.726779 6.498044 45 H 5.334331 6.431873 6.740045 6.042488 4.861838 46 H 6.414726 7.393660 7.255678 6.089227 4.861903 47 H 6.811129 7.960449 8.092359 7.110084 5.798263 48 H 7.818087 8.910455 8.888920 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507429 5.412385 6.187784 6.973125 7.047627 33 H 3.029317 3.508547 3.876007 3.858797 3.417021 34 H 3.192591 3.612346 4.998957 5.878807 5.632100 35 H 2.761856 4.048072 5.009115 5.062308 4.101968 36 H 7.271815 8.289979 9.586968 10.019021 9.199552 37 H 8.272353 9.073395 10.446778 11.099616 10.461911 38 H 9.975268 10.539625 11.924917 12.764250 12.310569 39 H 8.075307 8.096909 9.379074 10.520103 10.510214 40 H 5.840337 6.067452 7.410484 8.422193 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907886 4.960287 4.030874 45 H 3.453171 4.465109 5.683951 6.108609 5.413787 46 H 3.330039 3.685505 4.786105 5.491262 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433571 48 H 2.665095 3.207626 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363921 0.000000 33 H 2.966114 4.162843 0.000000 34 H 4.428293 4.985352 4.936088 0.000000 35 H 2.822180 7.099967 4.713909 3.478382 0.000000 36 H 7.829332 8.731697 8.488278 5.171522 5.219350 37 H 9.082455 8.325333 9.186784 5.558728 6.815424 38 H 10.966861 9.045830 10.806693 6.942819 8.936759 39 H 9.374328 7.323538 9.420936 4.961557 8.060679 40 H 7.073805 6.435458 7.515649 2.703093 5.604248 41 H 3.371247 5.057700 4.093746 3.176217 4.531421 42 H 3.392061 7.730251 4.620850 6.934220 6.071496 43 H 2.137771 7.852088 3.940476 6.552810 4.572806 44 H 2.797304 5.163314 2.684335 3.641834 2.564978 45 H 4.096395 4.613536 3.793062 2.552807 3.055603 46 H 4.260120 7.310127 6.158561 2.615640 3.063795 47 H 4.433353 8.529828 6.745898 3.862469 2.517341 48 H 3.079646 7.765019 5.621520 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324860 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732027 9.991631 7.243310 5.377528 42 H 11.087154 12.184139 13.834839 11.494665 9.442916 43 H 9.714900 11.114548 13.068585 11.478569 9.188273 44 H 5.966022 7.011575 8.965273 8.253406 6.074694 45 H 4.771263 5.428251 7.243923 6.627382 4.575202 46 H 5.814011 6.860880 8.424759 6.308682 3.967766 47 H 5.432705 7.011869 8.900501 7.515370 5.117013 48 H 6.732085 8.111647 9.907447 8.018070 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956899 4.509776 0.000000 45 H 4.539674 7.164235 6.067641 1.773169 0.000000 46 H 3.523853 6.455180 6.092782 4.758806 4.400523 47 H 4.916988 6.925737 6.014433 4.911437 4.844899 48 H 3.563082 5.188445 4.586215 4.420223 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680969398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136906259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000019 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2836 2429. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000153 -0.000003028 -0.000001854 2 9 -0.000000535 -0.000001560 -0.000000957 3 9 0.000002052 0.000002637 0.000001343 4 8 0.000000679 0.000000739 0.000000286 5 7 -0.000001991 0.000000778 0.000000563 6 7 -0.000002185 0.000001403 0.000001702 7 7 -0.000003121 0.000002055 0.000001902 8 7 0.000000672 -0.000000950 -0.000000541 9 7 0.000000146 0.000001957 0.000001257 10 6 -0.000002677 0.000002297 0.000001781 11 6 -0.000002214 0.000001333 0.000001031 12 6 -0.000001471 -0.000000312 0.000000065 13 6 0.000000095 -0.000000265 -0.000000014 14 6 0.000000798 -0.000001312 -0.000001013 15 6 0.000002276 -0.000001192 -0.000001197 16 6 0.000000129 -0.000001514 -0.000001188 17 6 -0.000000270 -0.000002541 -0.000001598 18 6 -0.000000138 -0.000001430 -0.000000713 19 6 0.000000063 0.000001411 0.000000826 20 6 0.000000001 -0.000000650 -0.000000532 21 6 -0.000000648 -0.000001104 -0.000000475 22 6 -0.000000712 -0.000000373 -0.000000139 23 6 0.000000092 0.000000695 0.000000391 24 6 0.000000817 0.000001091 0.000000612 25 6 0.000000789 0.000000418 0.000000155 26 6 0.000000613 0.000000128 0.000000013 27 6 0.000001224 0.000001232 0.000000556 28 6 0.000001501 0.000001584 0.000000687 29 6 0.000001152 0.000000827 0.000000390 30 6 0.000000436 -0.000000199 -0.000000241 31 6 0.000000039 -0.000000458 -0.000000416 32 1 -0.000003035 0.000003028 0.000002509 33 1 -0.000002243 0.000000635 0.000000927 34 1 0.000000458 0.000000511 0.000000134 35 1 0.000000374 -0.000001975 -0.000001320 36 1 -0.000000708 -0.000003136 -0.000001926 37 1 -0.000001315 -0.000001912 -0.000000966 38 1 -0.000001243 -0.000000707 -0.000000238 39 1 0.000001378 0.000001952 0.000000975 40 1 0.000001350 0.000000714 0.000000183 41 1 0.000001455 0.000001841 0.000000929 42 1 0.000001365 0.000001140 0.000000488 43 1 0.000000159 -0.000000814 -0.000000540 44 1 -0.000001813 -0.000001016 -0.000000277 45 1 -0.000001712 -0.000000674 -0.000000029 46 1 0.000002740 -0.000000435 -0.000000744 47 1 0.000002732 -0.000001904 -0.000001704 48 1 0.000002597 -0.000000943 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001348 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 0.000000054 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= -2.73D-11 DEPred=-5.73D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.22283453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 -0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 -0.00000 0.00000 0.00000 0.00000 2.25109 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91674 0.00000 0.00000 -0.00000 -0.00000 1.91674 A22 1.93029 -0.00000 0.00000 -0.00000 -0.00000 1.93029 A23 1.87349 -0.00000 0.00000 -0.00000 -0.00000 1.87349 A24 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A25 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A26 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93023 A27 1.93973 -0.00000 0.00000 0.00000 0.00000 1.93973 A28 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91406 -0.00000 0.00000 -0.00000 -0.00000 1.91406 A31 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A32 1.89582 -0.00000 0.00000 -0.00000 -0.00000 1.89582 A33 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A34 1.92880 -0.00000 0.00000 -0.00000 -0.00000 1.92880 A35 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 0.00000 0.00000 0.00000 0.00000 1.89765 A37 1.89451 0.00000 0.00000 0.00000 0.00000 1.89451 A38 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.15580 0.00000 0.00000 -0.00000 -0.00000 2.15580 A41 2.14536 0.00000 0.00000 0.00000 0.00000 2.14536 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A44 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A47 2.20895 0.00000 0.00000 0.00000 0.00000 2.20895 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07813 -0.00000 0.00000 -0.00000 -0.00000 2.07813 A51 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A52 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 A53 2.07814 -0.00000 0.00000 -0.00000 -0.00000 2.07814 A54 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 A55 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A56 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A57 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A58 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A59 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A60 2.08824 -0.00000 0.00000 0.00000 0.00000 2.08824 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08253 0.00000 0.00000 0.00000 0.00000 2.08253 A65 2.09345 -0.00000 0.00000 -0.00000 -0.00000 2.09345 A66 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.13671 0.00000 0.00000 0.00000 0.00000 2.13671 A68 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.13572 0.00000 0.00000 -0.00000 -0.00000 2.13572 A75 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A76 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A77 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11950 A78 2.08233 0.00000 0.00000 -0.00000 -0.00000 2.08233 A79 2.11930 0.00000 0.00000 -0.00000 -0.00000 2.11930 A80 2.08156 -0.00000 0.00000 0.00000 0.00000 2.08156 A81 2.08326 0.00000 0.00000 0.00000 0.00000 2.08326 A82 2.05437 -0.00000 0.00000 -0.00000 -0.00000 2.05437 A83 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14206 -0.00000 0.00000 -0.00000 -0.00000 3.14206 D1 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D2 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D3 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D4 -3.10983 0.00000 0.00000 -0.00000 -0.00000 -3.10983 D5 1.28372 0.00000 0.00000 0.00000 0.00000 1.28372 D6 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D7 -2.93384 0.00000 0.00000 0.00000 0.00000 -2.93384 D8 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D9 3.06137 -0.00000 0.00000 -0.00000 -0.00000 3.06137 D10 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 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0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.052182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995451 7.984252 6.706263 2 9 0 -2.014386 10.796722 2.824218 3 9 0 2.463629 9.476462 0.054188 4 8 0 1.049205 8.394201 4.507267 5 7 0 1.083069 11.159943 5.095572 6 7 0 2.108603 10.875459 5.924754 7 7 0 2.701067 12.489795 4.454100 8 7 0 -0.529423 7.361504 6.476582 9 7 0 3.815003 4.264353 11.912642 10 6 0 3.051118 11.699779 5.501930 11 6 0 1.454282 12.114820 4.224513 12 6 0 -0.144478 10.404091 5.144576 13 6 0 -0.084110 9.167657 4.204791 14 6 0 -1.387659 8.321993 4.372565 15 6 0 -1.376611 7.099728 3.447348 16 6 0 -1.519675 7.874213 5.800051 17 6 0 -2.201419 7.296701 8.061923 18 6 0 -0.888163 7.035730 7.764612 19 6 0 3.016112 4.736563 11.211093 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089858 6.417337 10.052412 22 6 0 0.857272 5.852906 10.892010 23 6 0 2.034552 5.316110 10.349396 24 6 0 2.251891 5.351139 8.964620 25 6 0 1.295182 5.914876 8.134210 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203585 9.323560 2.033319 28 6 0 1.350479 9.800567 0.738705 29 6 0 0.394062 10.599755 0.128396 30 6 0 -0.749454 10.926329 0.851611 31 6 0 -0.894097 10.448236 2.145014 32 1 0 4.024325 11.735883 5.972638 33 1 0 0.793129 12.501556 3.462184 34 1 0 0.850100 7.942045 5.352279 35 1 0 -2.242517 8.956705 4.125368 36 1 0 -2.739551 7.104383 8.979591 37 1 0 -0.985696 6.851879 10.484633 38 1 0 0.697483 5.832462 11.965093 39 1 0 3.163878 4.934779 8.549110 40 1 0 1.454610 5.937143 7.061527 41 1 0 1.972565 8.706198 2.480959 42 1 0 0.543256 10.955748 -0.885255 43 1 0 -1.529950 11.547875 0.425551 44 1 0 -0.974893 11.057114 4.874057 45 1 0 -0.276500 10.078923 6.177712 46 1 0 -0.498335 6.482905 3.651045 47 1 0 -2.273696 6.494705 3.601351 48 1 0 -1.346465 7.412725 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414209 3.858135 5.491412 2.827822 0.000000 6 N 5.917871 5.159318 6.045394 3.047660 1.349146 7 N 7.604109 5.268634 5.338143 4.416488 2.190414 8 N 2.553794 5.229302 7.394495 2.727037 4.351489 9 N 9.344855 12.619551 13.023641 8.918793 10.073980 10 C 7.198372 5.800430 5.913219 3.990470 2.080810 11 C 6.559025 3.966090 5.036995 3.753271 1.344743 12 C 4.052473 3.005791 5.794374 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900305 2.441652 3.831605 15 C 3.744803 3.803000 5.648880 2.946807 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250481 17 C 1.714943 6.302277 9.520392 4.940309 5.874669 18 C 2.541743 6.310383 8.754560 4.026057 5.293265 19 C 8.184123 11.505265 12.134596 7.885958 9.077228 20 C 3.979970 7.583789 9.424358 4.683587 5.987956 21 C 4.700469 8.667734 10.763040 5.996174 6.959765 22 C 6.075080 9.888226 11.539885 6.874589 7.862208 23 C 6.759611 10.151814 11.112333 6.676529 7.915704 24 C 6.290315 9.249867 9.821351 5.529438 7.076573 25 C 4.973016 7.936100 8.907127 4.400258 6.065396 26 C 5.254804 2.375983 3.627867 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572705 28 C 7.602490 4.082157 1.346369 4.033694 4.571838 29 C 7.848439 3.620342 2.355929 4.946533 5.045927 30 C 6.926562 2.346919 3.614125 4.796943 4.628598 31 C 5.593916 1.355657 4.073110 3.684525 3.622362 32 H 7.993135 6.874635 6.524477 4.708024 3.122810 33 H 6.729296 3.345983 4.853473 4.245955 2.133530 34 H 4.077171 4.769230 5.746972 0.978843 3.236516 35 H 2.858949 2.265105 6.244395 3.361204 4.105493 36 H 2.451055 7.214419 10.600125 6.001665 6.793054 37 H 4.426902 8.677669 11.295152 6.499883 7.202858 38 H 6.776670 10.749592 12.580448 7.893377 8.701784 39 H 7.115666 9.692842 9.658205 5.725028 7.416829 40 H 4.911203 7.321491 7.915030 3.567315 5.592912 41 H 6.561675 4.514853 2.593004 2.248523 3.694356 42 H 8.887259 4.508549 2.599744 5.991393 6.008609 43 H 7.368477 2.559787 4.514127 5.766984 5.365394 44 H 4.108785 2.313047 6.128053 3.364909 2.072402 45 H 3.472709 3.844659 6.735637 2.717750 2.046474 46 H 4.221847 4.646620 5.538230 2.604044 5.144140 47 H 3.518545 4.379329 6.626876 3.933248 5.938435 48 H 4.646059 3.475218 4.927550 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389512 0.000000 9 N 9.081482 11.159238 7.616898 0.000000 10 C 1.321597 1.358164 5.708840 9.847147 0.000000 11 C 2.203400 1.322040 5.621469 11.238779 2.086609 12 C 2.430481 3.595003 3.343614 9.958945 3.466748 13 C 3.268463 4.342346 2.936243 9.932595 4.233659 14 C 4.599275 5.839084 2.466981 10.019227 5.691015 15 C 5.704419 6.833288 3.156345 10.327314 6.707202 16 C 4.710353 6.397644 1.304286 8.879957 5.967913 17 C 5.995939 8.001187 2.305011 7.760187 7.316407 18 C 5.206649 7.320443 1.376170 6.856126 6.510838 19 C 8.151993 10.289258 6.471224 1.163349 9.004563 20 C 5.574094 7.803860 2.454857 5.389471 6.796522 21 C 6.461087 8.718091 3.724410 4.831536 7.647014 22 C 7.173945 9.428391 4.867730 3.509040 8.249354 23 C 7.105582 9.309163 5.075067 2.592284 8.079762 24 C 6.307093 8.456179 4.238822 3.509310 7.275591 25 C 5.490967 7.664808 2.858260 4.832212 6.593732 26 C 3.957327 4.230380 4.394375 11.253224 4.541363 27 C 4.286107 4.257660 5.157089 11.402461 4.592500 28 C 5.350257 4.781234 6.512011 12.711428 5.402545 29 C 6.050903 5.254163 7.185997 13.809729 6.094658 30 C 5.823046 5.227662 6.663084 13.695349 6.055414 31 C 4.846150 4.735509 5.331359 12.482892 5.329162 32 H 2.100622 2.150663 6.334491 9.547315 1.081666 33 H 3.230931 2.150410 6.103759 12.181686 3.146732 34 H 3.242911 4.991476 1.871943 8.084208 4.357457 35 H 5.084452 6.085213 3.317764 10.924896 6.118983 36 H 6.859856 8.892865 3.349004 7.722094 8.169677 37 H 6.823222 9.041329 4.066002 5.637483 8.038988 38 H 7.994296 10.234718 5.828124 3.490079 9.040879 39 H 6.579705 8.605903 4.881070 3.490957 7.420461 40 H 5.109493 7.161675 2.511445 5.648274 6.179737 41 H 4.072336 4.328926 4.902362 10.586842 4.387603 42 H 6.988060 5.959711 8.262316 14.807608 6.902107 43 H 6.628156 5.917594 7.425748 14.614085 6.839509 44 H 3.262654 3.967572 4.052661 10.891574 4.125047 45 H 2.527286 4.201077 2.745479 9.134497 3.762566 46 H 5.591100 6.853013 2.959149 9.580232 6.575725 47 H 6.617684 7.836871 3.472864 10.541551 7.684961 48 H 6.028994 6.810040 4.157532 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162691 4.732631 4.781312 3.914690 4.691846 18 C 6.619403 4.331687 4.226575 3.661960 4.345279 19 C 10.280578 8.883290 8.850663 8.888981 9.228018 20 C 7.320898 5.299321 5.225563 4.916104 5.463685 21 C 8.295185 6.323294 6.462118 6.129655 6.763747 22 C 9.166433 7.399310 7.522810 7.323884 7.871963 23 C 9.169153 7.597755 7.555085 7.514611 7.902886 24 C 8.297721 6.772566 6.532893 6.569572 6.831097 25 C 7.331462 5.582435 5.284256 5.209781 5.523498 26 C 3.187093 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691571 3.804257 4.784195 4.697690 29 C 4.494181 5.048799 4.347016 5.135728 5.138182 30 C 4.200647 4.366724 3.844402 4.425719 4.666267 31 C 3.552000 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552558 33 H 1.080664 2.847615 3.526457 4.801394 5.821317 34 H 4.364509 2.663456 1.921354 2.472199 3.049017 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081056 5.685931 5.840135 4.953269 5.697661 37 H 8.534701 6.468544 6.753672 6.299221 7.052491 38 H 9.997867 8.253978 8.482730 8.257849 8.857755 39 H 8.554405 7.242199 6.880391 7.045086 7.164567 40 H 6.797966 5.117168 4.578736 4.582196 4.736001 41 H 3.863586 3.802573 2.722949 3.875163 3.838181 42 H 5.318190 6.093945 5.431337 6.189488 6.109519 43 H 4.864070 5.049453 4.694523 5.099557 5.379663 44 H 2.727919 1.090509 2.193504 2.811184 4.225846 45 H 3.309905 1.091116 2.181704 2.753186 4.188165 46 H 5.988325 4.210884 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715613 10.202078 6.705111 27 C 4.868780 7.214311 6.515926 10.419085 7.308475 28 C 6.129099 8.515565 7.875228 11.751144 8.693059 29 C 6.577130 8.977057 8.523976 12.809307 9.494953 30 C 5.864786 8.201890 7.933825 12.641660 9.044856 31 C 4.514005 6.830160 6.574581 11.406434 7.713093 32 H 6.758566 7.926622 7.031013 8.800477 7.105345 33 H 5.676882 7.564089 7.156318 11.192961 8.008634 34 H 2.412662 4.131635 3.108427 7.020856 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746883 2.727971 4.584405 2.163212 38 H 6.862381 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882383 4.631249 2.673440 3.409763 40 H 3.766952 4.026877 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646877 6.839745 42 H 7.644924 10.048575 9.603941 13.824432 10.567569 43 H 6.510081 8.765702 8.639048 13.542104 9.826073 44 H 3.359332 5.080115 4.953217 9.799771 6.063431 45 H 2.559073 3.872509 3.486173 8.044690 4.415597 46 H 2.756284 4.797771 4.168814 8.517944 5.050221 47 H 2.702938 4.532673 4.420990 9.432991 5.596838 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967996 8.999667 8.949210 7.849423 6.649560 27 C 8.626992 9.520598 9.268619 8.057420 6.989162 28 C 10.013289 10.904902 10.627497 9.395511 8.354349 29 C 10.780209 11.772958 11.622261 10.444059 9.319504 30 C 10.267464 11.363573 11.376870 10.291343 9.073667 31 C 8.911897 10.034655 10.110767 9.076601 7.823987 32 H 7.864986 8.296979 8.020517 7.270381 6.782679 33 H 9.012685 9.970505 10.030227 9.139653 8.090997 34 H 5.029862 5.920572 5.767984 4.661204 3.470828 35 H 6.797954 8.064099 8.383661 7.524504 6.151329 36 H 2.940042 4.261534 5.278859 5.290423 4.290532 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174312 8.951589 8.567896 7.305636 6.341102 42 H 11.858776 12.839064 12.658865 11.460851 10.359851 43 H 11.003306 12.152295 12.248399 11.207924 9.956680 44 H 7.009007 8.164335 8.485000 7.726772 6.498034 45 H 5.334356 6.431894 6.740052 6.042480 4.861826 46 H 6.414721 7.393656 7.255676 6.089229 4.861906 47 H 6.811118 7.960439 8.092355 7.110087 5.798268 48 H 7.818085 8.910452 8.888919 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507439 5.412403 6.187807 6.973145 7.047642 33 H 3.029304 3.508530 3.875993 3.858788 3.417015 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271817 8.289979 9.586967 10.019022 9.199554 37 H 8.272374 9.073415 10.446797 11.099637 10.461933 38 H 9.975286 10.539642 11.924934 12.764269 12.310589 39 H 8.075294 8.096893 9.379058 10.520088 10.510201 40 H 5.840319 6.067430 7.410463 8.422174 8.265164 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907892 4.960293 4.030880 45 H 3.453173 4.465111 5.683954 6.108612 5.413791 46 H 3.330037 3.685497 4.786096 5.491255 5.257747 47 H 4.009214 4.748960 5.679622 6.002481 5.433569 48 H 2.665094 3.207620 3.966948 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363931 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985354 4.936076 0.000000 35 H 2.822181 7.099968 4.713909 3.478380 0.000000 36 H 7.829335 8.731699 8.488290 5.171524 5.219349 37 H 9.082478 8.325376 9.186830 5.558746 6.815433 38 H 10.966880 9.045871 10.806731 6.942834 8.936766 39 H 9.374317 7.323496 9.420901 4.961546 8.060675 40 H 7.073789 6.435410 7.515607 2.703071 5.604242 41 H 3.371247 5.057720 4.093728 3.176214 4.531418 42 H 3.392061 7.730274 4.620842 6.934218 6.071495 43 H 2.137771 7.852101 3.940475 6.552809 4.572807 44 H 2.797308 5.163312 2.684344 3.641834 2.564980 45 H 4.096397 4.613531 3.793066 2.552805 3.055603 46 H 4.260119 7.310131 6.158548 2.615638 3.063795 47 H 4.433353 8.529831 6.745890 3.862466 2.517341 48 H 3.079645 7.765027 5.621508 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726966 2.462532 0.000000 39 H 6.304202 4.963918 4.307886 0.000000 40 H 4.757352 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732044 9.991647 7.243293 5.377504 42 H 11.087155 12.184160 13.834858 11.494649 9.442897 43 H 9.714903 11.114572 13.068605 11.478557 9.188258 44 H 5.966029 7.011610 8.965301 8.253389 6.074670 45 H 4.771271 5.428290 7.243953 6.627363 4.575173 46 H 5.814007 6.860873 8.424752 6.308687 3.967774 47 H 5.432697 7.011853 8.900486 7.515378 5.117026 48 H 6.732081 8.111645 9.907444 8.018072 5.634629 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509782 0.000000 45 H 4.539675 7.164239 6.067645 1.773169 0.000000 46 H 3.523844 6.455172 6.092780 4.758808 4.400522 47 H 4.916982 6.925731 6.014432 4.911440 4.844898 48 H 3.563076 5.188437 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8675515755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8131452912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000026 -0.000003 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1347 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2255 856. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000002988 -0.000001951 2 9 -0.000000333 -0.000001672 -0.000000936 3 9 0.000002214 0.000002618 0.000001217 4 8 0.000000598 0.000000765 0.000000434 5 7 -0.000002038 0.000000813 0.000000899 6 7 -0.000002257 0.000001401 0.000000950 7 7 -0.000002670 0.000002311 0.000001694 8 7 0.000000205 -0.000000870 -0.000000639 9 7 0.000000113 0.000001972 0.000001208 10 6 -0.000002741 0.000002208 0.000002316 11 6 -0.000002603 0.000000869 0.000001312 12 6 -0.000001390 -0.000000421 -0.000000027 13 6 0.000000214 -0.000000035 -0.000000247 14 6 0.000000697 -0.000001284 -0.000000902 15 6 0.000002315 -0.000001096 -0.000001082 16 6 0.000000533 -0.000001722 -0.000001020 17 6 -0.000000409 -0.000002559 -0.000001572 18 6 0.000000250 -0.000001369 -0.000001053 19 6 0.000000130 0.000001393 0.000000903 20 6 0.000000020 -0.000000681 -0.000000381 21 6 -0.000000721 -0.000001028 -0.000000660 22 6 -0.000000546 -0.000000439 -0.000000127 23 6 -0.000000003 0.000000731 0.000000451 24 6 0.000000758 0.000001097 0.000000528 25 6 0.000000745 0.000000386 0.000000123 26 6 0.000000397 0.000000262 -0.000000033 27 6 0.000001154 0.000001285 0.000000616 28 6 0.000001409 0.000001556 0.000000893 29 6 0.000001115 0.000000910 0.000000253 30 6 0.000000466 -0.000000236 -0.000000182 31 6 0.000000093 -0.000000572 -0.000000174 32 1 -0.000002926 0.000003092 0.000002470 33 1 -0.000002286 0.000000727 0.000000843 34 1 0.000000647 0.000000374 0.000000285 35 1 0.000000330 -0.000001970 -0.000001345 36 1 -0.000000698 -0.000003163 -0.000001797 37 1 -0.000001302 -0.000001855 -0.000000966 38 1 -0.000001228 -0.000000666 -0.000000204 39 1 0.000001367 0.000001912 0.000000989 40 1 0.000001309 0.000000703 0.000000233 41 1 0.000001437 0.000001861 0.000000886 42 1 0.000001367 0.000001157 0.000000469 43 1 0.000000145 -0.000000806 -0.000000557 44 1 -0.000001867 -0.000001032 -0.000000393 45 1 -0.000001706 -0.000000588 -0.000000138 46 1 0.000002682 -0.000000426 -0.000000778 47 1 0.000002717 -0.000001955 -0.000001734 48 1 0.000002596 -0.000000969 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 RMS 0.000001347 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 0.000000059 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 3.55D-11 DEPred=-1.05D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.23249159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.666058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706259 2 9 0 -2.014386 10.796715 2.824221 3 9 0 2.463638 9.476481 0.054194 4 8 0 1.049206 8.394195 4.507266 5 7 0 1.083065 11.159940 5.095573 6 7 0 2.108606 10.875448 5.924744 7 7 0 2.701055 12.489803 4.454103 8 7 0 -0.529425 7.361497 6.476578 9 7 0 3.815003 4.264359 11.912644 10 6 0 3.051116 11.699776 5.501922 11 6 0 1.454269 12.114827 4.224521 12 6 0 -0.144479 10.404084 5.144577 13 6 0 -0.084109 9.167651 4.204791 14 6 0 -1.387659 8.321986 4.372562 15 6 0 -1.376609 7.099723 3.447344 16 6 0 -1.519676 7.874206 5.800048 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016111 4.736567 11.211095 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089847 6.417363 10.052413 22 6 0 0.857283 5.852934 10.892012 23 6 0 2.034551 5.316113 10.349397 24 6 0 2.251877 5.351114 8.964618 25 6 0 1.295170 5.914850 8.134207 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323566 2.033322 28 6 0 1.350485 9.800578 0.738710 29 6 0 0.394067 10.599767 0.128402 30 6 0 -0.749451 10.926333 0.851617 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024326 11.735879 5.972623 33 1 0 0.793109 12.501570 3.462202 34 1 0 0.850102 7.942038 5.352279 35 1 0 -2.242517 8.956698 4.125365 36 1 0 -2.739549 7.104383 8.979590 37 1 0 -0.985674 6.851927 10.484633 38 1 0 0.697504 5.832512 11.965097 39 1 0 3.163855 4.934734 8.549107 40 1 0 1.454587 5.937097 7.061522 41 1 0 1.972571 8.706204 2.480960 42 1 0 0.543262 10.955764 -0.885246 43 1 0 -1.529948 11.547879 0.425558 44 1 0 -0.974896 11.057105 4.874056 45 1 0 -0.276502 10.078916 6.177712 46 1 0 -0.498333 6.482900 3.651042 47 1 0 -2.273694 6.494700 3.601344 48 1 0 -1.346460 7.412721 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893127 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414206 3.858131 5.491405 2.827825 0.000000 6 N 5.917873 5.159313 6.045371 3.047653 1.349146 7 N 7.604106 5.268628 5.338134 4.416495 2.190414 8 N 2.553794 5.229297 7.394498 2.727037 4.351490 9 N 9.344855 12.619544 13.023641 8.918789 10.073975 10 C 7.198373 5.800424 5.913198 3.990470 2.080810 11 C 6.559019 3.966085 5.036996 3.753281 1.344743 12 C 4.052469 3.005788 5.794370 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900309 2.441653 3.831605 15 C 3.744806 3.802998 5.648888 2.946807 5.025138 16 C 1.735294 4.200160 7.172790 2.922469 4.250481 17 C 1.714943 6.302270 9.520394 4.940307 5.874665 18 C 2.541743 6.310376 8.754562 4.026055 5.293262 19 C 8.184122 11.505257 12.134597 7.885954 9.077224 20 C 3.979970 7.583782 9.424360 4.683584 5.987953 21 C 4.700469 8.667718 10.763033 5.996162 6.959743 22 C 6.075080 9.888211 11.539878 6.874578 7.862187 23 C 6.759610 10.151806 11.112335 6.676525 7.915700 24 C 6.290313 9.249868 9.821362 5.529444 7.076588 25 C 4.973014 7.936102 8.907140 4.400267 6.065414 26 C 5.254803 2.375982 3.627868 2.357661 2.958240 27 C 6.423556 3.626439 2.351181 2.647256 3.572699 28 C 7.602491 4.082157 1.346370 4.033695 4.571831 29 C 7.848438 3.620342 2.355929 4.946534 5.045919 30 C 6.926560 2.346919 3.614125 4.796943 4.628591 31 C 5.593913 1.355657 4.073110 3.684525 3.622357 32 H 7.993137 6.874628 6.524449 4.708021 3.122810 33 H 6.729287 3.345980 4.853488 4.245971 2.133529 34 H 4.077172 4.769230 5.746975 0.978844 3.236520 35 H 2.858949 2.265101 6.244397 3.361204 4.105492 36 H 2.451057 7.214412 10.600127 6.001663 6.793048 37 H 4.426903 8.677645 11.295136 6.499865 7.202820 38 H 6.776671 10.749571 12.580436 7.893362 8.701753 39 H 7.115665 9.692849 9.658225 5.725040 7.416857 40 H 4.911200 7.321502 7.915053 3.567336 5.592949 41 H 6.561678 4.514852 2.593004 2.248526 3.694353 42 H 8.887259 4.508549 2.599745 5.991395 6.008600 43 H 7.368473 2.559788 4.514127 5.766984 5.365387 44 H 4.108779 2.313042 6.128047 3.364909 2.072401 45 H 3.472706 3.844656 6.735634 2.717751 2.046475 46 H 4.221848 4.646618 5.538241 2.604044 5.144142 47 H 3.518549 4.379326 6.626885 3.933248 5.938435 48 H 4.646061 3.475217 4.927558 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428497 6.389517 0.000000 9 N 9.081478 11.159240 7.616897 0.000000 10 C 1.321597 1.358164 5.708843 9.847147 0.000000 11 C 2.203400 1.322040 5.621472 11.238778 2.086609 12 C 2.430482 3.595002 3.343613 9.958939 3.466748 13 C 3.268457 4.342348 2.936242 9.932590 4.233656 14 C 4.599272 5.839086 2.466980 10.019225 5.691014 15 C 5.704414 6.833291 3.156344 10.327315 6.707200 16 C 4.710354 6.397646 1.304286 8.879956 5.967915 17 C 5.995940 8.001183 2.305011 7.760186 7.316407 18 C 5.206649 7.320443 1.376170 6.856125 6.510840 19 C 8.151990 10.289260 6.471223 1.163349 9.004563 20 C 5.574093 7.803861 2.454857 5.389471 6.796523 21 C 6.461066 8.718069 3.724407 4.831536 7.646993 22 C 7.173926 9.428372 4.867728 3.509041 8.249336 23 C 7.105579 9.309165 5.075066 2.592284 8.079763 24 C 6.307110 8.456204 4.238823 3.509309 7.275614 25 C 5.490987 7.664834 2.858262 4.832211 6.593758 26 C 3.957315 4.230378 4.394374 11.253220 4.541354 27 C 4.286089 4.257657 5.157091 11.402458 4.592485 28 C 5.350237 4.781225 6.512013 12.711426 5.402526 29 C 6.050886 5.254152 7.185998 13.809726 6.094640 30 C 5.823032 5.227651 6.663082 13.695345 6.055400 31 C 4.846139 4.735503 5.331356 12.482887 5.329152 32 H 2.100623 2.150663 6.334495 9.547317 1.081666 33 H 3.230931 2.150410 6.103762 12.181685 3.146733 34 H 3.242906 4.991483 1.871943 8.084203 4.357459 35 H 5.084451 6.085211 3.317764 10.924894 6.118981 36 H 6.859857 8.892860 3.349003 7.722091 8.169677 37 H 6.823188 9.041289 4.065997 5.637484 8.038951 38 H 7.994266 10.234685 5.828121 3.490079 9.040847 39 H 6.579735 8.605946 4.881072 3.490956 7.420501 40 H 5.109533 7.161723 2.511449 5.648274 6.179784 41 H 4.072317 4.328926 4.902365 10.586841 4.387590 42 H 6.988041 5.959697 8.262317 14.807605 6.902087 43 H 6.628144 5.917583 7.425745 14.614079 6.839495 44 H 3.262657 3.967569 4.052659 10.891568 4.125048 45 H 2.527291 4.201078 2.745479 9.134491 3.762569 46 H 5.591094 6.853019 2.959148 9.580232 6.575724 47 H 6.617681 7.836873 3.472864 10.541554 7.684960 48 H 6.028986 6.810041 4.157531 11.270975 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324581 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732626 4.781310 3.914690 4.691848 18 C 6.619401 4.331682 4.226572 3.661959 4.345280 19 C 10.280577 8.883283 8.850659 8.888979 9.228019 20 C 7.320896 5.299316 5.225560 4.916103 5.463686 21 C 8.295162 6.323273 6.462105 6.129650 6.763750 22 C 9.166413 7.399291 7.522799 7.323880 7.871966 23 C 9.169151 7.597748 7.555081 7.514610 7.902887 24 C 8.297741 6.772574 6.532897 6.569573 6.831096 25 C 7.331484 5.582446 5.284263 5.209784 5.523496 26 C 3.187096 2.502822 1.520208 2.534756 3.001398 27 C 3.557434 3.558752 2.529378 3.631773 3.688137 28 C 4.185379 4.691567 3.804257 4.784197 4.697697 29 C 4.494177 5.048795 4.347016 5.135730 5.138187 30 C 4.200641 4.366720 3.844401 4.425719 4.666269 31 C 3.551997 3.092124 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595789 7.552554 33 H 1.080664 2.847614 3.526466 4.801398 5.821326 34 H 4.364518 2.663457 1.921355 2.472202 3.049019 35 H 4.863109 2.745082 2.170146 1.093045 2.158209 36 H 8.081048 5.685925 5.840132 4.953269 5.697664 37 H 8.534661 6.468511 6.753652 6.299213 7.052495 38 H 9.997834 8.253951 8.482714 8.257844 8.857759 39 H 8.554440 7.242216 6.880403 7.045090 7.164564 40 H 6.798008 5.117194 4.578753 4.582201 4.735996 41 H 3.863593 3.802571 2.722950 3.875167 3.838187 42 H 5.318185 6.093940 5.431337 6.189490 6.109525 43 H 4.864063 5.049449 4.694522 5.099556 5.379665 44 H 2.727914 1.090509 2.193502 2.811182 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988333 4.210884 2.772383 2.166502 1.092398 47 H 6.772878 4.711518 3.507577 2.172282 1.092946 48 H 5.768982 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410162 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797188 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715610 10.202074 6.705108 27 C 4.868783 7.214311 6.515926 10.419084 7.308475 28 C 6.129101 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809305 9.494952 30 C 5.864785 8.201887 7.933822 12.641655 9.044852 31 C 4.514003 6.830156 6.574577 11.406429 7.713088 32 H 6.758569 7.926625 7.031017 8.800480 7.105349 33 H 5.676883 7.564080 7.156314 11.192960 8.008631 34 H 2.412664 4.131635 3.108425 7.020852 3.706476 35 H 2.121050 4.272442 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215518 6.611640 2.942258 37 H 4.824475 2.746888 2.727970 4.584406 2.163211 38 H 6.862378 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889207 7.110276 6.236284 9.646877 6.839747 42 H 7.644925 10.048574 9.603941 13.824430 10.567569 43 H 6.510079 8.765698 8.639044 13.542099 9.826069 44 H 3.359329 5.080108 4.953211 9.799765 6.063426 45 H 2.559073 3.872503 3.486168 8.044683 4.415592 46 H 2.756284 4.797773 4.168816 8.517945 5.050223 47 H 2.702939 4.532679 4.420994 9.432994 5.596842 48 H 3.435156 5.726846 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949207 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057429 6.989172 28 C 10.013279 10.904893 10.627496 9.395521 8.354359 29 C 10.780197 11.772947 11.622259 10.444066 9.319513 30 C 10.267451 11.363561 11.376866 10.291348 9.073674 31 C 8.911883 10.034642 10.110762 9.076605 7.823992 32 H 7.864968 8.296962 8.020520 7.270408 6.782707 33 H 9.012662 9.970484 10.030226 9.139672 8.091018 34 H 5.029851 5.920562 5.767980 4.661208 3.470835 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149497 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951582 8.567897 7.305646 6.341114 42 H 11.858765 12.839054 12.658863 11.460860 10.359861 43 H 11.003292 12.152282 12.248394 11.207929 9.956685 44 H 7.008987 8.164317 8.484994 7.726778 6.498043 45 H 5.334334 6.431875 6.740046 6.042488 4.861838 46 H 6.414726 7.393660 7.255677 6.089227 4.861903 47 H 6.811128 7.960448 8.092359 7.110084 5.798263 48 H 7.818086 8.910454 8.888920 7.764449 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507428 5.412385 6.187783 6.973123 7.047625 33 H 3.029316 3.508547 3.876007 3.858796 3.417019 34 H 3.192591 3.612347 4.998957 5.878807 5.632100 35 H 2.761856 4.048072 5.009114 5.062307 4.101967 36 H 7.271815 8.289979 9.586968 10.019021 9.199551 37 H 8.272354 9.073398 10.446780 11.099618 10.461912 38 H 9.975270 10.539628 11.924920 12.764252 12.310571 39 H 8.075307 8.096910 9.379075 10.520104 10.510213 40 H 5.840337 6.067452 7.410484 8.422193 8.265179 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739380 3.977528 4.907886 4.960287 4.030874 45 H 3.453171 4.465109 5.683951 6.108608 5.413787 46 H 3.330039 3.685504 4.786105 5.491262 5.257751 47 H 4.009215 4.748966 5.679628 6.002486 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363919 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428293 4.985353 4.936088 0.000000 35 H 2.822179 7.099967 4.713907 3.478382 0.000000 36 H 7.829331 8.731702 8.488279 5.171523 5.219350 37 H 9.082457 8.325342 9.186788 5.558730 6.815425 38 H 10.966862 9.045841 10.806697 6.942820 8.936760 39 H 9.374328 7.323540 9.420936 4.961556 8.060679 40 H 7.073804 6.435459 7.515648 2.703092 5.604247 41 H 3.371247 5.057701 4.093747 3.176217 4.531421 42 H 3.392062 7.730250 4.620849 6.934221 6.071495 43 H 2.137771 7.852085 3.940473 6.552810 4.572805 44 H 2.797303 5.163314 2.684335 3.641834 2.564977 45 H 4.096394 4.613536 3.793062 2.552806 3.055604 46 H 4.260120 7.310128 6.158561 2.615640 3.063795 47 H 4.433353 8.529829 6.745897 3.862469 2.517341 48 H 3.079646 7.765019 5.621519 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726970 2.462533 0.000000 39 H 6.304195 4.963918 4.307886 0.000000 40 H 4.757344 4.302265 4.962778 2.477749 0.000000 41 H 8.185480 8.732029 9.991634 7.243311 5.377528 42 H 11.087154 12.184141 13.834842 11.494665 9.442916 43 H 9.714899 11.114549 13.068586 11.478568 9.188273 44 H 5.966022 7.011577 8.965276 8.253405 6.074692 45 H 4.771265 5.428255 7.243926 6.627381 4.575200 46 H 5.814010 6.860879 8.424758 6.308683 3.967766 47 H 5.432703 7.011867 8.900499 7.515371 5.117014 48 H 6.732084 8.111647 9.907446 8.018070 5.634625 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956898 4.509776 0.000000 45 H 4.539674 7.164235 6.067640 1.773169 0.000000 46 H 3.523853 6.455180 6.092783 4.758806 4.400523 47 H 4.916988 6.925736 6.014432 4.911437 4.844899 48 H 3.563081 5.188444 4.586215 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680393117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136329961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000024 0.000003 -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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 961. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1327 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000122 -0.000003043 -0.000001837 2 9 -0.000000608 -0.000001532 -0.000000953 3 9 0.000002025 0.000002644 0.000001362 4 8 0.000000651 0.000000740 0.000000289 5 7 -0.000002087 0.000000584 0.000000674 6 7 -0.000002194 0.000001472 0.000001694 7 7 -0.000003005 0.000002047 0.000002006 8 7 0.000000642 -0.000000904 -0.000000638 9 7 0.000000131 0.000001966 0.000001247 10 6 -0.000002711 0.000002346 0.000001647 11 6 -0.000002085 0.000001401 0.000001043 12 6 -0.000001481 -0.000000319 0.000000092 13 6 0.000000068 -0.000000271 -0.000000007 14 6 0.000000794 -0.000001311 -0.000001002 15 6 0.000002282 -0.000001193 -0.000001204 16 6 0.000000198 -0.000001522 -0.000001191 17 6 -0.000000333 -0.000002545 -0.000001523 18 6 -0.000000179 -0.000001408 -0.000000757 19 6 0.000000117 0.000001378 0.000000869 20 6 0.000000016 -0.000000672 -0.000000490 21 6 -0.000000669 -0.000001098 -0.000000444 22 6 -0.000000788 -0.000000340 -0.000000118 23 6 0.000000122 0.000000680 0.000000394 24 6 0.000000837 0.000001090 0.000000560 25 6 0.000000800 0.000000422 0.000000123 26 6 0.000000611 0.000000112 0.000000047 27 6 0.000001193 0.000001230 0.000000577 28 6 0.000001534 0.000001600 0.000000613 29 6 0.000001107 0.000000831 0.000000433 30 6 0.000000453 -0.000000208 -0.000000246 31 6 0.000000136 -0.000000469 -0.000000499 32 1 -0.000003075 0.000003022 0.000002492 33 1 -0.000002303 0.000000658 0.000000863 34 1 0.000000466 0.000000523 0.000000108 35 1 0.000000381 -0.000001996 -0.000001311 36 1 -0.000000699 -0.000003131 -0.000001950 37 1 -0.000001296 -0.000001920 -0.000000974 38 1 -0.000001241 -0.000000710 -0.000000225 39 1 0.000001388 0.000001950 0.000000976 40 1 0.000001348 0.000000717 0.000000190 41 1 0.000001475 0.000001826 0.000000943 42 1 0.000001367 0.000001135 0.000000497 43 1 0.000000170 -0.000000820 -0.000000539 44 1 -0.000001799 -0.000001009 -0.000000253 45 1 -0.000001706 -0.000000664 -0.000000045 46 1 0.000002735 -0.000000435 -0.000000747 47 1 0.000002736 -0.000001902 -0.000001706 48 1 0.000002597 -0.000000949 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000060 Search for a local minimum. Step number 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= 7.73D-12 DEPred=-9.67D-12 R=-8.00D-01 Trust test=-8.00D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.07855419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 0.00000 0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93706 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 0.00000 0.00000 2.63027 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 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0.03241 -0.00000 0.00000 -0.00000 -0.00000 0.03240 D103 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D104 3.13692 0.00000 0.00000 0.00000 0.00000 3.13692 D105 -0.02774 0.00000 0.00000 0.00000 0.00000 -0.02774 D106 3.10240 0.00000 0.00000 0.00000 0.00000 3.10240 D107 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13142 D108 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D109 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D110 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13582 -0.00000 0.00000 -0.00000 -0.00000 -3.13582 D113 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D114 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D115 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D120 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 0.00000 0.00000 0.00000 0.00000 3.13079 D122 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D123 -0.00976 0.00000 0.00000 0.00000 0.00000 -0.00976 D124 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.281113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984251 6.706263 2 9 0 -2.014386 10.796724 2.824218 3 9 0 2.463628 9.476460 0.054187 4 8 0 1.049205 8.394202 4.507266 5 7 0 1.083070 11.159943 5.095572 6 7 0 2.108603 10.875459 5.924756 7 7 0 2.701070 12.489793 4.454099 8 7 0 -0.529423 7.361505 6.476582 9 7 0 3.815003 4.264353 11.912642 10 6 0 3.051119 11.699778 5.501931 11 6 0 1.454285 12.114818 4.224512 12 6 0 -0.144477 10.404092 5.144576 13 6 0 -0.084110 9.167658 4.204791 14 6 0 -1.387660 8.321994 4.372565 15 6 0 -1.376612 7.099729 3.447348 16 6 0 -1.519675 7.874214 5.800052 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888163 7.035730 7.764612 19 6 0 3.016112 4.736563 11.211094 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089861 6.417332 10.052412 22 6 0 0.857269 5.852902 10.892010 23 6 0 2.034553 5.316111 10.349397 24 6 0 2.251893 5.351144 8.964621 25 6 0 1.295185 5.914882 8.134211 26 6 0 0.062799 9.644541 2.768813 27 6 0 1.203584 9.323560 2.033319 28 6 0 1.350478 9.800565 0.738704 29 6 0 0.394061 10.599754 0.128395 30 6 0 -0.749455 10.926329 0.851611 31 6 0 -0.894098 10.448237 2.145014 32 1 0 4.024325 11.735883 5.972640 33 1 0 0.793133 12.501554 3.462181 34 1 0 0.850100 7.942046 5.352279 35 1 0 -2.242517 8.956706 4.125369 36 1 0 -2.739551 7.104382 8.979590 37 1 0 -0.985700 6.851871 10.484632 38 1 0 0.697478 5.832453 11.965093 39 1 0 3.163882 4.934789 8.549111 40 1 0 1.454614 5.937152 7.061528 41 1 0 1.972563 8.706197 2.480958 42 1 0 0.543255 10.955746 -0.885256 43 1 0 -1.529950 11.547875 0.425550 44 1 0 -0.974893 11.057115 4.874057 45 1 0 -0.276500 10.078923 6.177712 46 1 0 -0.498336 6.482906 3.651045 47 1 0 -2.273697 6.494707 3.601352 48 1 0 -1.346466 7.412726 2.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893134 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622001 4.241503 4.796018 0.000000 5 N 5.414211 3.858135 5.491414 2.827822 0.000000 6 N 5.917872 5.159319 6.045397 3.047661 1.349146 7 N 7.604111 5.268635 5.338144 4.416486 2.190414 8 N 2.553794 5.229302 7.394494 2.727037 4.351488 9 N 9.344855 12.619552 13.023641 8.918794 10.073980 10 C 7.198373 5.800431 5.913223 3.990470 2.080810 11 C 6.559026 3.966090 5.036995 3.753269 1.344743 12 C 4.052474 3.005791 5.794374 2.422952 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900305 2.441652 3.831605 15 C 3.744803 3.803001 5.648879 2.946807 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250481 17 C 1.714943 6.302278 9.520392 4.940309 5.874670 18 C 2.541743 6.310384 8.754560 4.026058 5.293266 19 C 8.184123 11.505266 12.134596 7.885959 9.077228 20 C 3.979970 7.583790 9.424358 4.683587 5.987956 21 C 4.700469 8.667737 10.763042 5.996176 6.959769 22 C 6.075080 9.888228 11.539886 6.874591 7.862211 23 C 6.759611 10.151814 11.112333 6.676529 7.915704 24 C 6.290315 9.249866 9.821349 5.529437 7.076569 25 C 4.973016 7.936099 8.907125 4.400257 6.065393 26 C 5.254805 2.375983 3.627867 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572706 28 C 7.602490 4.082157 1.346369 4.033694 4.571839 29 C 7.848439 3.620342 2.355929 4.946533 5.045928 30 C 6.926563 2.346919 3.614125 4.796943 4.628599 31 C 5.593917 1.355657 4.073110 3.684525 3.622363 32 H 7.993135 6.874636 6.524481 4.708024 3.122810 33 H 6.729298 3.345983 4.853470 4.245953 2.133530 34 H 4.077171 4.769231 5.746971 0.978843 3.236516 35 H 2.858949 2.265106 6.244395 3.361204 4.105494 36 H 2.451055 7.214420 10.600125 6.001665 6.793055 37 H 4.426902 8.677673 11.295155 6.499887 7.202865 38 H 6.776670 10.749594 12.580451 7.893380 8.701789 39 H 7.115667 9.692840 9.658202 5.725025 7.416823 40 H 4.911203 7.321489 7.915026 3.567311 5.592904 41 H 6.561675 4.514853 2.593004 2.248523 3.694357 42 H 8.887259 4.508548 2.599744 5.991393 6.008610 43 H 7.368477 2.559787 4.514127 5.766984 5.365395 44 H 4.108787 2.313048 6.128053 3.364909 2.072402 45 H 3.472710 3.844659 6.735638 2.717750 2.046474 46 H 4.221846 4.646620 5.538229 2.604044 5.144140 47 H 3.518544 4.379330 6.626875 3.933248 5.938435 48 H 4.646058 3.475218 4.927549 3.337848 5.216128 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389511 0.000000 9 N 9.081482 11.159237 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847146 0.000000 11 C 2.203400 1.322039 5.621468 11.238778 2.086609 12 C 2.430481 3.595003 3.343614 9.958946 3.466748 13 C 3.268464 4.342345 2.936243 9.932595 4.233659 14 C 4.599275 5.839084 2.466981 10.019227 5.691015 15 C 5.704420 6.833288 3.156345 10.327315 6.707202 16 C 4.710353 6.397644 1.304286 8.879958 5.967912 17 C 5.995940 8.001188 2.305011 7.760187 7.316407 18 C 5.206649 7.320443 1.376170 6.856126 6.510838 19 C 8.151993 10.289256 6.471224 1.163349 9.004562 20 C 5.574094 7.803860 2.454857 5.389472 6.796521 21 C 6.461090 8.718095 3.724411 4.831536 7.647017 22 C 7.173948 9.428394 4.867731 3.509040 8.249357 23 C 7.105581 9.309162 5.075067 2.592284 8.079761 24 C 6.307089 8.456174 4.238822 3.509310 7.275585 25 C 5.490963 7.664802 2.858260 4.832212 6.593726 26 C 3.957328 4.230380 4.394375 11.253225 4.541364 27 C 4.286110 4.257661 5.157089 11.402461 4.592502 28 C 5.350260 4.781235 6.512011 12.711429 5.402547 29 C 6.050906 5.254165 7.185997 13.809729 6.094661 30 C 5.823048 5.227663 6.663084 13.695350 6.055416 31 C 4.846151 4.735510 5.331359 12.482893 5.329164 32 H 2.100622 2.150663 6.334490 9.547313 1.081666 33 H 3.230931 2.150410 6.103758 12.181686 3.146732 34 H 3.242911 4.991474 1.871943 8.084209 4.357457 35 H 5.084452 6.085213 3.317764 10.924896 6.118983 36 H 6.859857 8.892866 3.349004 7.722094 8.169678 37 H 6.823229 9.041337 4.066003 5.637483 8.038994 38 H 7.994301 10.234724 5.828124 3.490079 9.040884 39 H 6.579698 8.605894 4.881069 3.490957 7.420452 40 H 5.109485 7.161665 2.511444 5.648274 6.179728 41 H 4.072339 4.328926 4.902361 10.586842 4.387605 42 H 6.988063 5.959713 8.262316 14.807608 6.902110 43 H 6.628158 5.917596 7.425748 14.614086 6.839511 44 H 3.262654 3.967572 4.052661 10.891575 4.125047 45 H 2.527285 4.201077 2.745479 9.134498 3.762565 46 H 5.591101 6.853012 2.959149 9.580232 6.575725 47 H 6.617685 7.836870 3.472864 10.541551 7.684962 48 H 6.028995 6.810040 4.157532 11.270976 6.880173 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324576 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811117 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953151 2.505733 1.501883 2.481030 17 C 7.162692 4.732632 4.781312 3.914690 4.691845 18 C 6.619404 4.331687 4.226575 3.661960 4.345279 19 C 10.280578 8.883290 8.850664 8.888981 9.228018 20 C 7.320898 5.299322 5.225563 4.916104 5.463685 21 C 8.295189 6.323297 6.462120 6.129655 6.763746 22 C 9.166437 7.399313 7.522812 7.323884 7.871963 23 C 9.169152 7.597755 7.555086 7.514611 7.902886 24 C 8.297717 6.772564 6.532891 6.569571 6.831098 25 C 7.331458 5.582432 5.284255 5.209781 5.523499 26 C 3.187093 2.502825 1.520208 2.534755 3.001397 27 C 3.557429 3.558756 2.529378 3.631770 3.688131 28 C 4.185379 4.691571 3.804257 4.784194 4.697689 29 C 4.494181 5.048799 4.347016 5.135728 5.138181 30 C 4.200647 4.366724 3.844402 4.425719 4.666266 31 C 3.552000 3.092128 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157549 6.595791 7.552559 33 H 1.080664 2.847615 3.526455 4.801393 5.821316 34 H 4.364507 2.663455 1.921354 2.472199 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081058 5.685932 5.840135 4.953269 5.697660 37 H 8.534709 6.468549 6.753676 6.299222 7.052490 38 H 9.997873 8.253982 8.482732 8.257850 8.857754 39 H 8.554397 7.242195 6.880389 7.045085 7.164569 40 H 6.797957 5.117163 4.578732 4.582195 4.736003 41 H 3.863585 3.802574 2.722949 3.875163 3.838180 42 H 5.318190 6.093945 5.431337 6.189488 6.109518 43 H 4.864072 5.049453 4.694523 5.099557 5.379663 44 H 2.727920 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181704 2.753186 4.188165 46 H 5.988324 4.210885 2.772383 2.166502 1.092398 47 H 6.772875 4.711519 3.507577 2.172282 1.092946 48 H 5.768977 4.233592 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716931 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424116 23 C 6.314504 5.205643 4.263857 1.428935 2.797188 24 C 5.532188 4.942878 3.760028 2.451199 2.424731 25 C 4.148580 3.760437 2.481918 3.717154 1.402991 26 C 3.850544 6.217400 5.715613 10.202078 6.705111 27 C 4.868780 7.214311 6.515926 10.419086 7.308475 28 C 6.129098 8.515565 7.875228 11.751144 8.693059 29 C 6.577130 8.977057 8.523976 12.809308 9.494953 30 C 5.864786 8.201891 7.933825 12.641660 9.044856 31 C 4.514005 6.830161 6.574581 11.406435 7.713093 32 H 6.758566 7.926622 7.031013 8.800475 7.105344 33 H 5.676882 7.564091 7.156318 11.192960 8.008634 34 H 2.412662 4.131636 3.108427 7.020857 3.706479 35 H 2.121050 4.272443 4.332264 9.781118 5.694180 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824480 2.746883 2.727971 4.584405 2.163212 38 H 6.862382 5.077633 4.648244 2.673116 3.409002 39 H 6.175213 5.882384 4.631249 2.673440 3.409763 40 H 3.766952 4.026878 2.681382 4.593319 2.152995 41 H 4.889203 7.110273 6.236282 9.646878 6.839745 42 H 7.644924 10.048575 9.603941 13.824432 10.567570 43 H 6.510081 8.765703 8.639049 13.542105 9.826074 44 H 3.359333 5.080116 4.953218 9.799772 6.063432 45 H 2.559073 3.872510 3.486174 8.044690 4.415598 46 H 2.756284 4.797770 4.168814 8.517945 5.050222 47 H 2.702938 4.532672 4.420989 9.432991 5.596838 48 H 3.435156 5.726843 5.396892 10.189281 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793538 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967998 8.999669 8.949211 7.849422 6.649558 27 C 8.626993 9.520600 9.268620 8.057419 6.989160 28 C 10.013291 10.904904 10.627497 9.395510 8.354347 29 C 10.780211 11.772959 11.622262 10.444057 9.319503 30 C 10.267466 11.363575 11.376870 10.291342 9.073666 31 C 8.911899 10.034657 10.110767 9.076600 7.823986 32 H 7.864989 8.296982 8.020515 7.270375 6.782673 33 H 9.012689 9.970509 10.030227 9.139649 8.090993 34 H 5.029863 5.920574 5.767985 4.661203 3.470827 35 H 6.797954 8.064100 8.383661 7.524504 6.151329 36 H 2.940041 4.261534 5.278859 5.290424 4.290533 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084694 41 H 8.174314 8.951590 8.567896 7.305634 6.341100 42 H 11.858778 12.839066 12.658865 11.460850 10.359850 43 H 11.003308 12.152297 12.248400 11.207923 9.956679 44 H 7.009011 8.164338 8.485001 7.726770 6.498032 45 H 5.334359 6.431897 6.740052 6.042477 4.861823 46 H 6.414721 7.393656 7.255677 6.089231 4.861907 47 H 6.811116 7.960437 8.092355 7.110089 5.798269 48 H 7.818085 8.910453 8.888920 7.764451 6.488291 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507441 5.412406 6.187811 6.973149 7.047645 33 H 3.029302 3.508528 3.875991 3.858786 3.417015 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048070 5.009113 5.062307 4.101968 36 H 7.271818 8.289979 9.586967 10.019022 9.199555 37 H 8.272377 9.073418 10.446801 11.099640 10.461937 38 H 9.975289 10.539644 11.924937 12.764271 12.310592 39 H 8.075291 8.096891 9.379055 10.520085 10.510199 40 H 5.840316 6.067427 7.410459 8.422171 8.265161 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739384 3.977533 4.907892 4.960294 4.030881 45 H 3.453173 4.465111 5.683955 6.108612 5.413791 46 H 3.330036 3.685496 4.786095 5.491254 5.257747 47 H 4.009213 4.748960 5.679621 6.002481 5.433568 48 H 2.665093 3.207619 3.966947 4.283550 3.885964 31 32 33 34 35 31 C 0.000000 32 H 6.363933 0.000000 33 H 2.966107 4.162843 0.000000 34 H 4.428292 4.985353 4.936074 0.000000 35 H 2.822181 7.099968 4.713909 3.478380 0.000000 36 H 7.829336 8.731699 8.488293 5.171524 5.219349 37 H 9.082482 8.325383 9.186837 5.558749 6.815434 38 H 10.966883 9.045876 10.806736 6.942836 8.936766 39 H 9.374315 7.323486 9.420894 4.961544 8.060674 40 H 7.073786 6.435400 7.515599 2.703067 5.604241 41 H 3.371247 5.057723 4.093725 3.176214 4.531418 42 H 3.392061 7.730278 4.620841 6.934218 6.071495 43 H 2.137771 7.852103 3.940475 6.552809 4.572808 44 H 2.797309 5.163312 2.684345 3.641834 2.564981 45 H 4.096397 4.613530 3.793067 2.552805 3.055603 46 H 4.260118 7.310132 6.158545 2.615639 3.063795 47 H 4.433353 8.529831 6.745890 3.862467 2.517341 48 H 3.079645 7.765028 5.621507 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726965 2.462532 0.000000 39 H 6.304203 4.963918 4.307886 0.000000 40 H 4.757354 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732047 9.991649 7.243289 5.377500 42 H 11.087155 12.184164 13.834861 11.494646 9.442893 43 H 9.714904 11.114576 13.068608 11.478555 9.188256 44 H 5.966031 7.011616 8.965306 8.253385 6.074665 45 H 4.771273 5.428296 7.243958 6.627359 4.575168 46 H 5.814007 6.860872 8.424752 6.308689 3.967777 47 H 5.432695 7.011851 8.900485 7.515380 5.117030 48 H 6.732080 8.111645 9.907444 8.018073 5.634630 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465561 5.956906 4.509783 0.000000 45 H 4.539675 7.164239 6.067645 1.773169 0.000000 46 H 3.523843 6.455171 6.092779 4.758808 4.400522 47 H 4.916981 6.925730 6.014431 4.911440 4.844898 48 H 3.563075 5.188436 4.586212 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8674921365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8130858558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000027 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2259 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2942 2765. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000286 -0.000003006 -0.000001909 2 9 -0.000000378 -0.000001660 -0.000000889 3 9 0.000002200 0.000002623 0.000001229 4 8 0.000000594 0.000000760 0.000000433 5 7 -0.000002029 0.000000816 0.000000917 6 7 -0.000002252 0.000001383 0.000000927 7 7 -0.000002646 0.000002257 0.000001749 8 7 0.000000276 -0.000000887 -0.000000650 9 7 0.000000122 0.000001967 0.000001215 10 6 -0.000002728 0.000002255 0.000002300 11 6 -0.000002659 0.000000881 0.000001288 12 6 -0.000001374 -0.000000418 -0.000000043 13 6 0.000000242 -0.000000039 -0.000000246 14 6 0.000000721 -0.000001290 -0.000000927 15 6 0.000002317 -0.000001081 -0.000001069 16 6 0.000000484 -0.000001709 -0.000001027 17 6 -0.000000433 -0.000002541 -0.000001608 18 6 0.000000171 -0.000001360 -0.000001010 19 6 0.000000035 0.000001451 0.000000821 20 6 0.000000043 -0.000000690 -0.000000357 21 6 -0.000000729 -0.000001019 -0.000000648 22 6 -0.000000481 -0.000000469 -0.000000154 23 6 0.000000036 0.000000708 0.000000493 24 6 0.000000757 0.000001089 0.000000597 25 6 0.000000766 0.000000370 0.000000113 26 6 0.000000383 0.000000256 -0.000000000 27 6 0.000001178 0.000001293 0.000000582 28 6 0.000001393 0.000001563 0.000000893 29 6 0.000001133 0.000000901 0.000000264 30 6 0.000000482 -0.000000229 -0.000000214 31 6 0.000000139 -0.000000596 -0.000000209 32 1 -0.000002931 0.000003086 0.000002473 33 1 -0.000002295 0.000000732 0.000000838 34 1 0.000000644 0.000000371 0.000000293 35 1 0.000000318 -0.000001962 -0.000001348 36 1 -0.000000675 -0.000003161 -0.000001818 37 1 -0.000001302 -0.000001849 -0.000000970 38 1 -0.000001231 -0.000000658 -0.000000213 39 1 0.000001353 0.000001912 0.000000986 40 1 0.000001303 0.000000702 0.000000219 41 1 0.000001430 0.000001865 0.000000884 42 1 0.000001363 0.000001156 0.000000476 43 1 0.000000138 -0.000000805 -0.000000553 44 1 -0.000001875 -0.000001028 -0.000000405 45 1 -0.000001710 -0.000000583 -0.000000133 46 1 0.000002684 -0.000000427 -0.000000777 47 1 0.000002713 -0.000001959 -0.000001734 48 1 0.000002596 -0.000000967 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001347 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 0.000000063 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= 8.19D-12 DEPred=-1.28D-11 R=-6.39D-01 Trust test=-6.39D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.60177885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 -0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93705 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 -0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 -0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 -0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 -0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 -0.00000 0.00000 -0.00000 -0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 0.00000 0.00000 0.00000 0.00000 1.91675 A22 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A23 1.87349 0.00000 0.00000 0.00000 0.00000 1.87349 A24 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A25 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A26 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A27 1.93973 0.00000 0.00000 -0.00000 -0.00000 1.93973 A28 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91406 0.00000 0.00000 0.00000 0.00000 1.91406 A31 1.90935 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A32 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A33 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A34 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A35 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A36 1.89765 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A37 1.89451 -0.00000 0.00000 -0.00000 -0.00000 1.89451 A38 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.15580 -0.00000 0.00000 0.00000 0.00000 2.15580 A41 2.14536 -0.00000 0.00000 -0.00000 -0.00000 2.14536 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A44 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08372 0.00000 0.00000 0.00000 0.00000 2.08372 A47 2.20895 -0.00000 0.00000 -0.00000 -0.00000 2.20895 A48 2.11562 -0.00000 0.00000 -0.00000 -0.00000 2.11562 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A51 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A52 2.09791 -0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 A54 2.08861 -0.00000 0.00000 -0.00000 -0.00000 2.08861 A55 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A56 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A57 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A58 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A59 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 -0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 A78 2.08233 -0.00000 0.00000 0.00000 0.00000 2.08233 A79 2.11930 0.00000 0.00000 0.00000 0.00000 2.11930 A80 2.08156 0.00000 0.00000 -0.00000 -0.00000 2.08156 A81 2.08326 -0.00000 0.00000 -0.00000 -0.00000 2.08326 A82 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 A83 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14206 0.00000 0.00000 0.00000 0.00000 3.14206 D1 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D2 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D3 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00746 D4 -3.10983 -0.00000 0.00000 0.00000 0.00000 -3.10983 D5 1.28372 -0.00000 0.00000 -0.00000 -0.00000 1.28372 D6 -0.82666 0.00000 0.00000 -0.00000 -0.00000 -0.82667 D7 -2.93384 -0.00000 0.00000 -0.00000 -0.00000 -2.93384 D8 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D9 3.06137 0.00000 0.00000 0.00000 0.00000 3.06137 D10 -0.01005 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D11 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D12 -3.05384 -0.00000 0.00000 0.00000 0.00000 -3.05384 D13 0.09595 0.00000 0.00000 0.00000 0.00000 0.09595 D14 -1.55461 0.00000 0.00000 0.00002 0.00002 -1.55459 D15 2.58912 0.00000 0.00000 0.00002 0.00002 2.58914 D16 0.54022 0.00000 0.00000 0.00002 0.00002 0.54024 D17 1.47953 0.00000 0.00000 0.00001 0.00001 1.47954 D18 -0.65992 0.00000 0.00000 0.00002 0.00002 -0.65991 D19 -2.70882 0.00000 0.00000 0.00002 0.00002 -2.70881 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D23 -3.13480 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D24 0.00668 -0.00000 0.00000 -0.00000 -0.00000 0.00668 D25 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D26 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D27 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13811 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 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 0.000020 0.000004 NO Predicted change in Energy=-1.433572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984247 6.706259 2 9 0 -2.014386 10.796715 2.824221 3 9 0 2.463639 9.476482 0.054195 4 8 0 1.049206 8.394195 4.507267 5 7 0 1.083064 11.159940 5.095573 6 7 0 2.108607 10.875448 5.924742 7 7 0 2.701054 12.489804 4.454102 8 7 0 -0.529425 7.361497 6.476578 9 7 0 3.815003 4.264358 11.912643 10 6 0 3.051116 11.699777 5.501921 11 6 0 1.454268 12.114828 4.224522 12 6 0 -0.144480 10.404084 5.144577 13 6 0 -0.084109 9.167651 4.204791 14 6 0 -1.387659 8.321986 4.372562 15 6 0 -1.376608 7.099723 3.447344 16 6 0 -1.519676 7.874205 5.800048 17 6 0 -2.201419 7.296699 8.061921 18 6 0 -0.888164 7.035727 7.764609 19 6 0 3.016111 4.736567 11.211095 20 6 0 0.111775 6.450665 8.664173 21 6 0 -0.089847 6.417364 10.052413 22 6 0 0.857284 5.852935 10.892013 23 6 0 2.034551 5.316112 10.349397 24 6 0 2.251876 5.351112 8.964618 25 6 0 1.295169 5.914849 8.134207 26 6 0 0.062802 9.644539 2.768815 27 6 0 1.203590 9.323566 2.033322 28 6 0 1.350486 9.800579 0.738710 29 6 0 0.394068 10.599767 0.128403 30 6 0 -0.749451 10.926333 0.851617 31 6 0 -0.894096 10.448235 2.145017 32 1 0 4.024326 11.735879 5.972621 33 1 0 0.793107 12.501571 3.462203 34 1 0 0.850102 7.942038 5.352279 35 1 0 -2.242516 8.956698 4.125365 36 1 0 -2.739549 7.104383 8.979590 37 1 0 -0.985673 6.851929 10.484634 38 1 0 0.697505 5.832514 11.965098 39 1 0 3.163854 4.934732 8.549107 40 1 0 1.454586 5.937094 7.061521 41 1 0 1.972571 8.706205 2.480961 42 1 0 0.543263 10.955765 -0.885246 43 1 0 -1.529948 11.547879 0.425558 44 1 0 -0.974897 11.057104 4.874056 45 1 0 -0.276502 10.078916 6.177712 46 1 0 -0.498332 6.482899 3.651042 47 1 0 -2.273693 6.494700 3.601343 48 1 0 -1.346459 7.412720 2.400442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893126 0.000000 3 F 8.733751 5.428515 0.000000 4 O 4.622000 4.241502 4.796021 0.000000 5 N 5.414206 3.858130 5.491404 2.827826 0.000000 6 N 5.917874 5.159312 6.045369 3.047652 1.349146 7 N 7.604106 5.268627 5.338133 4.416496 2.190414 8 N 2.553794 5.229297 7.394499 2.727037 4.351490 9 N 9.344854 12.619543 13.023641 8.918788 10.073975 10 C 7.198373 5.800423 5.913196 3.990470 2.080810 11 C 6.559019 3.966084 5.036996 3.753282 1.344743 12 C 4.052469 3.005787 5.794370 2.422953 1.442423 13 C 4.016679 2.878505 4.879943 1.405037 2.474874 14 C 2.853982 2.985704 5.900309 2.441653 3.831605 15 C 3.744806 3.802997 5.648889 2.946807 5.025138 16 C 1.735294 4.200160 7.172790 2.922469 4.250481 17 C 1.714943 6.302269 9.520395 4.940307 5.874665 18 C 2.541743 6.310376 8.754563 4.026055 5.293263 19 C 8.184122 11.505257 12.134597 7.885954 9.077224 20 C 3.979970 7.583782 9.424360 4.683584 5.987953 21 C 4.700469 8.667717 10.763032 5.996161 6.959742 22 C 6.075080 9.888210 11.539877 6.874577 7.862187 23 C 6.759610 10.151806 11.112335 6.676525 7.915700 24 C 6.290313 9.249868 9.821363 5.529444 7.076589 25 C 4.973014 7.936102 8.907140 4.400267 6.065416 26 C 5.254804 2.375982 3.627868 2.357662 2.958239 27 C 6.423556 3.626439 2.351181 2.647257 3.572699 28 C 7.602492 4.082157 1.346370 4.033696 4.571830 29 C 7.848439 3.620342 2.355929 4.946534 5.045918 30 C 6.926560 2.346919 3.614125 4.796944 4.628590 31 C 5.593913 1.355657 4.073110 3.684525 3.622356 32 H 7.993138 6.874627 6.524446 4.708021 3.122810 33 H 6.729287 3.345979 4.853490 4.245973 2.133529 34 H 4.077172 4.769230 5.746975 0.978844 3.236520 35 H 2.858949 2.265100 6.244398 3.361205 4.105492 36 H 2.451057 7.214412 10.600128 6.001663 6.793048 37 H 4.426903 8.677644 11.295136 6.499864 7.202819 38 H 6.776671 10.749570 12.580435 7.893361 8.701752 39 H 7.115664 9.692849 9.658226 5.725041 7.416859 40 H 4.911200 7.321502 7.915054 3.567337 5.592951 41 H 6.561679 4.514852 2.593004 2.248526 3.694352 42 H 8.887259 4.508549 2.599745 5.991395 6.008600 43 H 7.368472 2.559788 4.514127 5.766984 5.365386 44 H 4.108779 2.313042 6.128047 3.364909 2.072401 45 H 3.472706 3.844656 6.735634 2.717752 2.046475 46 H 4.221849 4.646617 5.538242 2.604044 5.144142 47 H 3.518550 4.379326 6.626885 3.933248 5.938435 48 H 4.646061 3.475217 4.927559 3.337846 5.216126 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428497 6.389518 0.000000 9 N 9.081479 11.159242 7.616897 0.000000 10 C 1.321597 1.358164 5.708844 9.847149 0.000000 11 C 2.203400 1.322040 5.621472 11.238779 2.086609 12 C 2.430482 3.595002 3.343613 9.958938 3.466749 13 C 3.268456 4.342348 2.936242 9.932590 4.233656 14 C 4.599272 5.839086 2.466980 10.019224 5.691014 15 C 5.704413 6.833291 3.156344 10.327314 6.707199 16 C 4.710355 6.397646 1.304286 8.879956 5.967915 17 C 5.995941 8.001184 2.305011 7.760186 7.316408 18 C 5.206650 7.320444 1.376170 6.856125 6.510841 19 C 8.151990 10.289261 6.471223 1.163349 9.004565 20 C 5.574094 7.803862 2.454857 5.389471 6.796524 21 C 6.461066 8.718069 3.724407 4.831536 7.646994 22 C 7.173926 9.428372 4.867728 3.509041 8.249336 23 C 7.105580 9.309166 5.075066 2.592284 8.079765 24 C 6.307112 8.456207 4.238823 3.509309 7.275617 25 C 5.490989 7.664837 2.858262 4.832211 6.593760 26 C 3.957314 4.230378 4.394374 11.253220 4.541353 27 C 4.286087 4.257656 5.157091 11.402458 4.592484 28 C 5.350235 4.781224 6.512013 12.711426 5.402524 29 C 6.050884 5.254150 7.185998 13.809726 6.094638 30 C 5.823030 5.227650 6.663082 13.695344 6.055398 31 C 4.846138 4.735502 5.331356 12.482886 5.329151 32 H 2.100623 2.150663 6.334496 9.547319 1.081666 33 H 3.230931 2.150410 6.103763 12.181686 3.146733 34 H 3.242906 4.991485 1.871943 8.084203 4.357460 35 H 5.084450 6.085211 3.317764 10.924894 6.118981 36 H 6.859858 8.892860 3.349003 7.722091 8.169678 37 H 6.823187 9.041288 4.065997 5.637484 8.038950 38 H 7.994266 10.234685 5.828120 3.490079 9.040847 39 H 6.579738 8.605949 4.881072 3.490956 7.420505 40 H 5.109535 7.161726 2.511449 5.648274 6.179788 41 H 4.072316 4.328926 4.902365 10.586840 4.387588 42 H 6.988039 5.959696 8.262317 14.807605 6.902085 43 H 6.628142 5.917581 7.425745 14.614079 6.839494 44 H 3.262658 3.967568 4.052658 10.891568 4.125048 45 H 2.527292 4.201078 2.745479 9.134491 3.762569 46 H 5.591094 6.853020 2.959148 9.580232 6.575724 47 H 6.617680 7.836873 3.472864 10.541553 7.684960 48 H 6.028985 6.810041 4.157531 11.270974 6.880167 11 12 13 14 15 11 C 0.000000 12 C 2.515778 0.000000 13 C 3.324582 1.554223 0.000000 14 C 4.741741 2.544923 1.562862 0.000000 15 C 5.811122 3.913763 2.553548 1.532996 0.000000 16 C 5.413825 2.953149 2.505733 1.501883 2.481030 17 C 7.162685 4.732625 4.781309 3.914690 4.691848 18 C 6.619401 4.331682 4.226572 3.661959 4.345280 19 C 10.280578 8.883283 8.850659 8.888979 9.228018 20 C 7.320897 5.299316 5.225559 4.916103 5.463686 21 C 8.295161 6.323273 6.462105 6.129650 6.763750 22 C 9.166413 7.399291 7.522798 7.323880 7.871966 23 C 9.169152 7.597748 7.555081 7.514609 7.902887 24 C 8.297743 6.772574 6.532897 6.569573 6.831095 25 C 7.331486 5.582446 5.284263 5.209784 5.523496 26 C 3.187097 2.502822 1.520208 2.534756 3.001398 27 C 3.557434 3.558752 2.529379 3.631773 3.688138 28 C 4.185379 4.691566 3.804257 4.784198 4.697697 29 C 4.494177 5.048794 4.347016 5.135730 5.138187 30 C 4.200641 4.366719 3.844401 4.425719 4.666269 31 C 3.551997 3.092124 2.557077 3.118732 3.625107 32 H 3.131238 4.454018 5.157544 6.595789 7.552554 33 H 1.080664 2.847614 3.526467 4.801398 5.821327 34 H 4.364519 2.663457 1.921356 2.472202 3.049019 35 H 4.863109 2.745082 2.170146 1.093045 2.158209 36 H 8.081048 5.685925 5.840132 4.953269 5.697664 37 H 8.534659 6.468510 6.753652 6.299213 7.052495 38 H 9.997833 8.253950 8.482713 8.257844 8.857759 39 H 8.554443 7.242217 6.880403 7.045089 7.164564 40 H 6.798011 5.117195 4.578754 4.582201 4.735995 41 H 3.863594 3.802571 2.722950 3.875167 3.838187 42 H 5.318184 6.093940 5.431337 6.189490 6.109525 43 H 4.864062 5.049448 4.694522 5.099556 5.379665 44 H 2.727914 1.090509 2.193502 2.811181 4.225843 45 H 3.309903 1.091116 2.181705 2.753187 4.188166 46 H 5.988334 4.210884 2.772383 2.166502 1.092398 47 H 6.772879 4.711518 3.507577 2.172282 1.092946 48 H 5.768982 4.233590 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726420 6.610158 5.692781 0.000000 20 C 3.590447 2.535616 1.466762 4.226122 0.000000 21 C 4.716928 3.032165 2.500746 3.716799 1.403200 22 C 5.971899 4.410163 3.771768 2.451250 2.424115 23 C 6.314503 5.205642 4.263856 1.428935 2.797187 24 C 5.532189 4.942875 3.760027 2.451199 2.424731 25 C 4.148581 3.760434 2.481917 3.717153 1.402991 26 C 3.850544 6.217397 5.715610 10.202074 6.705108 27 C 4.868783 7.214312 6.515927 10.419084 7.308475 28 C 6.129101 8.515566 7.875228 11.751143 8.693059 29 C 6.577131 8.977056 8.523975 12.809304 9.494952 30 C 5.864785 8.201887 7.933822 12.641655 9.044852 31 C 4.514003 6.830156 6.574577 11.406429 7.713088 32 H 6.758570 7.926627 7.031018 8.800482 7.105350 33 H 5.676883 7.564079 7.156314 11.192960 8.008631 34 H 2.412664 4.131635 3.108425 7.020851 3.706475 35 H 2.121050 4.272443 4.332263 9.781116 5.694179 36 H 3.491448 1.081057 2.215517 6.611640 2.942258 37 H 4.824474 2.746888 2.727970 4.584406 2.163211 38 H 6.862378 5.077636 4.648244 2.673116 3.409002 39 H 6.175215 5.882380 4.631249 2.673439 3.409762 40 H 3.766955 4.026872 2.681381 4.593320 2.152995 41 H 4.889208 7.110276 6.236285 9.646877 6.839747 42 H 7.644925 10.048574 9.603941 13.824430 10.567569 43 H 6.510079 8.765697 8.639044 13.542098 9.826068 44 H 3.359329 5.080108 4.953211 9.799765 6.063426 45 H 2.559074 3.872503 3.486168 8.044683 4.415592 46 H 2.756284 4.797773 4.168816 8.517945 5.050223 47 H 2.702939 4.532679 4.420994 9.432994 5.596842 48 H 3.435156 5.726846 5.396893 10.189280 6.502794 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793040 2.410859 1.386604 0.000000 26 C 7.967984 8.999656 8.949206 7.849429 6.649567 27 C 8.626982 9.520589 9.268618 8.057429 6.989173 28 C 10.013279 10.904892 10.627496 9.395521 8.354359 29 C 10.780197 11.772947 11.622259 10.444067 9.319514 30 C 10.267450 11.363561 11.376866 10.291348 9.073674 31 C 8.911882 10.034642 10.110761 9.076605 7.823992 32 H 7.864968 8.296963 8.020522 7.270411 6.782710 33 H 9.012661 9.970484 10.030227 9.139674 8.091020 34 H 5.029850 5.920561 5.767979 4.661208 3.470836 35 H 6.797949 8.064095 8.383660 7.524506 6.151331 36 H 2.940045 4.261536 5.278855 5.290417 4.290526 37 H 1.085434 2.135518 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159826 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877695 3.395895 2.144953 1.084695 41 H 8.174304 8.951581 8.567897 7.305646 6.341114 42 H 11.858764 12.839053 12.658863 11.460860 10.359861 43 H 11.003291 12.152281 12.248394 11.207929 9.956685 44 H 7.008986 8.164317 8.484994 7.726779 6.498044 45 H 5.334333 6.431874 6.740046 6.042489 4.861838 46 H 6.414726 7.393660 7.255677 6.089227 4.861902 47 H 6.811128 7.960448 8.092358 7.110084 5.798263 48 H 7.818086 8.910454 8.888919 7.764448 6.488288 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507427 5.412383 6.187781 6.973121 7.047623 33 H 3.029318 3.508549 3.876008 3.858797 3.417019 34 H 3.192592 3.612347 4.998957 5.878808 5.632100 35 H 2.761856 4.048072 5.009114 5.062307 4.101967 36 H 7.271815 8.289980 9.586968 10.019021 9.199551 37 H 8.272353 9.073397 10.446779 11.099617 10.461911 38 H 9.975270 10.539627 11.924919 12.764252 12.310570 39 H 8.075307 8.096910 9.379076 10.520104 10.510214 40 H 5.840337 6.067453 7.410485 8.422194 8.265180 41 H 2.147219 1.082981 2.149437 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739379 3.977528 4.907885 4.960286 4.030873 45 H 3.453171 4.465109 5.683951 6.108608 5.413787 46 H 3.330039 3.685505 4.786105 5.491263 5.257751 47 H 4.009215 4.748966 5.679629 6.002487 5.433571 48 H 2.665095 3.207625 3.966955 4.283557 3.885969 31 32 33 34 35 31 C 0.000000 32 H 6.363918 0.000000 33 H 2.966112 4.162843 0.000000 34 H 4.428293 4.985354 4.936090 0.000000 35 H 2.822179 7.099966 4.713907 3.478383 0.000000 36 H 7.829331 8.731703 8.488278 5.171523 5.219350 37 H 9.082456 8.325342 9.186787 5.558729 6.815424 38 H 10.966861 9.045841 10.806696 6.942819 8.936759 39 H 9.374328 7.323544 9.420939 4.961556 8.060679 40 H 7.073804 6.435463 7.515651 2.703092 5.604247 41 H 3.371247 5.057699 4.093749 3.176218 4.531421 42 H 3.392062 7.730247 4.620849 6.934221 6.071495 43 H 2.137771 7.852083 3.940473 6.552810 4.572805 44 H 2.797302 5.163314 2.684334 3.641834 2.564977 45 H 4.096394 4.613536 3.793062 2.552807 3.055604 46 H 4.260120 7.310128 6.158562 2.615640 3.063795 47 H 4.433353 8.529828 6.745897 3.862469 2.517341 48 H 3.079646 7.765018 5.621520 3.717312 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324859 0.000000 38 H 4.726971 2.462533 0.000000 39 H 6.304194 4.963918 4.307886 0.000000 40 H 4.757343 4.302265 4.962778 2.477749 0.000000 41 H 8.185481 8.732029 9.991634 7.243311 5.377529 42 H 11.087154 12.184140 13.834841 11.494666 9.442917 43 H 9.714899 11.114548 13.068585 11.478569 9.188273 44 H 5.966022 7.011576 8.965275 8.253405 6.074693 45 H 4.771264 5.428254 7.243925 6.627382 4.575201 46 H 5.814010 6.860879 8.424758 6.308682 3.967765 47 H 5.432704 7.011868 8.900500 7.515370 5.117013 48 H 6.732085 8.111647 9.907446 8.018069 5.634624 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465557 5.956898 4.509775 0.000000 45 H 4.539674 7.164234 6.067640 1.773169 0.000000 46 H 3.523853 6.455180 6.092783 4.758805 4.400523 47 H 4.916988 6.925737 6.014432 4.911436 4.844900 48 H 3.563081 5.188444 4.586215 4.420222 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327077 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8680649757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8136586576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= 0.000028 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000142 -0.000003027 -0.000001856 2 9 -0.000000668 -0.000001509 -0.000000948 3 9 0.000002018 0.000002646 0.000001370 4 8 0.000000622 0.000000749 0.000000306 5 7 -0.000002036 0.000000494 0.000000755 6 7 -0.000002297 0.000001521 0.000001655 7 7 -0.000002927 0.000002090 0.000002049 8 7 0.000000579 -0.000000869 -0.000000682 9 7 0.000000143 0.000001961 0.000001259 10 6 -0.000002705 0.000002339 0.000001585 11 6 -0.000002124 0.000001388 0.000001040 12 6 -0.000001462 -0.000000286 0.000000115 13 6 0.000000028 -0.000000290 -0.000000011 14 6 0.000000794 -0.000001307 -0.000000991 15 6 0.000002281 -0.000001207 -0.000001210 16 6 0.000000289 -0.000001551 -0.000001165 17 6 -0.000000333 -0.000002553 -0.000001486 18 6 -0.000000142 -0.000001408 -0.000000804 19 6 0.000000091 0.000001390 0.000000848 20 6 0.000000021 -0.000000677 -0.000000500 21 6 -0.000000677 -0.000001099 -0.000000421 22 6 -0.000000812 -0.000000324 -0.000000110 23 6 0.000000170 0.000000657 0.000000406 24 6 0.000000834 0.000001089 0.000000558 25 6 0.000000796 0.000000430 0.000000103 26 6 0.000000620 0.000000099 0.000000071 27 6 0.000001144 0.000001236 0.000000617 28 6 0.000001567 0.000001603 0.000000570 29 6 0.000001093 0.000000832 0.000000447 30 6 0.000000421 -0.000000202 -0.000000226 31 6 0.000000249 -0.000000498 -0.000000563 32 1 -0.000003073 0.000003018 0.000002492 33 1 -0.000002310 0.000000668 0.000000855 34 1 0.000000470 0.000000545 0.000000069 35 1 0.000000390 -0.000002013 -0.000001302 36 1 -0.000000720 -0.000003131 -0.000001932 37 1 -0.000001292 -0.000001915 -0.000000973 38 1 -0.000001239 -0.000000699 -0.000000220 39 1 0.000001384 0.000001941 0.000000969 40 1 0.000001343 0.000000704 0.000000203 41 1 0.000001487 0.000001819 0.000000946 42 1 0.000001371 0.000001136 0.000000493 43 1 0.000000174 -0.000000820 -0.000000539 44 1 -0.000001780 -0.000001017 -0.000000229 45 1 -0.000001704 -0.000000663 -0.000000071 46 1 0.000002726 -0.000000432 -0.000000750 47 1 0.000002740 -0.000001901 -0.000001708 48 1 0.000002596 -0.000000954 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000060 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -4.41D-11 DEPred=-1.43D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.10966829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 -0.00000 0.00000 -0.00000 -0.00000 3.27923 R2 3.24077 -0.00000 0.00000 -0.00000 -0.00000 3.24077 R3 2.56182 0.00000 0.00000 0.00000 0.00000 2.56182 R4 2.54427 -0.00000 0.00000 -0.00000 -0.00000 2.54427 R5 2.65513 -0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 R7 2.54952 0.00000 0.00000 -0.00000 -0.00000 2.54952 R8 2.54120 0.00000 0.00000 0.00000 0.00000 2.54120 R9 2.72578 0.00000 0.00000 0.00000 0.00000 2.72578 R10 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.46474 0.00000 0.00000 0.00000 0.00000 2.46474 R14 2.60058 0.00000 0.00000 0.00000 0.00000 2.60058 R15 2.19841 0.00000 0.00000 0.00000 0.00000 2.19841 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93705 0.00000 0.00000 0.00000 0.00000 2.93706 R19 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R20 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R21 2.95338 -0.00000 0.00000 -0.00000 -0.00000 2.95338 R22 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83815 0.00000 0.00000 0.00000 0.00000 2.83815 R25 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R26 2.06433 0.00000 0.00000 0.00000 0.00000 2.06433 R27 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59185 -0.00000 0.00000 0.00000 0.00000 2.59185 R30 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R31 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 R32 2.70030 0.00000 0.00000 -0.00000 -0.00000 2.70030 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05117 -0.00000 0.00000 -0.00000 -0.00000 2.05117 R37 2.65139 0.00000 0.00000 0.00000 0.00000 2.65139 R38 2.05056 -0.00000 0.00000 -0.00000 -0.00000 2.05056 R39 2.64971 0.00000 0.00000 -0.00000 -0.00000 2.64971 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63572 R44 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R45 2.62198 0.00000 0.00000 0.00000 0.00000 2.62198 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R48 2.63027 -0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.62011 -0.00000 0.00000 -0.00000 -0.00000 2.62011 R51 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 A1 1.56443 0.00000 0.00000 0.00000 0.00000 1.56443 A2 1.85049 -0.00000 0.00000 -0.00000 -0.00000 1.85049 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 -0.00000 0.00000 -0.00000 -0.00000 2.11242 A5 2.25109 0.00000 0.00000 0.00000 0.00000 2.25110 A6 1.78641 -0.00000 0.00000 -0.00000 -0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 -0.00000 0.00000 0.00000 0.00000 1.96126 A9 2.01068 0.00000 0.00000 0.00000 0.00000 2.01068 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15102 -0.00000 0.00000 0.00000 0.00000 2.15102 A12 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21177 0.00000 0.00000 0.00000 0.00000 2.21177 A15 1.94258 -0.00000 0.00000 -0.00000 -0.00000 1.94258 A16 1.90269 -0.00000 0.00000 0.00000 0.00000 1.90269 A17 1.86639 0.00000 0.00000 -0.00000 -0.00000 1.86639 A18 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A19 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A20 1.89780 -0.00000 0.00000 -0.00000 -0.00000 1.89780 A21 1.91675 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.817026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984251 6.706262 2 9 0 -2.014387 10.796721 2.824217 3 9 0 2.463631 9.476465 0.054190 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083068 11.159942 5.095573 6 7 0 2.108603 10.875457 5.924754 7 7 0 2.701066 12.489795 4.454101 8 7 0 -0.529424 7.361503 6.476581 9 7 0 3.815004 4.264355 11.912642 10 6 0 3.051118 11.699777 5.501930 11 6 0 1.454281 12.114820 4.224515 12 6 0 -0.144479 10.404090 5.144576 13 6 0 -0.084111 9.167656 4.204791 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376611 7.099728 3.447347 16 6 0 -1.519676 7.874212 5.800051 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035730 7.764611 19 6 0 3.016112 4.736564 11.211093 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089856 6.417341 10.052412 22 6 0 0.857274 5.852911 10.892010 23 6 0 2.034553 5.316111 10.349396 24 6 0 2.251889 5.351135 8.964619 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203585 9.323561 2.033320 28 6 0 1.350480 9.800568 0.738706 29 6 0 0.394064 10.599757 0.128397 30 6 0 -0.749453 10.926329 0.851611 31 6 0 -0.894097 10.448236 2.145014 32 1 0 4.024324 11.735882 5.972638 33 1 0 0.793128 12.501557 3.462186 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739550 7.104383 8.979591 37 1 0 -0.985692 6.851887 10.484633 38 1 0 0.697487 5.832470 11.965094 39 1 0 3.163875 4.934773 8.549109 40 1 0 1.454606 5.937136 7.061526 41 1 0 1.972565 8.706199 2.480960 42 1 0 0.543258 10.955750 -0.885254 43 1 0 -1.529949 11.547876 0.425551 44 1 0 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6.302277 9.520392 4.940308 5.874668 18 C 2.541743 6.310383 8.754560 4.026057 5.293264 19 C 8.184123 11.505264 12.134594 7.885957 9.077226 20 C 3.979970 7.583789 9.424357 4.683586 5.987955 21 C 4.700469 8.667733 10.763038 5.996172 6.959761 22 C 6.075080 9.888224 11.539882 6.874587 7.862204 23 C 6.759611 10.151813 11.112332 6.676528 7.915702 24 C 6.290315 9.249868 9.821351 5.529439 7.076574 25 C 4.973016 7.936101 8.907128 4.400259 6.065398 26 C 5.254804 2.375983 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602491 4.082157 1.346369 4.033694 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045926 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993134 6.874635 6.524474 4.708024 3.122810 33 H 6.729296 3.345983 4.853474 4.245956 2.133530 34 H 4.077171 4.769231 5.746971 0.978843 3.236516 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214419 10.600125 6.001664 6.793053 37 H 4.426902 8.677666 11.295149 6.499880 7.202852 38 H 6.776670 10.749589 12.580445 7.893374 8.701778 39 H 7.115666 9.692843 9.658207 5.725029 7.416832 40 H 4.911202 7.321493 7.915032 3.567318 5.592916 41 H 6.561675 4.514853 2.593004 2.248523 3.694355 42 H 8.887260 4.508548 2.599744 5.991393 6.008608 43 H 7.368477 2.559787 4.514127 5.766984 5.365394 44 H 4.108785 2.313048 6.128052 3.364909 2.072402 45 H 3.472708 3.844660 6.735637 2.717751 2.046474 46 H 4.221847 4.646619 5.538232 2.604044 5.144140 47 H 3.518546 4.379329 6.626877 3.933248 5.938435 48 H 4.646059 3.475218 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389512 0.000000 9 N 9.081480 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847145 0.000000 11 C 2.203400 1.322040 5.621468 11.238777 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268463 4.342346 2.936243 9.932594 4.233658 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704419 6.833288 3.156345 10.327315 6.707202 16 C 4.710353 6.397644 1.304286 8.879957 5.967912 17 C 5.995938 8.001186 2.305011 7.760187 7.316406 18 C 5.206648 7.320442 1.376170 6.856126 6.510837 19 C 8.151991 10.289256 6.471223 1.163349 9.004560 20 C 5.574093 7.803859 2.454857 5.389471 6.796520 21 C 6.461082 8.718086 3.724410 4.831536 7.647009 22 C 7.173941 9.428387 4.867730 3.509040 8.249349 23 C 7.105580 9.309161 5.075067 2.592284 8.079760 24 C 6.307094 8.456181 4.238822 3.509310 7.275592 25 C 5.490969 7.664810 2.858260 4.832212 6.593734 26 C 3.957326 4.230380 4.394375 11.253223 4.541362 27 C 4.286105 4.257660 5.157089 11.402459 4.592498 28 C 5.350255 4.781233 6.512011 12.711427 5.402543 29 C 6.050902 5.254162 7.185997 13.809727 6.094657 30 C 5.823045 5.227661 6.663083 13.695348 6.055413 31 C 4.846149 4.735509 5.331358 12.482891 5.329162 32 H 2.100622 2.150663 6.334490 9.547312 1.081666 33 H 3.230931 2.150410 6.103759 12.181684 3.146732 34 H 3.242910 4.991476 1.871943 8.084208 4.357457 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859855 8.892864 3.349004 7.722094 8.169676 37 H 6.823215 9.041322 4.066001 5.637483 8.038980 38 H 7.994290 10.234711 5.828123 3.490079 9.040872 39 H 6.579708 8.605907 4.881070 3.490957 7.420465 40 H 5.109498 7.161680 2.511445 5.648274 6.179743 41 H 4.072334 4.328926 4.902361 10.586840 4.387602 42 H 6.988058 5.959710 8.262316 14.807606 6.902105 43 H 6.628155 5.917594 7.425748 14.614084 6.839508 44 H 3.262655 3.967571 4.052661 10.891573 4.125047 45 H 2.527286 4.201077 2.745479 9.134496 3.762566 46 H 5.591100 6.853014 2.959149 9.580232 6.575725 47 H 6.617684 7.836871 3.472864 10.541552 7.684961 48 H 6.028994 6.810041 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619402 4.331686 4.226574 3.661960 4.345279 19 C 10.280576 8.883288 8.850662 8.888981 9.228018 20 C 7.320897 5.299320 5.225562 4.916104 5.463685 21 C 8.295180 6.323291 6.462116 6.129654 6.763747 22 C 9.166429 7.399307 7.522808 7.323883 7.871964 23 C 9.169151 7.597753 7.555085 7.514611 7.902886 24 C 8.297723 6.772567 6.532893 6.569572 6.831097 25 C 7.331464 5.582436 5.284257 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494181 5.048799 4.347016 5.135728 5.138182 30 C 4.200647 4.366724 3.844402 4.425719 4.666267 31 C 3.552000 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552558 33 H 1.080664 2.847615 3.526458 4.801394 5.821318 34 H 4.364510 2.663456 1.921354 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685930 5.840134 4.953269 5.697661 37 H 8.534695 6.468539 6.753669 6.299220 7.052491 38 H 9.997861 8.253973 8.482727 8.257848 8.857756 39 H 8.554408 7.242201 6.880393 7.045087 7.164567 40 H 6.797971 5.117172 4.578738 4.582197 4.736001 41 H 3.863586 3.802573 2.722949 3.875164 3.838182 42 H 5.318189 6.093944 5.431337 6.189489 6.109519 43 H 4.864071 5.049453 4.694523 5.099557 5.379664 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181705 2.753186 4.188166 46 H 5.988326 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419084 7.308474 28 C 6.129099 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201890 7.933825 12.641659 9.044855 31 C 4.514005 6.830160 6.574581 11.406434 7.713092 32 H 6.758566 7.926621 7.031012 8.800474 7.105343 33 H 5.676882 7.564088 7.156317 11.192959 8.008633 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646876 6.839744 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765703 8.639048 13.542103 9.826073 44 H 3.359332 5.080114 4.953216 9.799770 6.063431 45 H 2.559073 3.872508 3.486172 8.044688 4.415596 46 H 2.756284 4.797771 4.168815 8.517944 5.050222 47 H 2.702938 4.532674 4.420991 9.432991 5.596839 48 H 3.435156 5.726844 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849424 6.649561 27 C 8.626989 9.520596 9.268618 8.057420 6.989163 28 C 10.013287 10.904900 10.627496 9.395512 8.354349 29 C 10.780207 11.772956 11.622260 10.444059 9.319505 30 C 10.267462 11.363572 11.376869 10.291343 9.073668 31 C 8.911895 10.034653 10.110766 9.076601 7.823988 32 H 7.864980 8.296974 8.020514 7.270383 6.782681 33 H 9.012681 9.970501 10.030226 9.139655 8.090999 34 H 5.029860 5.920570 5.767983 4.661204 3.470829 35 H 6.797953 8.064099 8.383661 7.524505 6.151329 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951586 8.567895 7.305636 6.341102 42 H 11.858774 12.839062 12.658864 11.460852 10.359852 43 H 11.003304 12.152293 12.248398 11.207925 9.956681 44 H 7.009004 8.164333 8.484999 7.726773 6.498036 45 H 5.334352 6.431891 6.740051 6.042481 4.861828 46 H 6.414722 7.393657 7.255677 6.089229 4.861905 47 H 6.811120 7.960440 8.092356 7.110087 5.798267 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412401 6.187805 6.973143 7.047641 33 H 3.029305 3.508531 3.875994 3.858788 3.417016 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586967 10.019022 9.199555 37 H 8.272371 9.073412 10.446794 11.099634 10.461930 38 H 9.975284 10.539639 11.924931 12.764266 12.310586 39 H 8.075295 8.096895 9.379059 10.520089 10.510202 40 H 5.840321 6.067433 7.410465 8.422176 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960293 4.030880 45 H 3.453173 4.465110 5.683954 6.108612 5.413791 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985353 4.936077 0.000000 35 H 2.822182 7.099968 4.713909 3.478380 0.000000 36 H 7.829335 8.731698 8.488289 5.171524 5.219350 37 H 9.082475 8.325369 9.186824 5.558743 6.815432 38 H 10.966878 9.045863 10.806725 6.942832 8.936765 39 H 9.374319 7.323500 9.420905 4.961548 8.060676 40 H 7.073791 6.435416 7.515612 2.703074 5.604243 41 H 3.371247 5.057718 4.093729 3.176214 4.531419 42 H 3.392061 7.730272 4.620843 6.934218 6.071496 43 H 2.137771 7.852100 3.940476 6.552809 4.572808 44 H 2.797308 5.163312 2.684343 3.641834 2.564980 45 H 4.096397 4.613531 3.793066 2.552805 3.055603 46 H 4.260119 7.310131 6.158549 2.615639 3.063795 47 H 4.433353 8.529830 6.745891 3.862467 2.517341 48 H 3.079645 7.765026 5.621509 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732041 9.991643 7.243294 5.377506 42 H 11.087155 12.184157 13.834855 11.494650 9.442899 43 H 9.714904 11.114569 13.068603 11.478558 9.188260 44 H 5.966029 7.011605 8.965298 8.253391 6.074673 45 H 4.771270 5.428285 7.243949 6.627366 4.575177 46 H 5.814008 6.860874 8.424753 6.308687 3.967773 47 H 5.432698 7.011856 8.900489 7.515377 5.117025 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509782 0.000000 45 H 4.539674 7.164238 6.067645 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916982 6.925731 6.014432 4.911440 4.844898 48 H 3.563077 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8676280027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8132217154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1560.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3499 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2391 71. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26365853 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 -0.000000282 -0.000003006 -0.000001884 2 9 -0.000000393 -0.000001649 -0.000000886 3 9 0.000002181 0.000002622 0.000001247 4 8 0.000000638 0.000000761 0.000000424 5 7 -0.000002053 0.000000857 0.000000837 6 7 -0.000002181 0.000001340 0.000001096 7 7 -0.000002772 0.000002177 0.000001795 8 7 0.000000365 -0.000000932 -0.000000582 9 7 0.000000084 0.000001990 0.000001183 10 6 -0.000002711 0.000002304 0.000002197 11 6 -0.000002556 0.000000980 0.000001207 12 6 -0.000001403 -0.000000421 -0.000000051 13 6 0.000000210 -0.000000087 -0.000000211 14 6 0.000000749 -0.000001277 -0.000000959 15 6 0.000002301 -0.000001100 -0.000001092 16 6 0.000000392 -0.000001670 -0.000001058 17 6 -0.000000355 -0.000002550 -0.000001639 18 6 0.000000116 -0.000001378 -0.000000908 19 6 0.000000304 0.000001290 0.000001058 20 6 0.000000029 -0.000000673 -0.000000394 21 6 -0.000000721 -0.000001019 -0.000000705 22 6 -0.000000693 -0.000000369 -0.000000096 23 6 -0.000000046 0.000000757 0.000000394 24 6 0.000000780 0.000001098 0.000000407 25 6 0.000000693 0.000000414 0.000000131 26 6 0.000000412 0.000000242 -0.000000007 27 6 0.000001214 0.000001279 0.000000555 28 6 0.000001384 0.000001578 0.000000870 29 6 0.000001155 0.000000881 0.000000281 30 6 0.000000481 -0.000000224 -0.000000223 31 6 0.000000093 -0.000000562 -0.000000244 32 1 -0.000002953 0.000003069 0.000002483 33 1 -0.000002282 0.000000712 0.000000866 34 1 0.000000606 0.000000386 0.000000283 35 1 0.000000322 -0.000001953 -0.000001346 36 1 -0.000000677 -0.000003151 -0.000001855 37 1 -0.000001286 -0.000001874 -0.000000963 38 1 -0.000001215 -0.000000680 -0.000000185 39 1 0.000001392 0.000001902 0.000000995 40 1 0.000001324 0.000000698 0.000000227 41 1 0.000001429 0.000001865 0.000000889 42 1 0.000001361 0.000001154 0.000000481 43 1 0.000000140 -0.000000807 -0.000000548 44 1 -0.000001881 -0.000001025 -0.000000393 45 1 -0.000001709 -0.000000608 -0.000000103 46 1 0.000002701 -0.000000430 -0.000000768 47 1 0.000002715 -0.000001949 -0.000001726 48 1 0.000002597 -0.000000961 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001346 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 0.000000050 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= 2.82D-11 DEPred=-8.82D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00298 0.00363 0.00509 0.00796 Eigenvalues --- 0.00889 0.00991 0.01519 0.01644 0.01659 Eigenvalues --- 0.01816 0.01908 0.02048 0.02065 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02217 0.02226 0.02235 Eigenvalues --- 0.02239 0.02243 0.02292 0.02351 0.02459 Eigenvalues --- 0.02494 0.02644 0.03207 0.03949 0.04710 Eigenvalues --- 0.04897 0.04998 0.05300 0.05554 0.05595 Eigenvalues --- 0.05646 0.06106 0.06728 0.06893 0.07142 Eigenvalues --- 0.07683 0.08485 0.08585 0.09484 0.12813 Eigenvalues --- 0.15405 0.15742 0.15877 0.15947 0.15992 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16022 Eigenvalues --- 0.16065 0.16110 0.16230 0.17291 0.18648 Eigenvalues --- 0.19506 0.20832 0.21527 0.22020 0.22189 Eigenvalues --- 0.22786 0.22994 0.23485 0.23759 0.24045 Eigenvalues --- 0.24483 0.24756 0.24953 0.24975 0.25094 Eigenvalues --- 0.25244 0.25647 0.25847 0.26038 0.28015 Eigenvalues --- 0.28776 0.29901 0.30286 0.30722 0.31933 Eigenvalues --- 0.33502 0.33770 0.34406 0.34512 0.34605 Eigenvalues --- 0.34706 0.34859 0.34968 0.35304 0.35368 Eigenvalues --- 0.35377 0.35396 0.35429 0.35476 0.35508 Eigenvalues --- 0.35917 0.36045 0.36222 0.37001 0.37098 Eigenvalues --- 0.41306 0.41582 0.42308 0.42737 0.43396 Eigenvalues --- 0.43575 0.44257 0.45388 0.46499 0.46665 Eigenvalues --- 0.46999 0.47275 0.47445 0.47573 0.48169 Eigenvalues --- 0.48334 0.49278 0.49573 0.52002 0.52530 Eigenvalues --- 0.53928 0.54502 0.54949 0.56246 0.59605 Eigenvalues --- 0.64192 0.67492 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.15278747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58155758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27923 0.00000 0.00000 0.00000 0.00000 3.27923 R2 3.24077 -0.00000 0.00000 0.00000 0.00000 3.24077 R3 2.56182 -0.00000 0.00000 -0.00000 -0.00000 2.56182 R4 2.54427 0.00000 0.00000 0.00000 0.00000 2.54427 R5 2.65513 0.00000 0.00000 -0.00000 -0.00000 2.65513 R6 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 R7 2.54952 0.00000 0.00000 0.00000 0.00000 2.54952 R8 2.54120 -0.00000 0.00000 -0.00000 -0.00000 2.54120 R9 2.72578 -0.00000 0.00000 -0.00000 -0.00000 2.72578 R10 2.49746 -0.00000 0.00000 -0.00000 -0.00000 2.49746 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.46474 -0.00000 0.00000 -0.00000 -0.00000 2.46474 R14 2.60058 -0.00000 0.00000 -0.00000 -0.00000 2.60058 R15 2.19841 -0.00000 0.00000 -0.00000 -0.00000 2.19841 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93706 -0.00000 0.00000 -0.00000 -0.00000 2.93706 R19 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R20 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R21 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R22 2.87278 -0.00000 0.00000 -0.00000 -0.00000 2.87278 R23 2.89694 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83815 -0.00000 0.00000 -0.00000 -0.00000 2.83815 R25 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R26 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R27 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 -0.00000 0.00000 -0.00000 -0.00000 2.59185 R30 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R31 2.77178 -0.00000 0.00000 -0.00000 -0.00000 2.77178 R32 2.70030 0.00000 0.00000 0.00000 0.00000 2.70030 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65127 -0.00000 0.00000 -0.00000 -0.00000 2.65127 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61887 R36 2.05117 -0.00000 0.00000 0.00000 0.00000 2.05117 R37 2.65139 0.00000 0.00000 -0.00000 -0.00000 2.65139 R38 2.05056 0.00000 0.00000 0.00000 0.00000 2.05056 R39 2.64971 0.00000 0.00000 0.00000 0.00000 2.64971 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63572 0.00000 0.00000 0.00000 0.00000 2.63572 R44 2.63934 -0.00000 0.00000 -0.00000 -0.00000 2.63934 R45 2.62198 -0.00000 0.00000 -0.00000 -0.00000 2.62198 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R48 2.63027 0.00000 0.00000 -0.00000 -0.00000 2.63027 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.62011 0.00000 0.00000 0.00000 0.00000 2.62011 R51 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 1.56443 -0.00000 0.00000 -0.00000 -0.00000 1.56443 A2 1.85049 0.00000 0.00000 0.00000 0.00000 1.85049 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11242 0.00000 0.00000 0.00000 0.00000 2.11242 A5 2.25110 -0.00000 0.00000 -0.00000 -0.00000 2.25109 A6 1.78641 0.00000 0.00000 0.00000 0.00000 1.78641 A7 1.78448 0.00000 0.00000 0.00000 0.00000 1.78448 A8 1.96126 0.00000 0.00000 -0.00000 -0.00000 1.96126 A9 2.01068 -0.00000 0.00000 -0.00000 -0.00000 2.01068 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15102 A12 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21177 -0.00000 0.00000 -0.00000 -0.00000 2.21177 A15 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A16 1.90269 0.00000 0.00000 -0.00000 -0.00000 1.90269 A17 1.86639 -0.00000 0.00000 0.00000 0.00000 1.86639 A18 1.93474 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A19 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A21 1.91674 -0.00000 0.00000 0.00000 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2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A60 2.08824 -0.00000 0.00000 -0.00000 -0.00000 2.08824 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A63 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A64 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A65 2.09345 -0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A67 2.13671 -0.00000 0.00000 -0.00000 -0.00000 2.13671 A68 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A71 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A72 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.13572 0.00000 0.00000 0.00000 0.00000 2.13572 A75 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 A76 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A77 2.11950 0.00000 0.00000 0.00000 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-0.00000 1.32969 D67 0.27589 -0.00000 0.00000 -0.00000 -0.00000 0.27588 D68 -2.86759 0.00000 0.00000 -0.00000 -0.00000 -2.86760 D69 -0.01406 0.00000 0.00000 -0.00000 -0.00000 -0.01406 D70 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D71 3.10075 0.00000 0.00000 -0.00000 -0.00000 3.10075 D72 -0.02843 -0.00000 0.00000 -0.00000 -0.00000 -0.02844 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28468 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29981 -0.00000 0.00000 -0.00002 -0.00002 -0.29983 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13301 0.00000 0.00000 0.00000 0.00000 3.13301 D78 -0.02827 -0.00000 0.00000 -0.00000 -0.00000 -0.02827 D79 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D80 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D81 -3.13640 0.00000 0.00000 0.00000 0.00000 -3.13640 D82 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D83 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D84 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D87 -3.11527 0.00000 0.00000 0.00000 0.00000 -3.11527 D88 0.01632 0.00000 0.00000 0.00000 0.00000 0.01632 D89 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D90 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D91 0.00670 0.00000 0.00000 0.00000 0.00000 0.00671 D92 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D94 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D95 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13275 D99 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D100 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D101 -3.10351 0.00000 0.00000 0.00000 0.00000 -3.10351 D102 0.03240 0.00000 0.00000 0.00000 0.00000 0.03241 D103 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D104 3.13692 -0.00000 0.00000 -0.00000 -0.00000 3.13692 D105 -0.02774 -0.00000 0.00000 -0.00000 -0.00000 -0.02774 D106 3.10240 -0.00000 0.00000 -0.00000 -0.00000 3.10240 D107 -3.13142 0.00000 0.00000 0.00000 0.00000 -3.13141 D108 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D109 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D110 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D113 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D114 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D115 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D119 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D120 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D121 3.13079 -0.00000 0.00000 -0.00000 -0.00000 3.13079 D122 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D123 -0.00976 -0.00000 0.00000 -0.00000 -0.00000 -0.00976 D124 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.214833D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7353 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3464 -DE/DX = 0.0 ! ! R5 R(4,13) 1.405 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9788 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3447 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4424 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.322 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3043 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1633 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0911 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5629 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.533 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5019 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0811 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4668 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4289 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4031 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4022 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3866 -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) 1.3948 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3967 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3875 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3878 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3919 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3865 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.635 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0253 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7552 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0325 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.9782 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3539 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2433 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3719 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2033 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5504 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2446 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4414 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8315 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7252 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.3014 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.016 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.9361 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8524 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8863 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7358 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8214 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5972 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3429 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4603 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9873 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5942 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1383 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6744 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2907 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6674 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3978 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6226 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0874 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5122 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4828 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7272 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5477 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4269 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5616 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.5183 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.92 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3808 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7884 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8133 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0445 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3885 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5633 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2163 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7156 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0679 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7202 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2014 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0689 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6683 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4084 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9209 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8899 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.948 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1617 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6476 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9208 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4312 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7317 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3203 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9461 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3285 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4244 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2113 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9669 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6028 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4295 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6303 -DE/DX = 0.0 ! ! A73 A(3,28,29) 119.0016 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.368 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.217 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3446 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4384 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3085 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4269 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2646 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.362 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7066 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9283 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9971 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0269 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0422 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9433 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4277 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1802 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.5516 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.3644 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0967 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.486 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.4036 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5757 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8939 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9719 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.4977 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.0717 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.3469 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.9536 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.7714 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.81 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.2032 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2577 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2908 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0706 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6106 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3827 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8904 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.5045 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5937 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8551 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8005 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.1077 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.7065 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.2223 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.6253 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7759 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2952 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.1562 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.4426 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5137 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.612 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8177 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7994 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2578 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3125 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0703 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.1651 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.4052 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.0224 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9793 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7408 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9108 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8507 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7135 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.525 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6368 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7571 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2414 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.7969 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.3233 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3248 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1661 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7136 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2878 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9838 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1242 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7065 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1855 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8069 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3011 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8055 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9056 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6597 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6292 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5662 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3117 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1791 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.943 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5083 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6199 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.613 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2588 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7023 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.2108 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4171 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9087 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3927 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8196 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4916 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9352 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8139 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0283 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3842 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4014 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9935 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2158 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.221 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9988 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0052 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4936 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7713 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.283 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8182 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8567 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0572 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.732 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5894 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7543 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4168 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0731 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8644 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0028 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1923 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6693 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9112 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0566 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0501 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9177 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0349 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9736 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9325 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0062 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.381 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.027 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.559 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984251 6.706262 2 9 0 -2.014387 10.796721 2.824217 3 9 0 2.463631 9.476465 0.054190 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083068 11.159942 5.095573 6 7 0 2.108603 10.875457 5.924754 7 7 0 2.701066 12.489795 4.454101 8 7 0 -0.529424 7.361503 6.476581 9 7 0 3.815004 4.264355 11.912642 10 6 0 3.051118 11.699777 5.501930 11 6 0 1.454281 12.114820 4.224515 12 6 0 -0.144479 10.404090 5.144576 13 6 0 -0.084111 9.167656 4.204791 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376611 7.099728 3.447347 16 6 0 -1.519676 7.874212 5.800051 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035730 7.764611 19 6 0 3.016112 4.736564 11.211093 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089856 6.417341 10.052412 22 6 0 0.857274 5.852911 10.892010 23 6 0 2.034553 5.316111 10.349396 24 6 0 2.251889 5.351135 8.964619 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203585 9.323561 2.033320 28 6 0 1.350480 9.800568 0.738706 29 6 0 0.394064 10.599757 0.128397 30 6 0 -0.749453 10.926329 0.851611 31 6 0 -0.894097 10.448236 2.145014 32 1 0 4.024324 11.735882 5.972638 33 1 0 0.793128 12.501557 3.462186 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739550 7.104383 8.979591 37 1 0 -0.985692 6.851887 10.484633 38 1 0 0.697487 5.832470 11.965094 39 1 0 3.163875 4.934773 8.549109 40 1 0 1.454606 5.937136 7.061526 41 1 0 1.972565 8.706199 2.480960 42 1 0 0.543258 10.955750 -0.885254 43 1 0 -1.529949 11.547876 0.425551 44 1 0 -0.974894 11.057113 4.874057 45 1 0 -0.276501 10.078922 6.177712 46 1 0 -0.498335 6.482904 3.651044 47 1 0 -2.273696 6.494705 3.601349 48 1 0 -1.346464 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414209 3.858135 5.491411 2.827822 0.000000 6 N 5.917871 5.159318 6.045391 3.047660 1.349146 7 N 7.604109 5.268635 5.338142 4.416488 2.190414 8 N 2.553794 5.229302 7.394495 2.727037 4.351488 9 N 9.344855 12.619551 13.023639 8.918792 10.073978 10 C 7.198372 5.800430 5.913217 3.990470 2.080810 11 C 6.559024 3.966090 5.036995 3.753271 1.344743 12 C 4.052473 3.005791 5.794373 2.422953 1.442423 13 C 4.016680 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985708 5.900306 2.441652 3.831605 15 C 3.744804 3.803000 5.648881 2.946807 5.025138 16 C 1.735294 4.200165 7.172786 2.922469 4.250481 17 C 1.714943 6.302277 9.520392 4.940308 5.874668 18 C 2.541743 6.310383 8.754560 4.026057 5.293264 19 C 8.184123 11.505264 12.134594 7.885957 9.077226 20 C 3.979970 7.583789 9.424357 4.683586 5.987955 21 C 4.700469 8.667733 10.763038 5.996172 6.959761 22 C 6.075080 9.888224 11.539882 6.874587 7.862204 23 C 6.759611 10.151813 11.112332 6.676528 7.915702 24 C 6.290315 9.249868 9.821351 5.529439 7.076574 25 C 4.973016 7.936101 8.907128 4.400259 6.065398 26 C 5.254804 2.375983 3.627868 2.357661 2.958243 27 C 6.423555 3.626439 2.351181 2.647255 3.572704 28 C 7.602491 4.082157 1.346369 4.033694 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045926 30 C 6.926563 2.346919 3.614125 4.796943 4.628598 31 C 5.593917 1.355657 4.073110 3.684525 3.622362 32 H 7.993134 6.874635 6.524474 4.708024 3.122810 33 H 6.729296 3.345983 4.853474 4.245956 2.133530 34 H 4.077171 4.769231 5.746971 0.978843 3.236516 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451056 7.214419 10.600125 6.001664 6.793053 37 H 4.426902 8.677666 11.295149 6.499880 7.202852 38 H 6.776670 10.749589 12.580445 7.893374 8.701778 39 H 7.115666 9.692843 9.658207 5.725029 7.416832 40 H 4.911202 7.321493 7.915032 3.567318 5.592916 41 H 6.561675 4.514853 2.593004 2.248523 3.694355 42 H 8.887260 4.508548 2.599744 5.991393 6.008608 43 H 7.368477 2.559787 4.514127 5.766984 5.365394 44 H 4.108785 2.313048 6.128052 3.364909 2.072402 45 H 3.472708 3.844660 6.735637 2.717751 2.046474 46 H 4.221847 4.646619 5.538232 2.604044 5.144140 47 H 3.518546 4.379329 6.626877 3.933248 5.938435 48 H 4.646059 3.475218 4.927552 3.337847 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389512 0.000000 9 N 9.081480 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847145 0.000000 11 C 2.203400 1.322040 5.621468 11.238777 2.086609 12 C 2.430481 3.595003 3.343614 9.958944 3.466748 13 C 3.268463 4.342346 2.936243 9.932594 4.233658 14 C 4.599275 5.839085 2.466981 10.019226 5.691015 15 C 5.704419 6.833288 3.156345 10.327315 6.707202 16 C 4.710353 6.397644 1.304286 8.879957 5.967912 17 C 5.995938 8.001186 2.305011 7.760187 7.316406 18 C 5.206648 7.320442 1.376170 6.856126 6.510837 19 C 8.151991 10.289256 6.471223 1.163349 9.004560 20 C 5.574093 7.803859 2.454857 5.389471 6.796520 21 C 6.461082 8.718086 3.724410 4.831536 7.647009 22 C 7.173941 9.428387 4.867730 3.509040 8.249349 23 C 7.105580 9.309161 5.075067 2.592284 8.079760 24 C 6.307094 8.456181 4.238822 3.509310 7.275592 25 C 5.490969 7.664810 2.858260 4.832212 6.593734 26 C 3.957326 4.230380 4.394375 11.253223 4.541362 27 C 4.286105 4.257660 5.157089 11.402459 4.592498 28 C 5.350255 4.781233 6.512011 12.711427 5.402543 29 C 6.050902 5.254162 7.185997 13.809727 6.094657 30 C 5.823045 5.227661 6.663083 13.695348 6.055413 31 C 4.846149 4.735509 5.331358 12.482891 5.329162 32 H 2.100622 2.150663 6.334490 9.547312 1.081666 33 H 3.230931 2.150410 6.103759 12.181684 3.146732 34 H 3.242910 4.991476 1.871943 8.084208 4.357457 35 H 5.084452 6.085213 3.317764 10.924895 6.118983 36 H 6.859855 8.892864 3.349004 7.722094 8.169676 37 H 6.823215 9.041322 4.066001 5.637483 8.038980 38 H 7.994290 10.234711 5.828123 3.490079 9.040872 39 H 6.579708 8.605907 4.881070 3.490957 7.420465 40 H 5.109498 7.161680 2.511445 5.648274 6.179743 41 H 4.072334 4.328926 4.902361 10.586840 4.387602 42 H 6.988058 5.959710 8.262316 14.807606 6.902105 43 H 6.628155 5.917594 7.425748 14.614084 6.839508 44 H 3.262655 3.967571 4.052661 10.891573 4.125047 45 H 2.527286 4.201077 2.745479 9.134496 3.762566 46 H 5.591100 6.853014 2.959149 9.580232 6.575725 47 H 6.617684 7.836871 3.472864 10.541552 7.684961 48 H 6.028994 6.810041 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562862 0.000000 15 C 5.811118 3.913764 2.553548 1.532997 0.000000 16 C 5.413824 2.953150 2.505733 1.501883 2.481030 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619402 4.331686 4.226574 3.661960 4.345279 19 C 10.280576 8.883288 8.850662 8.888981 9.228018 20 C 7.320897 5.299320 5.225562 4.916104 5.463685 21 C 8.295180 6.323291 6.462116 6.129654 6.763747 22 C 9.166429 7.399307 7.522808 7.323883 7.871964 23 C 9.169151 7.597753 7.555085 7.514611 7.902886 24 C 8.297723 6.772567 6.532893 6.569572 6.831097 25 C 7.331464 5.582436 5.284257 5.209782 5.523498 26 C 3.187094 2.502824 1.520208 2.534755 3.001397 27 C 3.557430 3.558755 2.529378 3.631770 3.688132 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494181 5.048799 4.347016 5.135728 5.138182 30 C 4.200647 4.366724 3.844402 4.425719 4.666267 31 C 3.552000 3.092127 2.557078 3.118734 3.625107 32 H 3.131238 4.454018 5.157548 6.595791 7.552558 33 H 1.080664 2.847615 3.526458 4.801394 5.821318 34 H 4.364510 2.663456 1.921354 2.472200 3.049018 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685930 5.840134 4.953269 5.697661 37 H 8.534695 6.468539 6.753669 6.299220 7.052491 38 H 9.997861 8.253973 8.482727 8.257848 8.857756 39 H 8.554408 7.242201 6.880393 7.045087 7.164567 40 H 6.797971 5.117172 4.578738 4.582197 4.736001 41 H 3.863586 3.802573 2.722949 3.875164 3.838182 42 H 5.318189 6.093944 5.431337 6.189489 6.109519 43 H 4.864071 5.049453 4.694523 5.099557 5.379664 44 H 2.727919 1.090509 2.193504 2.811185 4.225846 45 H 3.309905 1.091116 2.181705 2.753186 4.188166 46 H 5.988326 4.210885 2.772383 2.166502 1.092398 47 H 6.772876 4.711519 3.507577 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227411 1.371546 0.000000 19 C 7.726421 6.610159 5.692782 0.000000 20 C 3.590448 2.535616 1.466762 4.226123 0.000000 21 C 4.716930 3.032163 2.500746 3.716799 1.403201 22 C 5.971901 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205643 4.263856 1.428935 2.797188 24 C 5.532188 4.942877 3.760028 2.451199 2.424731 25 C 4.148581 3.760436 2.481918 3.717154 1.402991 26 C 3.850544 6.217399 5.715612 10.202077 6.705110 27 C 4.868781 7.214311 6.515926 10.419084 7.308474 28 C 6.129099 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494952 30 C 5.864786 8.201890 7.933825 12.641659 9.044855 31 C 4.514005 6.830160 6.574581 11.406434 7.713092 32 H 6.758566 7.926621 7.031012 8.800474 7.105343 33 H 5.676882 7.564088 7.156317 11.192959 8.008633 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332264 9.781118 5.694179 36 H 3.491447 1.081057 2.215518 6.611643 2.942260 37 H 4.824479 2.746884 2.727971 4.584405 2.163212 38 H 6.862381 5.077634 4.648244 2.673116 3.409002 39 H 6.175214 5.882383 4.631249 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236282 9.646876 6.839744 42 H 7.644924 10.048575 9.603941 13.824430 10.567569 43 H 6.510081 8.765703 8.639048 13.542103 9.826073 44 H 3.359332 5.080114 4.953216 9.799770 6.063431 45 H 2.559073 3.872508 3.486172 8.044688 4.415596 46 H 2.756284 4.797771 4.168815 8.517944 5.050222 47 H 2.702938 4.532674 4.420991 9.432991 5.596839 48 H 3.435156 5.726844 5.396893 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402165 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967994 8.999665 8.949209 7.849424 6.649561 27 C 8.626989 9.520596 9.268618 8.057420 6.989163 28 C 10.013287 10.904900 10.627496 9.395512 8.354349 29 C 10.780207 11.772956 11.622260 10.444059 9.319505 30 C 10.267462 11.363572 11.376869 10.291343 9.073668 31 C 8.911895 10.034653 10.110766 9.076601 7.823988 32 H 7.864980 8.296974 8.020514 7.270383 6.782681 33 H 9.012681 9.970501 10.030226 9.139655 8.090999 34 H 5.029860 5.920570 5.767983 4.661204 3.470829 35 H 6.797953 8.064099 8.383661 7.524505 6.151329 36 H 2.940043 4.261535 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390984 3.878740 3.406592 38 H 2.149496 1.085107 2.159827 3.413311 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144953 1.084695 41 H 8.174310 8.951586 8.567895 7.305636 6.341102 42 H 11.858774 12.839062 12.658864 11.460852 10.359852 43 H 11.003304 12.152293 12.248398 11.207925 9.956681 44 H 7.009004 8.164333 8.484999 7.726773 6.498036 45 H 5.334352 6.431891 6.740051 6.042481 4.861828 46 H 6.414722 7.393657 7.255677 6.089229 4.861905 47 H 6.811120 7.960440 8.092356 7.110087 5.798267 48 H 7.818085 8.910453 8.888920 7.764450 6.488290 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409108 1.387494 0.000000 29 C 2.827361 2.431611 1.387773 0.000000 30 C 2.445077 2.789204 2.385332 1.391876 0.000000 31 C 1.396676 2.382780 2.726776 2.397720 1.386501 32 H 5.507438 5.412401 6.187805 6.973143 7.047641 33 H 3.029305 3.508531 3.875994 3.858788 3.417016 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761856 4.048071 5.009114 5.062308 4.101969 36 H 7.271817 8.289979 9.586967 10.019022 9.199555 37 H 8.272371 9.073412 10.446794 11.099634 10.461930 38 H 9.975284 10.539639 11.924931 12.764266 12.310586 39 H 8.075295 8.096895 9.379059 10.520089 10.510202 40 H 5.840321 6.067433 7.410465 8.422176 8.265166 41 H 2.147219 1.082981 2.149437 3.407606 3.872098 42 H 3.911817 3.408539 2.150185 1.084655 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960293 4.030880 45 H 3.453173 4.465110 5.683954 6.108612 5.413791 46 H 3.330037 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748961 5.679623 6.002482 5.433569 48 H 2.665094 3.207621 3.966949 4.283551 3.885965 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966108 4.162843 0.000000 34 H 4.428292 4.985353 4.936077 0.000000 35 H 2.822182 7.099968 4.713909 3.478380 0.000000 36 H 7.829335 8.731698 8.488289 5.171524 5.219350 37 H 9.082475 8.325369 9.186824 5.558743 6.815432 38 H 10.966878 9.045863 10.806725 6.942832 8.936765 39 H 9.374319 7.323500 9.420905 4.961548 8.060676 40 H 7.073791 6.435416 7.515612 2.703074 5.604243 41 H 3.371247 5.057718 4.093729 3.176214 4.531419 42 H 3.392061 7.730272 4.620843 6.934218 6.071496 43 H 2.137771 7.852100 3.940476 6.552809 4.572808 44 H 2.797308 5.163312 2.684343 3.641834 2.564980 45 H 4.096397 4.613531 3.793066 2.552805 3.055603 46 H 4.260119 7.310131 6.158549 2.615639 3.063795 47 H 4.433353 8.529830 6.745891 3.862467 2.517341 48 H 3.079645 7.765026 5.621509 3.717311 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757351 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732041 9.991643 7.243294 5.377506 42 H 11.087155 12.184157 13.834855 11.494650 9.442899 43 H 9.714904 11.114569 13.068603 11.478558 9.188260 44 H 5.966029 7.011605 8.965298 8.253391 6.074673 45 H 4.771270 5.428285 7.243949 6.627366 4.575177 46 H 5.814008 6.860874 8.424753 6.308687 3.967773 47 H 5.432698 7.011856 8.900489 7.515377 5.117025 48 H 6.732082 8.111645 9.907444 8.018072 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293575 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956905 4.509782 0.000000 45 H 4.539674 7.164238 6.067645 1.773169 0.000000 46 H 3.523845 6.455173 6.092780 4.758808 4.400522 47 H 4.916982 6.925731 6.014432 4.911440 4.844898 48 H 3.563077 5.188438 4.586213 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774229 1.773328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327075 0.0737508 0.0661743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01848 -24.77258 -24.76044 -19.19267 -14.46395 Alpha occ. eigenvalues -- -14.39605 -14.39581 -14.38007 -14.36519 -10.30879 Alpha occ. eigenvalues -- -10.30482 -10.30029 -10.29961 -10.27752 -10.27114 Alpha occ. eigenvalues -- -10.26652 -10.26578 -10.26173 -10.26032 -10.25724 Alpha occ. eigenvalues -- -10.25336 -10.24628 -10.24569 -10.24440 -10.24392 Alpha occ. eigenvalues -- -10.23719 -10.23621 -10.23465 -10.23402 -10.23044 Alpha occ. eigenvalues -- -10.20804 -8.03492 -5.98138 -5.97765 -5.97502 Alpha occ. eigenvalues -- -1.25678 -1.24760 -1.10802 -1.05978 -1.01012 Alpha occ. eigenvalues -- -0.93513 -0.92874 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H -0.000000 0.000051 0.002351 0.000060 -0.000051 -0.000036 35 H 0.000003 0.000765 0.000160 0.004716 -0.003196 -0.003273 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000086 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000051 0.000002 -0.000013 42 H -0.004871 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509847 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518673 -0.019988 -0.000013 -0.000002 -0.000006 45 H -0.000000 -0.019988 0.512230 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000009 0.543203 -0.026436 -0.025269 47 H -0.000000 -0.000002 -0.000002 -0.026436 0.545819 -0.025515 48 H -0.000001 -0.000006 -0.000002 -0.025269 -0.025515 0.542225 Mulliken charges: 1 1 S 0.347091 2 F -0.299709 3 F -0.304521 4 O -0.596214 5 N -0.283566 6 N -0.290399 7 N -0.524409 8 N -0.537138 9 N -0.539073 10 C 0.180876 11 C 0.272960 12 C -0.114383 13 C 0.239281 14 C -0.175099 15 C -0.377337 16 C 0.064305 17 C -0.396876 18 C 0.271516 19 C 0.282906 20 C 0.060128 21 C -0.154638 22 C -0.115515 23 C 0.038982 24 C -0.111876 25 C -0.144559 26 C -0.048060 27 C -0.183514 28 C 0.354283 29 C -0.186087 30 C -0.182468 31 C 0.330666 32 H 0.162214 33 H 0.186986 34 H 0.356934 35 H 0.172795 36 H 0.210111 37 H 0.164122 38 H 0.175956 39 H 0.175332 40 H 0.169446 41 H 0.177008 42 H 0.172801 43 H 0.175691 44 H 0.182627 45 H 0.183444 46 H 0.152851 47 H 0.151504 48 H 0.152626 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.347091 2 F -0.299709 3 F -0.304521 4 O -0.239281 5 N -0.283566 6 N -0.290399 7 N -0.524409 8 N -0.537138 9 N -0.539073 10 C 0.343090 11 C 0.459946 12 C 0.251688 13 C 0.239281 14 C -0.002304 15 C 0.079644 16 C 0.064305 17 C -0.186765 18 C 0.271516 19 C 0.282906 20 C 0.060128 21 C 0.009483 22 C 0.060441 23 C 0.038982 24 C 0.063456 25 C 0.024887 26 C -0.048060 27 C -0.006506 28 C 0.354283 29 C -0.013286 30 C -0.006777 31 C 0.330666 Electronic spatial extent (au): = 99742.4020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5553 Y= 0.7254 Z= -2.8563 Tot= 11.9252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8944 YY= -191.5876 ZZ= -225.3358 XY= -94.8565 XZ= -87.2108 YZ= -4.7143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3782 YY= 13.6851 ZZ= -20.0632 XY= -94.8565 XZ= -87.2108 YZ= -4.7143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -296.9835 YYY= -5001.3254 ZZZ= -3785.2943 XYY= -979.0165 XXY= -1656.8002 XXZ= -1199.5969 XZZ= -960.9805 YZZ= -1507.8217 YYZ= -1166.5104 XYZ= -551.9419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.8169 YYYY= -91649.1162 ZZZZ= -56896.0261 XXXY= -2160.5511 XXXZ= -2762.6226 YYYX= -11357.3478 YYYZ= -26585.7737 ZZZX= -11862.7699 ZZZY= -23253.5870 XXYY= -15887.8516 XXZZ= -10731.9140 YYZZ= -21071.0907 XXYZ= -8351.3123 YYXZ= -4883.6921 ZZXY= -5260.8092 N-N= 3.134813221715D+03 E-N=-1.046975239729D+04 KE= 1.781283791098D+03 IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Feb 20 14:13:43 2024. Job cpu time: 1 days 18 hours 5 minutes 27.8 seconds. Elapsed time: 0 days 10 hours 32 minutes 25.5 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1